From 3f6d84799b631673dffbaea523b709b7e88a443a Mon Sep 17 00:00:00 2001 From: Lorenzo Paulatto Date: Thu, 16 Jul 2020 16:47:08 +0200 Subject: [PATCH 01/16] New code to add a ADDITIONAL_K_POINTS card that reads a list of k-points (automatic nont supported) and adds them with weight zero after the normal k-points. In the case of EXX calculation, more k-points are generated to ensure that all the k+q points are present (this can get very slow quickly) --- Modules/Makefile | 1 + Modules/additional_kpoints.f90 | 114 +++++++++++++++++++++++++++++++++ Modules/make.depend | 6 ++ Modules/read_cards.f90 | 66 +++++++++++++++++++ PW/src/electrons.f90 | 12 ++-- PW/src/make.depend | 1 + PW/src/setup.f90 | 3 + 7 files changed, 197 insertions(+), 6 deletions(-) create mode 100644 Modules/additional_kpoints.f90 diff --git a/Modules/Makefile b/Modules/Makefile index 6101eb694..cfd2447bf 100644 --- a/Modules/Makefile +++ b/Modules/Makefile @@ -9,6 +9,7 @@ MODFLAGS=$(BASEMOD_FLAGS) \ # list of modules MODULES = \ +additional_kpoints.o \ autopilot.o \ basic_algebra_routines.o \ becmod.o \ diff --git a/Modules/additional_kpoints.f90 b/Modules/additional_kpoints.f90 new file mode 100644 index 000000000..3a958664a --- /dev/null +++ b/Modules/additional_kpoints.f90 @@ -0,0 +1,114 @@ +! +! Copyright (C) 2020-2014 Quantum ESPRESSO group +! This file is distributed under the terms of the +! GNU General Public License. See the file `License' +! in the root directory of the present distribution, +! or http://www.gnu.org/copyleft/gpl.txt . +! +! Written by Lorenzo Paulatto , July 2020 +! +MODULE additional_kpoints + USE kinds, ONLY : DP + USE parameters, ONLY : npk + IMPLICIT NONE + REAL(DP),ALLOCATABLE :: xk_add(:,:) !, wk_add(:) + INTEGER :: nkstot_add + + + CONTAINS + ! + SUBROUTINE bcast_additional_kpoints + USE mp, ONLY : mp_bcast + USE io_global, ONLY : ionode_id + USE mp_world, ONLY : world_comm + ! + IMPLICIT NONE + CALL mp_bcast(nkstot_add, ionode_id, world_comm) + CALL mp_bcast(xk_add, ionode_id, world_comm) + + END SUBROUTINE + ! + SUBROUTINE add_additional_kpoints(nkstot, xk, wk) + USE input_parameters, ONLY : nqx1, nqx2, nqx3 + USE cell_base, ONLY : bg + USE io_global, ONLY : stdout + IMPLICIT NONE + INTEGER,INTENT(inout) :: nkstot + REAL(DP),INTENT(inout) :: xk(3,npk), wk(npk) + ! + REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:) + INTEGER :: nkstot_old + INTEGER :: nk1_old, nk2_old, nk3_old + INTEGER :: k1_old, k2_old, k3_old + INTEGER :: nqtot, i,j,k, iq, jq + REAL(DP) :: xq(3), rq(3) + ! +! IF(.not.allocated(xk) .or. .not.allocated(wk))& +! CALL errore("add_kpoints", "K-points not ready yet",1) + CALL bcast_additional_kpoints() + + ! Back-up existing points + nkstot_old = nkstot + ALLOCATE(xk_old(3,nkstot_old)) + ALLOCATE(wk_old(nkstot_old)) + xk_old = xk(1:3, 1:nkstot) + wk_old = wk(1:nkstot) +! DEALLOCATE(xk,wk) + nkstot = 0 + ! + + ! Simple case, EXX not used or used with self-exchange only: + IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN + print*, "CASE ONE ============================================================", nkstot_old + nkstot = nkstot_old + nkstot_add + IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) +! ALLOCATE(xk(3,nkstot)) +! ALLOCATE(wk(nkstot)) + xk(:,1:nkstot_old) = xk_old + xk(:,nkstot_old+1:nkstot_old+nkstot_add) = xk_add + wk(1:nkstot_old) = wk_old + wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp + nqtot=1 + ELSE + print*, "CASE TWO ============================================================" + ! Complex case, EXX with a finite grid of q-points. Ideally, we would want to use + ! The grid from module EXX, but it may not have been computed at this points. + ! Furthermore, the q-point grid is obtained by opening the k-points one, so this would + ! be a dog wagging its own tails + nqtot = nqx1*nqx2*nqx3 + nkstot = nkstot_old + nkstot_add*nqtot + IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) +! ALLOCATE(xk(3,nkstot)) +! ALLOCATE(wk(nkstot)) + xk(:,1:nkstot_old) = xk_old + wk(1:nkstot_old) = wk_old + + rq = (/nqx1,nqx2,nqx3/) + rq = 1._dp / rq + iq = nqtot + ! We do these loops backward, in this way the path is found in the last k-points + DO i = 0,nqx1-1 + DO j = 0,nqx2-1 + DO k = 0,nqx3-1 + xq = rq*(/i,j,k/) + CALL cryst_to_cart(1,xq,bg,+1) + DO jq = 1, nkstot_add + iq = iq + 1 + xk(:,iq) = xk_add(:,jq) + xq + ENDDO + ENDDO + ENDDO + ENDDO + ENDIF + + + WRITE(stdout,"(5x,a)") " --- Additional k-points: --- " + WRITE(stdout,"(5x,a,i6,a)") "A request of ",nkstot_add," k-points with zero weight added to list" + IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, " k-points where added to perform EXX calculation" +! WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:" + WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add + WRITE(stdout,*) + + END SUBROUTINE + ! +END MODULE diff --git a/Modules/make.depend b/Modules/make.depend index f1f5d9644..0f340e54c 100644 --- a/Modules/make.depend +++ b/Modules/make.depend @@ -1,3 +1,8 @@ +additional_kpoints.o : cell_base.o +additional_kpoints.o : input_parameters.o +additional_kpoints.o : io_global.o +additional_kpoints.o : kind.o +additional_kpoints.o : parameters.o atom_weight.o : kind.o autopilot.o : ../UtilXlib/mp.o autopilot.o : io_global.o @@ -299,6 +304,7 @@ qmmm.o : mp_pools.o qmmm.o : mp_world.o radial_gradients.o : kind.o random_numbers.o : kind.o +read_cards.o : additional_kpoints.o read_cards.o : autopilot.o read_cards.o : bz_form.o read_cards.o : cell_base.o diff --git a/Modules/read_cards.f90 b/Modules/read_cards.f90 index a3bb094e1..b93ec485b 100644 --- a/Modules/read_cards.f90 +++ b/Modules/read_cards.f90 @@ -178,6 +178,10 @@ CONTAINS CALL card_kpoints( input_line ) ENDIF ! + ELSEIF ( trim(card) == 'ADDITIONAL_K_POINTS' ) THEN + ! + CALL card_add_kpoints( input_line ) + ELSEIF ( trim(card) == 'OCCUPATIONS' ) THEN ! CALL card_occupations( input_line ) @@ -870,6 +874,68 @@ CONTAINS & // trim(k_points) // ' k points', 1) ! END SUBROUTINE card_kpoints + + SUBROUTINE card_add_kpoints( input_line ) + USE additional_kpoints, ONLY : nkstot_add, xk_add + IMPLICIT NONE + CHARACTER(len=*),INTENT(in) :: input_line + CHARACTER(len=256) :: input_line_aux + REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:) + INTEGER :: nk1_old, nk2_old, nk3_old, nkstot_old + INTEGER :: k1_old, k2_old, k3_old + LOGICAL, EXTERNAL :: matches + ! + IF(.not.allocated(xk) .or. .not.allocated(wk))& + CALL errore("add_kpoints", "ADDITIONAL_K_POINTS must appear after K_POINTS",1) + IF(.not.tkpoints) & + CALL errore("add_kpoints", "ADDITIONAL_K_POINTS must appear after K_POINTS",2) + IF(matches( "AUTOMATIC", input_line )) & + CALL errore("add_kpoints", "ADDITIONAL_K_POINTS cannot be 'automatic'", 3) + + ! Back-up existing points + nkstot_old = nkstot + ALLOCATE(xk_old(3,nkstot_old)) + ALLOCATE(wk_old(nkstot_old)) + xk_old = xk + wk_old = wk + nk1_old = nk1 + nk2_old = nk2 + nk3_old = nk3 + k1_old = k1 + k2_old = k2 + k3_old = k3 + DEALLOCATE(xk,wk) + + ! Prepare to read k-points again + nkstot = 0 + input_line_aux = TRIM(ADJUSTL(input_line)) + input_line_aux = input_line_aux(12:) + tkpoints = .false. + CALL card_kpoints(input_line_aux) + ! + ! Backup new points to module + nkstot_add = nkstot + IF(nkstot_add==0) CALL errore("add_kpoints", "No new k_points?",1) + ALLOCATE(xk_add(3,nkstot_add)) + xk_add = xk + + ! Put back previous stuff + DEALLOCATE(xk, wk) + nkstot = nkstot_old + ALLOCATE(xk(3,nkstot)) + ALLOCATE(wk(nkstot)) + xk = xk_old + wk = wk_old + nk1 = nk1_old + nk2 = nk2_old + nk3 = nk3_old + k1 = k1_old + k2 = k2_old + k3 = k3_old + DEALLOCATE(xk_old,wk_old) + + RETURN + END SUBROUTINE card_add_kpoints ! !------------------------------------------------------------------------ ! BEGIN manual diff --git a/PW/src/electrons.f90 b/PW/src/electrons.f90 index 4a45074a5..748411376 100644 --- a/PW/src/electrons.f90 +++ b/PW/src/electrons.f90 @@ -255,14 +255,14 @@ SUBROUTINE electrons() ENDIF ! IF ( dexx < 0.0_dp ) THEN - IF( Doloc ) THEN + !IF( Doloc ) THEN WRITE(stdout,'(5x,a,1e12.3)') "BEWARE: negative dexx:", dexx dexx = ABS ( dexx ) - ELSE - CALL errore( 'electrons', 'dexx is negative! & - & Check that exxdiv_treatment is appropriate for the system,& - & or ecutfock may be too low', 1 ) - ENDIF + !ELSE + ! CALL errore( 'electrons', 'dexx is negative! & + ! & Check that exxdiv_treatment is appropriate for the system,& + ! & or ecutfock may be too low', 1 ) + !ENDIF ENDIF ! ! remove the estimate exchange energy exxen used in the inner SCF diff --git a/PW/src/make.depend b/PW/src/make.depend index 63b6eccf2..e87e1de3e 100644 --- a/PW/src/make.depend +++ b/PW/src/make.depend @@ -1880,6 +1880,7 @@ setlocal.o : extfield.o setlocal.o : martyna_tuckerman.o setlocal.o : pwcom.o setlocal.o : scf_mod.o +setup.o : ../../Modules/additional_kpoints.o setup.o : ../../Modules/cell_base.o setup.o : ../../Modules/constants.o setup.o : ../../Modules/control_flags.o diff --git a/PW/src/setup.f90 b/PW/src/setup.f90 index 45513ac1b..aa1ccae4d 100644 --- a/PW/src/setup.f90 +++ b/PW/src/setup.f90 @@ -93,6 +93,7 @@ SUBROUTINE setup() USE paw_variables, ONLY : okpaw USE fcp_variables, ONLY : lfcpopt, lfcpdyn USE extfield, ONLY : gate + USE additional_kpoints, ONLY : add_additional_kpoints ! IMPLICIT NONE ! @@ -512,6 +513,8 @@ SUBROUTINE setup() END IF END IF ! + CALL add_additional_kpoints(nkstot, xk, wk) + ! IF ( nat==0 ) THEN ! nsym=nrot From 921f7bac6a6e249d8187e917cfa6995f228a208c Mon Sep 17 00:00:00 2001 From: Lorenzo Paulatto Date: Fri, 17 Jul 2020 08:59:05 +0200 Subject: [PATCH 02/16] Missing dependency --- Modules/make.depend | 2 ++ 1 file changed, 2 insertions(+) diff --git a/Modules/make.depend b/Modules/make.depend index 0f340e54c..b72522cf5 100644 --- a/Modules/make.depend +++ b/Modules/make.depend @@ -1,7 +1,9 @@ +additional_kpoints.o : ../UtilXlib/mp.o additional_kpoints.o : cell_base.o additional_kpoints.o : input_parameters.o additional_kpoints.o : io_global.o additional_kpoints.o : kind.o +additional_kpoints.o : mp_world.o additional_kpoints.o : parameters.o atom_weight.o : kind.o autopilot.o : ../UtilXlib/mp.o From f12526718684b51fda08213fe03dbb1d8eaa5f6b Mon Sep 17 00:00:00 2001 From: Lorenzo Paulatto Date: Fri, 14 Aug 2020 09:55:47 +0200 Subject: [PATCH 03/16] fixed automatic version number of plugins --- install/plugins_list | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/install/plugins_list b/install/plugins_list index e481b1218..ec78acc4c 100644 --- a/install/plugins_list +++ b/install/plugins_list @@ -11,7 +11,7 @@ ######################################## # URL=http://files.qe-forge.org/index.php?file= -RELEASE_VERSION := $(shell awk -F\' '/version_number/{print $$2}' ../Modules/version.f90 ) +RELEASE_VERSION := $(shell awk -F\' '/version_number/{print $$2}' ../include/version.h ) # # # Package maintainer: Andrea Ferretti From bdd12bb5528ff91a089539dbc796886a9da9466b Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 12:44:54 +0200 Subject: [PATCH 04/16] Powell minimization replaced with lmdif1 from minpack. --- Modules/Makefile | 7 +- Modules/make.depend | 1 - Modules/powell.f90 | 355 ------------------------------------------- PW/tools/ev.f90 | 46 ++++-- PW/tools/make.depend | 2 +- 5 files changed, 39 insertions(+), 372 deletions(-) delete mode 100644 Modules/powell.f90 diff --git a/Modules/Makefile b/Modules/Makefile index d57f05423..0284b4ff1 100644 --- a/Modules/Makefile +++ b/Modules/Makefile @@ -9,11 +9,9 @@ MODFLAGS=$(BASEMOD_FLAGS) \ # list of modules MODULES = \ -additional_kpoints.o \ autopilot.o \ basic_algebra_routines.o \ becmod.o \ -beef_interface.o \ bfgs_module.o \ bspline.o \ bz_form.o \ @@ -50,6 +48,8 @@ io_files.o \ io_global.o \ ions_base.o \ kind.o \ +libxc.o \ +lmdif.o \ mdiis.o \ mm_dispersion.o \ mp_bands.o \ @@ -67,7 +67,6 @@ paw_variables.o \ plugin_flags.o \ plugin_arguments.o \ plugin_variables.o \ -powell.o \ pw_dot.o \ qmmm.o \ random_numbers.o \ @@ -157,7 +156,7 @@ w0gauss.o \ w1gauss.o \ deviatoric.o -TLDEPS=libfox libutil libla libfft +TLDEPS=libiotk libfox libutil libla libfft all : libqemod.a diff --git a/Modules/make.depend b/Modules/make.depend index 15d8e8a73..2947ca5c0 100644 --- a/Modules/make.depend +++ b/Modules/make.depend @@ -235,7 +235,6 @@ plugin_flags.o : kind.o plugin_flags.o : parameters.o plugin_variables.o : kind.o plugin_variables.o : parameters.o -powell.o : kind.o pw_dot.o : ../UtilXlib/mp.o pw_dot.o : kind.o pw_dot.o : mp_pools.o diff --git a/Modules/powell.f90 b/Modules/powell.f90 deleted file mode 100644 index 73673a7d0..000000000 --- a/Modules/powell.f90 +++ /dev/null @@ -1,355 +0,0 @@ -! -! Code adapted from tpowell.f90 in order to take the function to minimize as -! an input parameter, get rid of implicit typing and common blocks. -! Original code is at -! http://jean-pierre.moreau.pagesperso-orange.fr/Fortran/tpowell_f90.txt -! and explanation at -! http://jean-pierre.moreau.pagesperso-orange.fr/Cplus/powell.pdf -! -! It is statically linked with the BRENT subroutine -! written in Fortran90 by John Burkardt -! https://people.sc.fsu.edu/~jburkardt/f_src/brent/brent.html -! which is released under LGPL, hence I guess everything is LGPL, -! but it is not made explicit by the author. -! -! Author gave permission by email, see merge request 845 -! https://gitlab.com/QEF/q-e/-/merge_requests/845 -! -MODULE POWELL - USE kinds, ONLY : DP - - PUBLIC :: POWELL_MIN - ! - PRIVATE - ! The following variables are used to pass parameters between - ! the several sub-modules of this minimizator. They can easily - ! be transformed to proper parameters if needed. - INTEGER,PARAMETER :: NMAX=50 - REAL(DP) :: PCOM(NMAX),XICOM(NMAX) - INTEGER :: NCOM - - CONTAINS - -!************************************************************** -!* Minimization of a Function FUNC of N Variables By Powell's * -!* Method Discarding the Direction of Largest Decrease * -!* ---------------------------------------------------------- * -!* SAMPLE RUN: Find a minimum of function F(x,y): * -!* F=Sin(R)/R, where R = Sqrt(x*x+y*y). * -!* * -!* Number of iterations: 2 * -!* * -!* Minimum Value: -0.217233628211222 * -!* * -!* at point: 3.17732030377375 3.17732030377375 * -!* * -!* ---------------------------------------------------------- * -!* REFERENCE: "Numerical Recipes, The Art of Scientific * -!* Computing By W.H. Press, B.P. Flannery, * -!* S.A. Teukolsky and W.T. Vetterling, * -!* Cambridge University Press, 1986" [BIBLI 08]. * -!* * -!* Fortran 90 Release By J-P Moreau, Paris. * -!* (www.jpmoreau.fr) * -!************************************************************** -! -SUBROUTINE POWELL_MIN(FUNC,P,XI,N,NP,FTOL,ITER,FRET) -!----------------------------------------------------------- -! Minimization of a function FUNC of N variables -!. Input con sists of an initial starting point P that is -! a vector oflength N; an initial matrix XI whose logical -! dimensionsare N by N, physical dimensions NP by NP, and -! whose columns contain the initial set of directions (usually -! the N unit vectors); and FTOL, the fractional tolerance in -! the function value such that failure to decrease by more -! than this amount on one iteration signals doneness. On output, -! P is set to the best point found, XI is the then-current direc- -! tion set, FRET is the returned function value at P, and -! ITER is the number of iterations taken. The routine LINMIN -! is used. -!------------------------------------------------------------ - IMPLICIT NONE !REAL*8 A-H,O-Z - ! NMAX: number of degrees of freedom - INTEGER,PARAMETER :: NMAX=20,ITMAX=20000 - REAL(DP) :: P(NP),XI(NP,NP), FTOL, FRET - INTEGER :: N,NP,ITER - REAL(DP),EXTERNAL :: FUNC - ! - REAL(DP) :: XIT(NMAX),PT(NMAX),PTT(NMAX) - REAL(DP) :: FP, DEL, FPTT, T - INTEGER :: J,IBIG,I - - IF(N>NMAX .or. N>NP) THEN - PRINT*, "Powell: dimension error" - STOP 1 - ENDIF - - FRET=FUNC(P) - DO J=1,N - PT(J)=P(J) !Save initial pont - END DO - ITER=0 -1 ITER=ITER+1 - FP=FRET - IBIG=0 - DEL=0.D0 !Will be the biggest function decrease. - DO I=1,N !In each iteration, loop over all directions in the set. - DO J=1,N !Copy the direction - XIT(J)=XI(J,I) - END DO - FPTT=FRET - CALL LINMIN(FUNC,P,XIT,N,FRET) !Minimize along it. - IF (DABS(FPTT-FRET).GT.DEL) THEN - DEL=DABS(FPTT-FRET) - IBIG=I - END IF - END DO - IF (2*DABS(FP-FRET).LE.FTOL*(DABS(FP)+DABS(FRET))) RETURN !Termination criterion - IF (ITER.EQ.ITMAX) Then - PRINT*, ' Powell exceeding maximum iterations.' - return - END IF - DO J=1,N - PTT(J)=2*P(J)-PT(J) !Construct the extrapolated point and the average - XIT(J)=P(J)-PT(J) !direction moved. Save the old starting point. - PT(J)=P(J) - END DO - FPTT=FUNC(PTT) !Function value at extrapolated point. - IF (FPTT.GE.FP) GO TO 1 !One reason not to use new direction. - T=2*(FP-2*FRET+FPTT)*(FP-FRET-DEL)**2-DEL*(FP-FPTT)**2 - IF (T.GE.0.D0) GO TO 1 !Other reason not to use new direction. - CALL LINMIN(FUNC,P,XIT,N,FRET) !Move to the minimum of the new direction. - DO J=1,N !and save the new direction - XI(J,IBIG)=XIT(J) - END DO - GO TO 1 -END SUBROUTINE POWELL_MIN - -SUBROUTINE LINMIN(FUNC,P,XI,N,FRET) -!---------------------------------------------------------- -! Given an N dimensional point P and a N dimensional direc- -! tion XI, moves and resets P to where the function FUNC(P) -! takes on a minimum along the direction XI from P, and -! replaces XI by the actual vector displacement that P was -! moved. Also returns as FRET the value of FUNC at the -! returned location P. This is actually all accomplished by -! calling the routines MNBRAK and BRENT. -!---------------------------------------------------------- - IMPLICIT NONE !REAL*8 A-H,O-Z - REAL(DP),PARAMETER :: TOL=1.D-8 - REAL(DP) :: P(N),XI(N), FRET - INTEGER :: N - REAL(DP),EXTERNAL :: FUNC - ! - INTEGER :: J - REAL(DP) :: AX, XX, BX - REAL(DP) :: FA, FX, FB, XMIN - ! - NCOM=N - DO J=1,N - PCOM(J)=P(J) - XICOM(J)=XI(J) - END DO - AX=0.D0 - XX=1.D0 - BX=2.D0 - CALL MNBRAK(FUNC,AX,XX,BX,FA,FX,FB) - FRET=BRENT(FUNC,AX,XX,BX,TOL,XMIN) - DO J=1,N - XI(J)=XMIN*XI(J) - P(J)=P(J)+XI(J) - END DO - RETURN - -END SUBROUTINE LINMIN - -REAL(DP) FUNCTION F1DIM(FUNC,X) - IMPLICIT NONE !REAL*8 A-H,O-Z - REAL(DP),EXTERNAL :: FUNC - REAL(DP) :: X, XT(NMAX) - INTEGER :: J - DO J=1, NCOM - XT(J)=PCOM(J)+X*XICOM(J) - END DO - F1DIM = FUNC(XT) - RETURN - END FUNCTION F1DIM - - -SUBROUTINE MNBRAK(FUNC,AX,BX,CX,FA,FB,FC) -!---------------------------------------------------------------------- -!Given a Function F1DIM(FUNC,X), and given distinct initial points AX and -!BX, this routine searches in the downhill direction (defined by the -!F1DIMtion as evaluated at the initial points) and returns new points -!AX, BX, CX which bracket a minimum of the Function. Also returned -!are the Function values at the three points, FA, FB and FC. -IMPLICIT NONE !REAL*8 A-H,O-Z -REAL(DP),PARAMETER :: GOLD=1.618034, GLIMIT=100.,TINY=1.D-20 -!The first parameter is the default ratio by which successive intervals -!are magnified; the second is the maximum magnification allowed for -!a parabolic-fit step. -!---------------------------------------------------------------------- -REAL(DP),EXTERNAL :: FUNC -REAL(DP) :: AX,BX,CX,FA,FB,FC -REAL(DP) :: DUM, R, Q, U, ULIM, FU - -FA=F1DIM(FUNC,AX) -FB=F1DIM(FUNC,BX) -IF(FB.GT.FA) THEN - DUM=AX - AX=BX - BX=DUM - DUM=FB - FB=FA - FA=DUM -ENDIF -CX=BX+GOLD*(BX-AX) -FC=F1DIM(FUNC,CX) -1 IF(FB.GE.FC) THEN - R=(BX-AX)*(FB-FC) - Q=(BX-CX)*(FB-FA) - U=BX-((BX-CX)*Q-(BX-AX)*R)/(2.*SIGN(MAX(ABS(Q-R),TINY),Q-R)) - ULIM=BX+GLIMIT*(CX-BX) - IF((BX-U)*(U-CX).GT.0) THEN - FU=F1DIM(FUNC,U) - IF(FU.LT.FC) THEN - AX=BX - FA=FB - BX=U - FB=FU - GOTO 1 - ELSE IF(FU.GT.FB) THEN - CX=U - FC=FU - GOTO 1 - ENDIF - U=CX+GOLD*(CX-BX) - FU=F1DIM(FUNC,U) - ELSE IF((CX-U)*(U-ULIM).GT.0) THEN - FU=F1DIM(FUNC,U) - IF(FU.LT.FC) THEN - BX=CX - CX=U - U=CX+GOLD*(CX-BX) - FB=FC - FC=FU - FU=F1DIM(FUNC,U) - ENDIF - ELSE IF((U-ULIM)*(ULIM-CX).GE.0) THEN - U=ULIM - FU=F1DIM(FUNC,U) - ELSE - U=CX+GOLD*(CX-BX) - FU=F1DIM(FUNC,U) - ENDIF - AX=BX - BX=CX - CX=U - FA=FB - FB=FC - FC=FU - GOTO 1 -ENDIF -RETURN -END SUBROUTINE MNBRAK - -REAL(DP) FUNCTION BRENT(FUNC,AX,BX,CX,TOL,XMIN) -!------------------------------------------------------------------- -!Given a function F1DIM, and a bracketing triplet of abscissas -!AX,BX,CX (such that BX is between AX and CX, and F(BX) is less -!than both F(AX) and F(CX)), this routine isolates the minimum -!to a fractional precision of about TOL using Brent's method. -!The abscissa of the minimum is returned in XMIN, and the minimum -!function value is returned as BRENT, the returned function value. -!------------------------------------------------------------------- -IMPLICIT NONE !REAL*8 A-H,O-Z -REAL(DP),EXTERNAL :: FUNC -INTEGER,PARAMETER :: ITMAX=100000 -REAL(DP) :: CGOLD=.3819660,ZEPS=1.D-10 -!Maximum allowed number of iterations; golden ration; and a small -!number which protects against trying to achieve fractional accuracy -!for a minimum that happens to be exactly zero. -REAL(DP) :: AX,BX,CX,TOL,XMIN -REAL(DP) :: A,B,X,V,W,E,FX,FU,FV,FW, TOL1,TOL2,R,Q,P,ETEMP,D,U,XM -INTEGER :: ITER -A=MIN(AX,CX) -B=MAX(AX,CX) -V=BX -W=V -X=V -E=0. -FX=F1DIM(FUNC,X) -FV=FX -FW=FX -DO ITER=1,ITMAX !main loop - XM=0.5*(A+B) - TOL1=TOL*ABS(X)+ZEPS - TOL2=2.*TOL1 - IF (ABS(X-XM).LE.(TOL2-.5*(B-A))) GOTO 3 !Test for done here - IF (ABS(E).GT.TOL1) THEN !Construct a trial parabolic fit - R=(X-W)*(FX-FV) - Q=(X-V)*(FX-FW) - P=(X-V)*Q-(X-W)*R - Q=.2*(Q-R) - IF (Q.GT.0) P=-P - Q=ABS(Q) - ETEMP=E - E=D - IF (ABS(P).GE.ABS(.5*Q*ETEMP).OR.P.LE.Q*(A-X).OR. & - P.GE.Q*(B-X)) GOTO 1 -! The above conditions determine the acceptability of the -! parabolic fit. Here it is o.k.: - D=P/Q - U=X+D - IF (U-A.LT.TOL2.OR.B-U.LT.TOL2) D=SIGN(TOL1,XM-X) - GOTO 2 - ENDIF -1 IF (X.GE.XM) THEN - E=A-X - ELSE - E=B-X - ENDIF - D=CGOLD*E -2 IF (ABS(D).GE.TOL1) THEN - U=X+D - ELSE - U=X+SIGN(TOL1,D) - ENDIF - FU=F1DIM(FUNC,U) !This the one function evaluation per iteration - IF (FU.LE.FX) THEN - IF (U.GE.X) THEN - A=X - ELSE - B=X - ENDIF - V=W - FV=FW - W=X - FW=FX - X=U - FX=FU - ELSE - IF (U.LT.X) THEN - A=U - ELSE - B=U - ENDIF - IF (FU.LE.FW.OR.W.EQ.X) THEN - V=W - FV=FW - W=U - FW=FU - ELSE IF (FU.LE.FV.OR.V.EQ.X.OR.V.EQ.W) THEN - V=U - FV=FU - ENDIF - ENDIF - END DO - PRINT*,' Brent exceed maximum iterations.' -3 XMIN=X !exit section - BRENT=FX - RETURN -END FUNCTION BRENT - -!end of file tpowell.f90 -END MODULE diff --git a/PW/tools/ev.f90 b/PW/tools/ev.f90 index d5e02af65..840dac7c3 100644 --- a/PW/tools/ev.f90 +++ b/PW/tools/ev.f90 @@ -364,29 +364,39 @@ PROGRAM ev 99 RETURN END SUBROUTINE write_results ! - - ! This funtion is passed to POWELL to be minimized - REAL(DP) FUNCTION FCHISQ(par_) + + ! This subroutine is passed to LMDIF to be minimized + SUBROUTINE SCHISQ(m_, n_, par_, f_, i_) IMPLICIT NONE - REAL(DP),INTENT(in) :: par_(nmaxpar) + INTEGER,INTENT(in) :: m_, n_ + INTEGER,INTENT(inout) :: i_ + REAL(DP),INTENT(in) :: par_(n_) + REAL(DP),INTENT(out) :: f_(m_) REAL(DP) :: chisq_ - CALL eqstate(npar,par_,chisq_) - FCHISQ = chisq_ - END FUNCTION - + IF(m_/=n_) THEN + i_ = -999 + RETURN + ENDIF + ! + CALL eqstate(n_,par_,chisq_) + f_=0._dp + f_(1) = chisq_ + END SUBROUTINE !----------------------------------------------------------------------- SUBROUTINE find_minimum(npar,par,chisq) !----------------------------------------------------------------------- ! - USE powell, ONLY : POWELL_MIN + USE lmdif_module, ONLY : lmdif1 IMPLICIT NONE INTEGER ,INTENT(in) :: npar REAL(DP),INTENT(out) :: par(nmaxpar) REAL(DP),INTENT(out) :: chisq ! - REAL(DP) :: xi(npar,npar) + REAL(DP) :: xi(npar,npar), vchisq(npar) INTEGER :: i + INTEGER :: lwa, iwa(npar) + REAL(DP),ALLOCATABLE :: wa(:) ! xi = 0._dp FORALL(i=1:npar) xi(i,i) = 1._dp @@ -394,8 +404,22 @@ PROGRAM ev par(2) = 500.0d0 par(3) = 5.0d0 par(4) = -0.01d0 ! unused for some eos + + lwa = npar**2 + 6*npar + ALLOCATE(wa(lwa)) ! - CALL POWELL_MIN(FCHISQ,par,xi,npar,npar,1.d-12,i,chisq) + CALL lmdif1(SCHISQ, npar, npar, par, vchisq, 1.d-12, i, iwa, wa, lwa) + DEALLOCATE(wa) + ! + IF(i>0 .and. i<5) THEN + PRINT*, "Minimization succeeded" + ELSEIF(i>=5) THEN + PRINT*, "Minimization stopped before convergence" + ELSEIF(i<=0) THEN + PRINT*, "Minimization error" + STOP + ENDIF + !chisq = vchisq(1) ! CALL eqstate(npar,par,chisq) diff --git a/PW/tools/make.depend b/PW/tools/make.depend index 34abc5b3d..2860d3c05 100644 --- a/PW/tools/make.depend +++ b/PW/tools/make.depend @@ -2,9 +2,9 @@ cell2ibrav.o : ../../Modules/kind.o ev.o : ../../Modules/constants.o ev.o : ../../Modules/io_global.o ev.o : ../../Modules/kind.o +ev.o : ../../Modules/lmdif.o ev.o : ../../Modules/mp_global.o ev.o : ../../Modules/mp_world.o -ev.o : ../../Modules/powell.o ev.o : ../../UtilXlib/mp.o ibrav2cell.o : ../../Modules/constants.o ibrav2cell.o : ../../Modules/kind.o From 56637aee2a9b1ba3dcc71d1d8561dc906cbc2007 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 12:46:17 +0200 Subject: [PATCH 05/16] Added lmdif.f90 --- Modules/lmdif.f90 | 1684 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 1684 insertions(+) create mode 100644 Modules/lmdif.f90 diff --git a/Modules/lmdif.f90 b/Modules/lmdif.f90 new file mode 100644 index 000000000..507be4ba1 --- /dev/null +++ b/Modules/lmdif.f90 @@ -0,0 +1,1684 @@ +! Minpack Copyright Notice (1999) University of Chicago. All rights reserved +! +! Redistribution and use in source and binary forms, with or +! without modification, are permitted provided that the +! following conditions are met: +! +! 1. Redistributions of source code must retain the above +! copyright notice, this list of conditions and the following +! disclaimer. +! +! 2. Redistributions in binary form must reproduce the above +! copyright notice, this list of conditions and the following +! disclaimer in the documentation and/or other materials +! provided with the distribution. +! +! 3. The end-user documentation included with the +! redistribution, if any, must include the following +! acknowledgment: +! +! "This product includes software developed by the +! University of Chicago, as Operator of Argonne National +! Laboratory. +! +! Alternately, this acknowledgment may appear in the software +! itself, if and wherever such third-party acknowledgments +! normally appear. +! +! 4. WARRANTY DISCLAIMER. THE SOFTWARE IS SUPPLIED "AS IS" +! WITHOUT WARRANTY OF ANY KIND. THE COPYRIGHT HOLDER, THE +! UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, AND +! THEIR EMPLOYEES: (1) DISCLAIM ANY WARRANTIES, EXPRESS OR +! IMPLIED, INCLUDING BUT NOT LIMITED TO ANY IMPLIED WARRANTIES +! OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE +! OR NON-INFRINGEMENT, (2) DO NOT ASSUME ANY LEGAL LIABILITY +! OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR +! USEFULNESS OF THE SOFTWARE, (3) DO NOT REPRESENT THAT USE OF +! THE SOFTWARE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS, (4) +! DO NOT WARRANT THAT THE SOFTWARE WILL FUNCTION +! UNINTERRUPTED, THAT IT IS ERROR-FREE OR THAT ANY ERRORS WILL +! BE CORRECTED. +! +! 5. LIMITATION OF LIABILITY. IN NO EVENT WILL THE COPYRIGHT +! HOLDER, THE UNITED STATES, THE UNITED STATES DEPARTMENT OF +! ENERGY, OR THEIR EMPLOYEES: BE LIABLE FOR ANY INDIRECT, +! INCIDENTAL, CONSEQUENTIAL, SPECIAL OR PUNITIVE DAMAGES OF +! ANY KIND OR NATURE, INCLUDING BUT NOT LIMITED TO LOSS OF +! PROFITS OR LOSS OF DATA, FOR ANY REASON WHATSOEVER, WHETHER +! SUCH LIABILITY IS ASSERTED ON THE BASIS OF CONTRACT, TORT +! (INCLUDING NEGLIGENCE OR STRICT LIABILITY), OR OTHERWISE, +! EVEN IF ANY OF SAID PARTIES HAS BEEN WARNED OF THE +! POSSIBILITY OF SUCH LOSS OR DAMAGES. +! +! -- End of copyright notice +! +! Contains lmdif1 method and dependencies, converted to fortran90 +! syntax and module interface, September 2020 +! +! Notes on usage: +! lmdif1 minimizes the sum of squares of m functions of n parameters. +! For some reason, n cannot be larger than m. This means that if you want to +! minimize a scalar value (i.e. chi-square), you'll have to pad it with zeros +! to form and array of size n. +! +! +MODULE lmdif_module + + PRIVATE + PUBLIC :: lmdif + PUBLIC :: lmdif1 ! easy to use interface, scroll down for documentation + + CONTAINS + + DOUBLEPRECISION function dpmpar (i) + INTEGER i +! ********** +! +! Function dpmpar +! +! This function provides double precision machine parameters +! when the appropriate set of data statements is activated (by +! removing the c from column 1) and all other data statements are +! rendered inactive. Most of the parameter values were obtained +! from the corresponding Bell Laboratories Port Library function. +! +! The function statement is +! +! double precision function dpmpar(i) +! +! where +! +! i is an integer input variable set to 1, 2, or 3 which +! selects the desired machine parameter. If the machine has +! t base b digits and its smallest and largest exponents are +! emin and emax, respectively, then these parameters are +! +! dpmpar(1) = b**(1 - t), the machine precision, +! +! dpmpar(2) = b**(emin - 1), the smallest magnitude, +! +! dpmpar(3) = b**emax*(1 - b**(-t)), the largest magnitude. +! +! Argonne National Laboratory. MINPACK Project. November 1996. +! Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More' +! +! ********** + INTEGER mcheps (4) + INTEGER minmag (4) + INTEGER maxmag (4) + DOUBLEPRECISION dmach (3) + EQUIVALENCE (dmach (1), mcheps (1) ) + EQUIVALENCE (dmach (2), minmag (1) ) + EQUIVALENCE (dmach (3), maxmag (1) ) +! +! Machine constants for the IBM 360/370 series, +! the Amdahl 470/V6, the ICL 2900, the Itel AS/6, +! the Xerox Sigma 5/7/9 and the Sel systems 85/86. +! +! data mcheps(1),mcheps(2) / z34100000, z00000000 / +! data minmag(1),minmag(2) / z00100000, z00000000 / +! data maxmag(1),maxmag(2) / z7fffffff, zffffffff / +! +! Machine constants for the Honeywell 600/6000 series. +! +! data mcheps(1),mcheps(2) / o606400000000, o000000000000 / +! data minmag(1),minmag(2) / o402400000000, o000000000000 / +! data maxmag(1),maxmag(2) / o376777777777, o777777777777 / +! +! Machine constants for the CDC 6000/7000 series. +! +! data mcheps(1) / 15614000000000000000b / +! data mcheps(2) / 15010000000000000000b / +! +! data minmag(1) / 00604000000000000000b / +! data minmag(2) / 00000000000000000000b / +! +! data maxmag(1) / 37767777777777777777b / +! data maxmag(2) / 37167777777777777777b / +! +! Machine constants for the PDP-10 (KA processor). +! +! data mcheps(1),mcheps(2) / "114400000000, "000000000000 / +! data minmag(1),minmag(2) / "033400000000, "000000000000 / +! data maxmag(1),maxmag(2) / "377777777777, "344777777777 / +! +! Machine constants for the PDP-10 (KI processor). +! +! data mcheps(1),mcheps(2) / "104400000000, "000000000000 / +! data minmag(1),minmag(2) / "000400000000, "000000000000 / +! data maxmag(1),maxmag(2) / "377777777777, "377777777777 / +! +! Machine constants for the PDP-11. +! +! data mcheps(1),mcheps(2) / 9472, 0 / +! data mcheps(3),mcheps(4) / 0, 0 / +! +! data minmag(1),minmag(2) / 128, 0 / +! data minmag(3),minmag(4) / 0, 0 / +! +! data maxmag(1),maxmag(2) / 32767, -1 / +! data maxmag(3),maxmag(4) / -1, -1 / +! +! Machine constants for the Burroughs 6700/7700 systems. +! +! data mcheps(1) / o1451000000000000 / +! data mcheps(2) / o0000000000000000 / +! +! data minmag(1) / o1771000000000000 / +! data minmag(2) / o7770000000000000 / +! +! data maxmag(1) / o0777777777777777 / +! data maxmag(2) / o7777777777777777 / +! +! Machine constants for the Burroughs 5700 system. +! +! data mcheps(1) / o1451000000000000 / +! data mcheps(2) / o0000000000000000 / +! +! data minmag(1) / o1771000000000000 / +! data minmag(2) / o0000000000000000 / +! +! data maxmag(1) / o0777777777777777 / +! data maxmag(2) / o0007777777777777 / +! +! Machine constants for the Burroughs 1700 system. +! +! data mcheps(1) / zcc6800000 / +! data mcheps(2) / z000000000 / +! +! data minmag(1) / zc00800000 / +! data minmag(2) / z000000000 / +! +! data maxmag(1) / zdffffffff / +! data maxmag(2) / zfffffffff / +! +! Machine constants for the Univac 1100 series. +! +! data mcheps(1),mcheps(2) / o170640000000, o000000000000 / +! data minmag(1),minmag(2) / o000040000000, o000000000000 / +! data maxmag(1),maxmag(2) / o377777777777, o777777777777 / +! +! Machine constants for the Data General Eclipse S/200. +! +! Note - it may be appropriate to include the following card - +! static dmach(3) +! +! data minmag/20k,3*0/,maxmag/77777k,3*177777k/ +! data mcheps/32020k,3*0/ +! +! Machine constants for the Harris 220. +! +! data mcheps(1),mcheps(2) / '20000000, '00000334 / +! data minmag(1),minmag(2) / '20000000, '00000201 / +! data maxmag(1),maxmag(2) / '37777777, '37777577 / +! +! Machine constants for the Cray-1. +! +! data mcheps(1) / 0376424000000000000000b / +! data mcheps(2) / 0000000000000000000000b / +! +! data minmag(1) / 0200034000000000000000b / +! data minmag(2) / 0000000000000000000000b / +! +! data maxmag(1) / 0577777777777777777777b / +! data maxmag(2) / 0000007777777777777776b / +! +! Machine constants for the Prime 400. +! +! data mcheps(1),mcheps(2) / :10000000000, :00000000123 / +! data minmag(1),minmag(2) / :10000000000, :00000100000 / +! data maxmag(1),maxmag(2) / :17777777777, :37777677776 / +! +! Machine constants for the VAX-11. +! +! data mcheps(1),mcheps(2) / 9472, 0 / +! data minmag(1),minmag(2) / 128, 0 / +! data maxmag(1),maxmag(2) / -32769, -1 / +! +! Machine constants for IEEE machines. +! + DATA dmach (1) / 2.22044604926d-16 / + DATA dmach (2) / 2.22507385852d-308 / + DATA dmach (3) / 1.79769313485d+308 / +! + dpmpar = dmach (i) + RETURN +! +! Last card of function dpmpar. +! + END FUNCTION dpmpar + DOUBLEPRECISION function enorm (n, x) + INTEGER n + DOUBLEPRECISION x (n) +! ********** +! +! function enorm +! +! given an n-vector x, this function calculates the +! euclidean norm of x. +! +! the euclidean norm is computed by accumulating the sum of +! squares in three different sums. the sums of squares for the +! small and large components are scaled so that no overflows +! occur. non-destructive underflows are permitted. underflows +! and overflows do not occur in the computation of the unscaled +! sum of squares for the intermediate components. +! the definitions of small, intermediate and large components +! depend on two constants, rdwarf and rgiant. the main +! restrictions on these constants are that rdwarf**2 not +! underflow and rgiant**2 not overflow. the constants +! given here are suitable for every known computer. +! +! the function statement is +! +! double precision function enorm(n,x) +! +! where +! +! n is a positive integer input variable. +! +! x is an input array of length n. +! +! subprograms called +! +! fortran-supplied ... dabs,dsqrt +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i + DOUBLEPRECISION agiant, floatn, one, rdwarf, rgiant, s1, s2, s3, & + xabs, x1max, x3max, zero + DATA one, zero, rdwarf, rgiant / 1.0d0, 0.0d0, 3.834d-20, & + 1.304d19 / + s1 = zero + s2 = zero + s3 = zero + x1max = zero + x3max = zero + floatn = n + agiant = rgiant / floatn + DO 90 i = 1, n + xabs = dabs (x (i) ) + IF (xabs.gt.rdwarf.and.xabs.lt.agiant) goto 70 + IF (xabs.le.rdwarf) goto 30 +! +! sum for large components. +! + IF (xabs.le.x1max) goto 10 + s1 = one+s1 * (x1max / xabs) **2 + x1max = xabs + GOTO 20 + 10 CONTINUE + s1 = s1 + (xabs / x1max) **2 + 20 CONTINUE + GOTO 60 + 30 CONTINUE +! +! sum for small components. +! + IF (xabs.le.x3max) goto 40 + s3 = one+s3 * (x3max / xabs) **2 + x3max = xabs + GOTO 50 + 40 CONTINUE + IF (xabs.ne.zero) s3 = s3 + (xabs / x3max) **2 + 50 CONTINUE + 60 CONTINUE + GOTO 80 + 70 CONTINUE +! +! sum for intermediate components. +! + s2 = s2 + xabs**2 + 80 CONTINUE + 90 END DO +! +! calculation of norm. +! + IF (s1.eq.zero) goto 100 + enorm = x1max * dsqrt (s1 + (s2 / x1max) / x1max) + GOTO 130 + 100 CONTINUE + IF (s2.eq.zero) goto 110 + IF (s2.ge.x3max) enorm = dsqrt (s2 * (one+ (x3max / s2) * (x3max *& + s3) ) ) + IF (s2.lt.x3max) enorm = dsqrt (x3max * ( (s2 / x3max) + (x3max * & + s3) ) ) + GOTO 120 + 110 CONTINUE + enorm = x3max * dsqrt (s3) + 120 CONTINUE + 130 CONTINUE + RETURN +! +! last card of function enorm. +! + END FUNCTION enorm + SUBROUTINE fdjac2 (fcn, m, n, x, fvec, fjac, ldfjac, iflag, & + epsfcn, wa) + INTEGER m, n, ldfjac, iflag + DOUBLEPRECISION epsfcn + DOUBLEPRECISION x (n), fvec (m), fjac (ldfjac, n), wa (m) +! ********** +! +! subroutine fdjac2 +! +! this subroutine computes a forward-difference approximation +! to the m by n jacobian matrix associated with a specified +! problem of m functions in n variables. +! +! the subroutine statement is +! +! subroutine fdjac2(fcn,m,n,x,fvec,fjac,ldfjac,iflag,epsfcn,wa) +! +! where +! +! fcn is the name of the user-supplied subroutine which +! calculates the functions. fcn must be declared +! in an external statement in the user calling +! program, and should be written as follows. +! +! subroutine fcn(m,n,x,fvec,iflag) +! integer m,n,iflag +! double precision x(n),fvec(m) +! ---------- +! calculate the functions at x and +! return this vector in fvec. +! ---------- +! return +! end +! +! the value of iflag should not be changed by fcn unless +! the user wants to terminate execution of fdjac2. +! in this case set iflag to a negative integer. +! +! m is a positive integer input variable set to the number +! of functions. +! +! n is a positive integer input variable set to the number +! of variables. n must not exceed m. +! +! x is an input array of length n. +! +! fvec is an input array of length m which must contain the +! functions evaluated at x. +! +! fjac is an output m by n array which contains the +! approximation to the jacobian matrix evaluated at x. +! +! ldfjac is a positive integer input variable not less than m +! which specifies the leading dimension of the array fjac. +! +! iflag is an integer variable which can be used to terminate +! the execution of fdjac2. see description of fcn. +! +! epsfcn is an input variable used in determining a suitable +! step length for the forward-difference approximation. this +! approximation assumes that the relative errors in the +! functions are of the order of epsfcn. if epsfcn is less +! than the machine precision, it is assumed that the relative +! errors in the functions are of the order of the machine +! precision. +! +! wa is a work array of length m. +! +! subprograms called +! +! user-supplied ...... fcn +! +! minpack-supplied ... dpmpar +! +! fortran-supplied ... dabs,dmax1,dsqrt +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i, j + DOUBLEPRECISION eps, epsmch, h, temp, zero + !DOUBLEPRECISION dpmpar + DATA zero / 0.0d0 / +! +! epsmch is the machine precision. +! + epsmch = dpmpar (1) +! + eps = dsqrt (dmax1 (epsfcn, epsmch) ) + DO 20 j = 1, n + temp = x (j) + h = eps * dabs (temp) + IF (h.eq.zero) h = eps + x (j) = temp + h + CALL fcn (m, n, x, wa, iflag) + IF (iflag.lt.0) goto 30 + x (j) = temp + DO 10 i = 1, m + fjac (i, j) = (wa (i) - fvec (i) ) / h + 10 END DO + 20 END DO + 30 CONTINUE + RETURN +! +! last card of subroutine fdjac2. +! + END SUBROUTINE fdjac2 + SUBROUTINE lmdif (fcn, m, n, x, fvec, ftol, xtol, gtol, maxfev, & + epsfcn, diag, mode, factor, nprint, info, nfev, fjac, ldfjac, & + ipvt, qtf, wa1, wa2, wa3, wa4) + INTEGER m, n, maxfev, mode, nprint, info, nfev, ldfjac + INTEGER ipvt (n) + DOUBLEPRECISION ftol, xtol, gtol, epsfcn, factor + DOUBLEPRECISION x (n), fvec (m), diag (n), fjac (ldfjac, n), & + qtf (n), wa1 (n), wa2 (n), wa3 (n), wa4 (m) + EXTERNAL fcn +! ********** +! +! subroutine lmdif +! +! the purpose of lmdif is to minimize the sum of the squares of +! m nonlinear functions in n variables by a modification of +! the levenberg-marquardt algorithm. the user must provide a +! subroutine which calculates the functions. the jacobian is +! then calculated by a forward-difference approximation. +! +! the subroutine statement is +! +! subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, +! diag,mode,factor,nprint,info,nfev,fjac, +! ldfjac,ipvt,qtf,wa1,wa2,wa3,wa4) +! +! where +! +! fcn is the name of the user-supplied subroutine which +! calculates the functions. fcn must be declared +! in an external statement in the user calling +! program, and should be written as follows. +! +! subroutine fcn(m,n,x,fvec,iflag) +! integer m,n,iflag +! double precision x(n),fvec(m) +! ---------- +! calculate the functions at x and +! return this vector in fvec. +! ---------- +! return +! end +! +! the value of iflag should not be changed by fcn unless +! the user wants to terminate execution of lmdif. +! in this case set iflag to a negative integer. +! +! m is a positive integer input variable set to the number +! of functions. +! +! n is a positive integer input variable set to the number +! of variables. n must not exceed m. +! +! x is an array of length n. on input x must contain +! an initial estimate of the solution vector. on output x +! contains the final estimate of the solution vector. +! +! fvec is an output array of length m which contains +! the functions evaluated at the output x. +! +! ftol is a nonnegative input variable. termination +! occurs when both the actual and predicted relative +! reductions in the sum of squares are at most ftol. +! therefore, ftol measures the relative error desired +! in the sum of squares. +! +! xtol is a nonnegative input variable. termination +! occurs when the relative error between two consecutive +! iterates is at most xtol. therefore, xtol measures the +! relative error desired in the approximate solution. +! +! gtol is a nonnegative input variable. termination +! occurs when the cosine of the angle between fvec and +! any column of the jacobian is at most gtol in absolute +! value. therefore, gtol measures the orthogonality +! desired between the function vector and the columns +! of the jacobian. +! +! maxfev is a positive integer input variable. termination +! occurs when the number of calls to fcn is at least +! maxfev by the end of an iteration. +! +! epsfcn is an input variable used in determining a suitable +! step length for the forward-difference approximation. this +! approximation assumes that the relative errors in the +! functions are of the order of epsfcn. if epsfcn is less +! than the machine precision, it is assumed that the relative +! errors in the functions are of the order of the machine +! precision. +! +! diag is an array of length n. if mode = 1 (see +! below), diag is internally set. if mode = 2, diag +! must contain positive entries that serve as +! multiplicative scale factors for the variables. +! +! mode is an integer input variable. if mode = 1, the +! variables will be scaled internally. if mode = 2, +! the scaling is specified by the input diag. other +! values of mode are equivalent to mode = 1. +! +! factor is a positive input variable used in determining the +! initial step bound. this bound is set to the product of +! factor and the euclidean norm of diag*x if nonzero, or else +! to factor itself. in most cases factor should lie in the +! interval (.1,100.). 100. is a generally recommended value. +! +! nprint is an integer input variable that enables controlled +! printing of iterates if it is positive. in this case, +! fcn is called with iflag = 0 at the beginning of the first +! iteration and every nprint iterations thereafter and +! immediately prior to return, with x and fvec available +! for printing. if nprint is not positive, no special calls +! of fcn with iflag = 0 are made. +! +! info is an integer output variable. if the user has +! terminated execution, info is set to the (negative) +! value of iflag. see description of fcn. otherwise, +! info is set as follows. +! +! info = 0 improper input parameters. +! +! info = 1 both actual and predicted relative reductions +! in the sum of squares are at most ftol. +! +! info = 2 relative error between two consecutive iterates +! is at most xtol. +! +! info = 3 conditions for info = 1 and info = 2 both hold. +! +! info = 4 the cosine of the angle between fvec and any +! column of the jacobian is at most gtol in +! absolute value. +! +! info = 5 number of calls to fcn has reached or +! exceeded maxfev. +! +! info = 6 ftol is too small. no further reduction in +! the sum of squares is possible. +! +! info = 7 xtol is too small. no further improvement in +! the approximate solution x is possible. +! +! info = 8 gtol is too small. fvec is orthogonal to the +! columns of the jacobian to machine precision. +! +! nfev is an integer output variable set to the number of +! calls to fcn. +! +! fjac is an output m by n array. the upper n by n submatrix +! of fjac contains an upper triangular matrix r with +! diagonal elements of nonincreasing magnitude such that +! +! t t t +! p *(jac *jac)*p = r *r, +! +! where p is a permutation matrix and jac is the final +! calculated jacobian. column j of p is column ipvt(j) +! (see below) of the identity matrix. the lower trapezoidal +! part of fjac contains information generated during +! the computation of r. +! +! ldfjac is a positive integer input variable not less than m +! which specifies the leading dimension of the array fjac. +! +! ipvt is an integer output array of length n. ipvt +! defines a permutation matrix p such that jac*p = q*r, +! where jac is the final calculated jacobian, q is +! orthogonal (not stored), and r is upper triangular +! with diagonal elements of nonincreasing magnitude. +! column j of p is column ipvt(j) of the identity matrix. +! +! qtf is an output array of length n which contains +! the first n elements of the vector (q transpose)*fvec. +! +! wa1, wa2, and wa3 are work arrays of length n. +! +! wa4 is a work array of length m. +! +! subprograms called +! +! user-supplied ...... fcn +! +! minpack-supplied ... dpmpar,enorm,fdjac2,lmpar,qrfac +! +! fortran-supplied ... dabs,dmax1,dmin1,dsqrt,mod +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i, iflag, iter, j, l + DOUBLEPRECISION actred, delta, dirder, epsmch, fnorm, fnorm1, & + gnorm, one, par, pnorm, prered, p1, p5, p25, p75, p0001, ratio, & + sum, temp, temp1, temp2, xnorm, zero + !DOUBLEPRECISION dpmpar, enorm + DATA one, p1, p5, p25, p75, p0001, zero / 1.0d0, 1.0d-1, 5.0d-1, & + 2.5d-1, 7.5d-1, 1.0d-4, 0.0d0 / +! +! epsmch is the machine precision. +! + epsmch = dpmpar (1) +! + info = 0 + iflag = 0 + nfev = 0 +! +! check the input parameters for errors. +! + IF (n.le.0.or.m.lt.n.or.ldfjac.lt.m.or.ftol.lt.zero.or.xtol.lt.zer& + &o.or.gtol.lt.zero.or.maxfev.le.0.or.factor.le.zero) goto 300 + IF (mode.ne.2) goto 20 + DO 10 j = 1, n + IF (diag (j) .le.zero) goto 300 + 10 END DO + 20 CONTINUE +! +! evaluate the function at the starting point +! and calculate its norm. +! + iflag = 1 + CALL fcn (m, n, x, fvec, iflag) + nfev = 1 + IF (iflag.lt.0) goto 300 + fnorm = enorm (m, fvec) +! +! initialize levenberg-marquardt parameter and iteration counter. +! + par = zero + iter = 1 +! +! beginning of the outer loop. +! + 30 CONTINUE +! +! calculate the jacobian matrix. +! + iflag = 2 + CALL fdjac2 (fcn, m, n, x, fvec, fjac, ldfjac, iflag, epsfcn, wa4) + nfev = nfev + n + IF (iflag.lt.0) goto 300 +! +! if requested, call fcn to enable printing of iterates. +! + IF (nprint.le.0) goto 40 + iflag = 0 + IF (mod (iter - 1, nprint) .eq.0) call fcn (m, n, x, fvec, iflag) + IF (iflag.lt.0) goto 300 + 40 CONTINUE +! +! compute the qr factorization of the jacobian. +! + CALL qrfac (m, n, fjac, ldfjac, .true., ipvt, n, wa1, wa2, wa3) +! +! on the first iteration and if mode is 1, scale according +! to the norms of the columns of the initial jacobian. +! + IF (iter.ne.1) goto 80 + IF (mode.eq.2) goto 60 + DO 50 j = 1, n + diag (j) = wa2 (j) + IF (wa2 (j) .eq.zero) diag (j) = one + 50 END DO + 60 CONTINUE +! +! on the first iteration, calculate the norm of the scaled x +! and initialize the step bound delta. +! + DO 70 j = 1, n + wa3 (j) = diag (j) * x (j) + 70 END DO + xnorm = enorm (n, wa3) + delta = factor * xnorm + IF (delta.eq.zero) delta = factor + 80 CONTINUE +! +! form (q transpose)*fvec and store the first n components in +! qtf. +! + DO 90 i = 1, m + wa4 (i) = fvec (i) + 90 END DO + DO 130 j = 1, n + IF (fjac (j, j) .eq.zero) goto 120 + sum = zero + DO 100 i = j, m + sum = sum + fjac (i, j) * wa4 (i) + 100 END DO + temp = - sum / fjac (j, j) + DO 110 i = j, m + wa4 (i) = wa4 (i) + fjac (i, j) * temp + 110 END DO + 120 CONTINUE + fjac (j, j) = wa1 (j) + qtf (j) = wa4 (j) + 130 END DO +! +! compute the norm of the scaled gradient. +! + gnorm = zero + IF (fnorm.eq.zero) goto 170 + DO 160 j = 1, n + l = ipvt (j) + IF (wa2 (l) .eq.zero) goto 150 + sum = zero + DO 140 i = 1, j + sum = sum + fjac (i, j) * (qtf (i) / fnorm) + 140 END DO + gnorm = dmax1 (gnorm, dabs (sum / wa2 (l) ) ) + 150 CONTINUE + 160 END DO + 170 CONTINUE +! +! test for convergence of the gradient norm. +! + IF (gnorm.le.gtol) info = 4 + IF (info.ne.0) goto 300 +! +! rescale if necessary. +! + IF (mode.eq.2) goto 190 + DO 180 j = 1, n + diag (j) = dmax1 (diag (j), wa2 (j) ) + 180 END DO + 190 CONTINUE +! +! beginning of the inner loop. +! + 200 CONTINUE +! +! determine the levenberg-marquardt parameter. +! + CALL lmpar (n, fjac, ldfjac, ipvt, diag, qtf, delta, par, wa1, & + wa2, wa3, wa4) +! +! store the direction p and x + p. calculate the norm of p. +! + DO 210 j = 1, n + wa1 (j) = - wa1 (j) + wa2 (j) = x (j) + wa1 (j) + wa3 (j) = diag (j) * wa1 (j) + 210 END DO + pnorm = enorm (n, wa3) +! +! on the first iteration, adjust the initial step bound. +! + IF (iter.eq.1) delta = dmin1 (delta, pnorm) +! +! evaluate the function at x + p and calculate its norm. +! + iflag = 1 + CALL fcn (m, n, wa2, wa4, iflag) + nfev = nfev + 1 + IF (iflag.lt.0) goto 300 + fnorm1 = enorm (m, wa4) +! +! compute the scaled actual reduction. +! + actred = - one + IF (p1 * fnorm1.lt.fnorm) actred = one- (fnorm1 / fnorm) **2 +! +! compute the scaled predicted reduction and +! the scaled directional derivative. +! + DO 230 j = 1, n + wa3 (j) = zero + l = ipvt (j) + temp = wa1 (l) + DO 220 i = 1, j + wa3 (i) = wa3 (i) + fjac (i, j) * temp + 220 END DO + 230 END DO + temp1 = enorm (n, wa3) / fnorm + temp2 = (dsqrt (par) * pnorm) / fnorm + prered = temp1**2 + temp2**2 / p5 + dirder = - (temp1**2 + temp2**2) +! +! compute the ratio of the actual to the predicted +! reduction. +! + ratio = zero + IF (prered.ne.zero) ratio = actred / prered +! +! update the step bound. +! + IF (ratio.gt.p25) goto 240 + IF (actred.ge.zero) temp = p5 + IF (actred.lt.zero) temp = p5 * dirder / (dirder + p5 * actred) + IF (p1 * fnorm1.ge.fnorm.or.temp.lt.p1) temp = p1 + delta = temp * dmin1 (delta, pnorm / p1) + par = par / temp + GOTO 260 + 240 CONTINUE + IF (par.ne.zero.and.ratio.lt.p75) goto 250 + delta = pnorm / p5 + par = p5 * par + 250 CONTINUE + 260 CONTINUE +! +! test for successful iteration. +! + IF (ratio.lt.p0001) goto 290 +! +! successful iteration. update x, fvec, and their norms. +! + DO 270 j = 1, n + x (j) = wa2 (j) + wa2 (j) = diag (j) * x (j) + 270 END DO + DO 280 i = 1, m + fvec (i) = wa4 (i) + 280 END DO + xnorm = enorm (n, wa2) + fnorm = fnorm1 + iter = iter + 1 + 290 CONTINUE +! +! tests for convergence. +! + IF (dabs (actred) .le.ftol.and.prered.le.ftol.and.p5 * & + ratio.le.one) info = 1 + IF (delta.le.xtol * xnorm) info = 2 + IF (dabs (actred) .le.ftol.and.prered.le.ftol.and.p5 * & + ratio.le.one.and.info.eq.2) info = 3 + IF (info.ne.0) goto 300 +! +! tests for termination and stringent tolerances. +! + IF (nfev.ge.maxfev) info = 5 + IF (dabs (actred) .le.epsmch.and.prered.le.epsmch.and.p5 * & + ratio.le.one) info = 6 + IF (delta.le.epsmch * xnorm) info = 7 + IF (gnorm.le.epsmch) info = 8 + IF (info.ne.0) goto 300 +! +! end of the inner loop. repeat if iteration unsuccessful. +! + IF (ratio.lt.p0001) goto 200 +! +! end of the outer loop. +! + GOTO 30 + 300 CONTINUE +! +! termination, either normal or user imposed. +! + IF (iflag.lt.0) info = iflag + iflag = 0 + IF (nprint.gt.0) call fcn (m, n, x, fvec, iflag) + RETURN +! +! last card of subroutine lmdif. +! + END SUBROUTINE lmdif + +! ===================================================================== + + SUBROUTINE lmdif1 (fcn, m, n, x, fvec, tol, info, iwa, wa, lwa) + INTEGER m, n, info, lwa + INTEGER iwa (n) + DOUBLEPRECISION tol + DOUBLEPRECISION x (n), fvec (m), wa (lwa) + EXTERNAL fcn +! ********** +! +! subroutine lmdif1 +! +! the purpose of lmdif1 is to minimize the sum of the squares of +! m nonlinear functions in n variables by a modification of the +! levenberg-marquardt algorithm. this is done by using the more +! general least-squares solver lmdif. the user must provide a +! subroutine which calculates the functions. the jacobian is +! then calculated by a forward-difference approximation. +! +! the subroutine statement is +! +! subroutine lmdif1(fcn,m,n,x,fvec,tol,info,iwa,wa,lwa) +! +! where +! +! fcn is the name of the user-supplied subroutine which +! calculates the functions. fcn must be declared +! in an external statement in the user calling +! program, and should be written as follows. +! +! subroutine fcn(m,n,x,fvec,iflag) +! integer m,n,iflag +! double precision x(n),fvec(m) +! ---------- +! calculate the functions at x and +! return this vector in fvec. +! ---------- +! return +! end +! +! the value of iflag should not be changed by fcn unless +! the user wants to terminate execution of lmdif1. +! in this case set iflag to a negative integer. +! +! m is a positive integer input variable set to the number +! of functions. +! +! n is a positive integer input variable set to the number +! of variables. n must not exceed m. +! +! x is an array of length n. on input x must contain +! an initial estimate of the solution vector. on output x +! contains the final estimate of the solution vector. +! +! fvec is an output array of length m which contains +! the functions evaluated at the output x. +! +! tol is a nonnegative input variable. termination occurs +! when the algorithm estimates either that the relative +! error in the sum of squares is at most tol or that +! the relative error between x and the solution is at +! most tol. +! +! info is an integer output variable. if the user has +! terminated execution, info is set to the (negative) +! value of iflag. see description of fcn. otherwise, +! info is set as follows. +! +! info = 0 improper input parameters. +! +! info = 1 algorithm estimates that the relative error +! in the sum of squares is at most tol. +! +! info = 2 algorithm estimates that the relative error +! between x and the solution is at most tol. +! +! info = 3 conditions for info = 1 and info = 2 both hold. +! +! info = 4 fvec is orthogonal to the columns of the +! jacobian to machine precision. +! +! info = 5 number of calls to fcn has reached or +! exceeded 200*(n+1). +! +! info = 6 tol is too small. no further reduction in +! the sum of squares is possible. +! +! info = 7 tol is too small. no further improvement in +! the approximate solution x is possible. +! +! iwa is an integer work array of length n. +! +! wa is a work array of length lwa. +! +! lwa is a positive integer input variable not less than +! m*n+5*n+m. +! +! subprograms called +! +! user-supplied ...... fcn +! +! minpack-supplied ... lmdif +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER maxfev, mode, mp5n, nfev, nprint + DOUBLEPRECISION epsfcn, factor, ftol, gtol, xtol, zero + DATA factor, zero / 1.0d2, 0.0d0 / + info = 0 +! +! check the input parameters for errors. +! + IF (n.le.0.or.m.lt.n.or.tol.lt.zero.or.lwa.lt.m * n + 5 * n + m) & + goto 10 +! +! call lmdif. +! + maxfev = 200 * (n + 1) + ftol = tol + xtol = tol + gtol = zero + epsfcn = zero + mode = 1 + nprint = 0 + mp5n = m + 5 * n + CALL lmdif (fcn, m, n, x, fvec, ftol, xtol, gtol, maxfev, epsfcn, & + wa (1), mode, factor, nprint, info, nfev, wa (mp5n + 1), m, iwa, & + wa (n + 1), wa (2 * n + 1), wa (3 * n + 1), wa (4 * n + 1), & + wa (5 * n + 1) ) + IF (info.eq.8) info = 4 + 10 CONTINUE + RETURN +! +! last card of subroutine lmdif1. +! + END SUBROUTINE lmdif1 + SUBROUTINE lmpar (n, r, ldr, ipvt, diag, qtb, delta, par, x, & + sdiag, wa1, wa2) + INTEGER n, ldr + INTEGER ipvt (n) + DOUBLEPRECISION delta, par + DOUBLEPRECISION r (ldr, n), diag (n), qtb (n), x (n), sdiag (n), & + wa1 (n), wa2 (n) +! ********** +! +! subroutine lmpar +! +! given an m by n matrix a, an n by n nonsingular diagonal +! matrix d, an m-vector b, and a positive number delta, +! the problem is to determine a value for the parameter +! par such that if x solves the system +! +! a*x = b , sqrt(par)*d*x = 0 , +! +! in the least squares sense, and dxnorm is the euclidean +! norm of d*x, then either par is zero and +! +! (dxnorm-delta) .le. 0.1*delta , +! +! or par is positive and +! +! abs(dxnorm-delta) .le. 0.1*delta . +! +! this subroutine completes the solution of the problem +! if it is provided with the necessary information from the +! qr factorization, with column pivoting, of a. that is, if +! a*p = q*r, where p is a permutation matrix, q has orthogonal +! columns, and r is an upper triangular matrix with diagonal +! elements of nonincreasing magnitude, then lmpar expects +! the full upper triangle of r, the permutation matrix p, +! and the first n components of (q transpose)*b. on output +! lmpar also provides an upper triangular matrix s such that +! +! t t t +! p *(a *a + par*d*d)*p = s *s . +! +! s is employed within lmpar and may be of separate interest. +! +! only a few iterations are generally needed for convergence +! of the algorithm. if, however, the limit of 10 iterations +! is reached, then the output par will contain the best +! value obtained so far. +! +! the subroutine statement is +! +! subroutine lmpar(n,r,ldr,ipvt,diag,qtb,delta,par,x,sdiag, +! wa1,wa2) +! +! where +! +! n is a positive integer input variable set to the order of r. +! +! r is an n by n array. on input the full upper triangle +! must contain the full upper triangle of the matrix r. +! on output the full upper triangle is unaltered, and the +! strict lower triangle contains the strict upper triangle +! (transposed) of the upper triangular matrix s. +! +! ldr is a positive integer input variable not less than n +! which specifies the leading dimension of the array r. +! +! ipvt is an integer input array of length n which defines the +! permutation matrix p such that a*p = q*r. column j of p +! is column ipvt(j) of the identity matrix. +! +! diag is an input array of length n which must contain the +! diagonal elements of the matrix d. +! +! qtb is an input array of length n which must contain the first +! n elements of the vector (q transpose)*b. +! +! delta is a positive input variable which specifies an upper +! bound on the euclidean norm of d*x. +! +! par is a nonnegative variable. on input par contains an +! initial estimate of the levenberg-marquardt parameter. +! on output par contains the final estimate. +! +! x is an output array of length n which contains the least +! squares solution of the system a*x = b, sqrt(par)*d*x = 0, +! for the output par. +! +! sdiag is an output array of length n which contains the +! diagonal elements of the upper triangular matrix s. +! +! wa1 and wa2 are work arrays of length n. +! +! subprograms called +! +! minpack-supplied ... dpmpar,enorm,qrsolv +! +! fortran-supplied ... dabs,dmax1,dmin1,dsqrt +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i, iter, j, jm1, jp1, k, l, nsing + DOUBLEPRECISION dxnorm, dwarf, fp, gnorm, parc, parl, paru, p1, & + p001, sum, temp, zero + !DOUBLEPRECISION dpmpar, enorm + DATA p1, p001, zero / 1.0d-1, 1.0d-3, 0.0d0 / +! +! dwarf is the smallest positive magnitude. +! + dwarf = dpmpar (2) +! +! compute and store in x the gauss-newton direction. if the +! jacobian is rank-deficient, obtain a least squares solution. +! + nsing = n + DO 10 j = 1, n + wa1 (j) = qtb (j) + IF (r (j, j) .eq.zero.and.nsing.eq.n) nsing = j - 1 + IF (nsing.lt.n) wa1 (j) = zero + 10 END DO + IF (nsing.lt.1) goto 50 + DO 40 k = 1, nsing + j = nsing - k + 1 + wa1 (j) = wa1 (j) / r (j, j) + temp = wa1 (j) + jm1 = j - 1 + IF (jm1.lt.1) goto 30 + DO 20 i = 1, jm1 + wa1 (i) = wa1 (i) - r (i, j) * temp + 20 END DO + 30 CONTINUE + 40 END DO + 50 CONTINUE + DO 60 j = 1, n + l = ipvt (j) + x (l) = wa1 (j) + 60 END DO +! +! initialize the iteration counter. +! evaluate the function at the origin, and test +! for acceptance of the gauss-newton direction. +! + iter = 0 + DO 70 j = 1, n + wa2 (j) = diag (j) * x (j) + 70 END DO + dxnorm = enorm (n, wa2) + fp = dxnorm - delta + IF (fp.le.p1 * delta) goto 220 +! +! if the jacobian is not rank deficient, the newton +! step provides a lower bound, parl, for the zero of +! the function. otherwise set this bound to zero. +! + parl = zero + IF (nsing.lt.n) goto 120 + DO 80 j = 1, n + l = ipvt (j) + wa1 (j) = diag (l) * (wa2 (l) / dxnorm) + 80 END DO + DO 110 j = 1, n + sum = zero + jm1 = j - 1 + IF (jm1.lt.1) goto 100 + DO 90 i = 1, jm1 + sum = sum + r (i, j) * wa1 (i) + 90 END DO + 100 CONTINUE + wa1 (j) = (wa1 (j) - sum) / r (j, j) + 110 END DO + temp = enorm (n, wa1) + parl = ( (fp / delta) / temp) / temp + 120 CONTINUE +! +! calculate an upper bound, paru, for the zero of the function. +! + DO 140 j = 1, n + sum = zero + DO 130 i = 1, j + sum = sum + r (i, j) * qtb (i) + 130 END DO + l = ipvt (j) + wa1 (j) = sum / diag (l) + 140 END DO + gnorm = enorm (n, wa1) + paru = gnorm / delta + IF (paru.eq.zero) paru = dwarf / dmin1 (delta, p1) +! +! if the input par lies outside of the interval (parl,paru), +! set par to the closer endpoint. +! + par = dmax1 (par, parl) + par = dmin1 (par, paru) + IF (par.eq.zero) par = gnorm / dxnorm +! +! beginning of an iteration. +! + 150 CONTINUE + iter = iter + 1 +! +! evaluate the function at the current value of par. +! + IF (par.eq.zero) par = dmax1 (dwarf, p001 * paru) + temp = dsqrt (par) + DO 160 j = 1, n + wa1 (j) = temp * diag (j) + 160 END DO + CALL qrsolv (n, r, ldr, ipvt, wa1, qtb, x, sdiag, wa2) + DO 170 j = 1, n + wa2 (j) = diag (j) * x (j) + 170 END DO + dxnorm = enorm (n, wa2) + temp = fp + fp = dxnorm - delta +! +! if the function is small enough, accept the current value +! of par. also test for the exceptional cases where parl +! is zero or the number of iterations has reached 10. +! + IF (dabs (fp) .le.p1 * delta.or.parl.eq.zero.and.fp.le.temp.and.te& + &mp.lt.zero.or.iter.eq.10) goto 220 +! +! compute the newton correction. +! + DO 180 j = 1, n + l = ipvt (j) + wa1 (j) = diag (l) * (wa2 (l) / dxnorm) + 180 END DO + DO 210 j = 1, n + wa1 (j) = wa1 (j) / sdiag (j) + temp = wa1 (j) + jp1 = j + 1 + IF (n.lt.jp1) goto 200 + DO 190 i = jp1, n + wa1 (i) = wa1 (i) - r (i, j) * temp + 190 END DO + 200 CONTINUE + 210 END DO + temp = enorm (n, wa1) + parc = ( (fp / delta) / temp) / temp +! +! depending on the sign of the function, update parl or paru. +! + IF (fp.gt.zero) parl = dmax1 (parl, par) + IF (fp.lt.zero) paru = dmin1 (paru, par) +! +! compute an improved estimate for par. +! + par = dmax1 (parl, par + parc) +! +! end of an iteration. +! + GOTO 150 + 220 CONTINUE +! +! termination. +! + IF (iter.eq.0) par = zero + RETURN +! +! last card of subroutine lmpar. +! + END SUBROUTINE lmpar + SUBROUTINE qrfac (m, n, a, lda, pivot, ipvt, lipvt, rdiag, acnorm,& + wa) + INTEGER m, n, lda, lipvt + INTEGER ipvt (lipvt) + LOGICAL pivot + DOUBLEPRECISION a (lda, n), rdiag (n), acnorm (n), wa (n) +! ********** +! +! subroutine qrfac +! +! this subroutine uses householder transformations with column +! pivoting (optional) to compute a qr factorization of the +! m by n matrix a. that is, qrfac determines an orthogonal +! matrix q, a permutation matrix p, and an upper trapezoidal +! matrix r with diagonal elements of nonincreasing magnitude, +! such that a*p = q*r. the householder transformation for +! column k, k = 1,2,...,min(m,n), is of the form +! +! t +! i - (1/u(k))*u*u +! +! where u has zeros in the first k-1 positions. the form of +! this transformation and the method of pivoting first +! appeared in the corresponding linpack subroutine. +! +! the subroutine statement is +! +! subroutine qrfac(m,n,a,lda,pivot,ipvt,lipvt,rdiag,acnorm,wa) +! +! where +! +! m is a positive integer input variable set to the number +! of rows of a. +! +! n is a positive integer input variable set to the number +! of columns of a. +! +! a is an m by n array. on input a contains the matrix for +! which the qr factorization is to be computed. on output +! the strict upper trapezoidal part of a contains the strict +! upper trapezoidal part of r, and the lower trapezoidal +! part of a contains a factored form of q (the non-trivial +! elements of the u vectors described above). +! +! lda is a positive integer input variable not less than m +! which specifies the leading dimension of the array a. +! +! pivot is a logical input variable. if pivot is set true, +! then column pivoting is enforced. if pivot is set false, +! then no column pivoting is done. +! +! ipvt is an integer output array of length lipvt. ipvt +! defines the permutation matrix p such that a*p = q*r. +! column j of p is column ipvt(j) of the identity matrix. +! if pivot is false, ipvt is not referenced. +! +! lipvt is a positive integer input variable. if pivot is false, +! then lipvt may be as small as 1. if pivot is true, then +! lipvt must be at least n. +! +! rdiag is an output array of length n which contains the +! diagonal elements of r. +! +! acnorm is an output array of length n which contains the +! norms of the corresponding columns of the input matrix a. +! if this information is not needed, then acnorm can coincide +! with rdiag. +! +! wa is a work array of length n. if pivot is false, then wa +! can coincide with rdiag. +! +! subprograms called +! +! minpack-supplied ... dpmpar,enorm +! +! fortran-supplied ... dmax1,dsqrt,min0 +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i, j, jp1, k, kmax, minmn + DOUBLEPRECISION ajnorm, epsmch, one, p05, sum, temp, zero + !DOUBLEPRECISION dpmpar, enorm + DATA one, p05, zero / 1.0d0, 5.0d-2, 0.0d0 / +! +! epsmch is the machine precision. +! + epsmch = dpmpar (1) +! +! compute the initial column norms and initialize several arrays. +! + DO 10 j = 1, n + acnorm (j) = enorm (m, a (1, j) ) + rdiag (j) = acnorm (j) + wa (j) = rdiag (j) + IF (pivot) ipvt (j) = j + 10 END DO +! +! reduce a to r with householder transformations. +! + minmn = min0 (m, n) + DO 110 j = 1, minmn + IF (.not.pivot) goto 40 +! +! bring the column of largest norm into the pivot position. +! + kmax = j + DO 20 k = j, n + IF (rdiag (k) .gt.rdiag (kmax) ) kmax = k + 20 END DO + IF (kmax.eq.j) goto 40 + DO 30 i = 1, m + temp = a (i, j) + a (i, j) = a (i, kmax) + a (i, kmax) = temp + 30 END DO + rdiag (kmax) = rdiag (j) + wa (kmax) = wa (j) + k = ipvt (j) + ipvt (j) = ipvt (kmax) + ipvt (kmax) = k + 40 CONTINUE +! +! compute the householder transformation to reduce the +! j-th column of a to a multiple of the j-th unit vector. +! + ajnorm = enorm (m - j + 1, a (j, j) ) + IF (ajnorm.eq.zero) goto 100 + IF (a (j, j) .lt.zero) ajnorm = - ajnorm + DO 50 i = j, m + a (i, j) = a (i, j) / ajnorm + 50 END DO + a (j, j) = a (j, j) + one +! +! apply the transformation to the remaining columns +! and update the norms. +! + jp1 = j + 1 + IF (n.lt.jp1) goto 100 + DO 90 k = jp1, n + sum = zero + DO 60 i = j, m + sum = sum + a (i, j) * a (i, k) + 60 END DO + temp = sum / a (j, j) + DO 70 i = j, m + a (i, k) = a (i, k) - temp * a (i, j) + 70 END DO + IF (.not.pivot.or.rdiag (k) .eq.zero) goto 80 + temp = a (j, k) / rdiag (k) + rdiag (k) = rdiag (k) * dsqrt (dmax1 (zero, one-temp**2) ) + IF (p05 * (rdiag (k) / wa (k) ) **2.gt.epsmch) goto 80 + rdiag (k) = enorm (m - j, a (jp1, k) ) + wa (k) = rdiag (k) + 80 CONTINUE + 90 END DO + 100 CONTINUE + rdiag (j) = - ajnorm + 110 END DO + RETURN +! +! last card of subroutine qrfac. +! + END SUBROUTINE qrfac + SUBROUTINE qrsolv (n, r, ldr, ipvt, diag, qtb, x, sdiag, wa) + INTEGER n, ldr + INTEGER ipvt (n) + DOUBLEPRECISION r (ldr, n), diag (n), qtb (n), x (n), sdiag (n), & + wa (n) +! ********** +! +! subroutine qrsolv +! +! given an m by n matrix a, an n by n diagonal matrix d, +! and an m-vector b, the problem is to determine an x which +! solves the system +! +! a*x = b , d*x = 0 , +! +! in the least squares sense. +! +! this subroutine completes the solution of the problem +! if it is provided with the necessary information from the +! qr factorization, with column pivoting, of a. that is, if +! a*p = q*r, where p is a permutation matrix, q has orthogonal +! columns, and r is an upper triangular matrix with diagonal +! elements of nonincreasing magnitude, then qrsolv expects +! the full upper triangle of r, the permutation matrix p, +! and the first n components of (q transpose)*b. the system +! a*x = b, d*x = 0, is then equivalent to +! +! t t +! r*z = q *b , p *d*p*z = 0 , +! +! where x = p*z. if this system does not have full rank, +! then a least squares solution is obtained. on output qrsolv +! also provides an upper triangular matrix s such that +! +! t t t +! p *(a *a + d*d)*p = s *s . +! +! s is computed within qrsolv and may be of separate interest. +! +! the subroutine statement is +! +! subroutine qrsolv(n,r,ldr,ipvt,diag,qtb,x,sdiag,wa) +! +! where +! +! n is a positive integer input variable set to the order of r. +! +! r is an n by n array. on input the full upper triangle +! must contain the full upper triangle of the matrix r. +! on output the full upper triangle is unaltered, and the +! strict lower triangle contains the strict upper triangle +! (transposed) of the upper triangular matrix s. +! +! ldr is a positive integer input variable not less than n +! which specifies the leading dimension of the array r. +! +! ipvt is an integer input array of length n which defines the +! permutation matrix p such that a*p = q*r. column j of p +! is column ipvt(j) of the identity matrix. +! +! diag is an input array of length n which must contain the +! diagonal elements of the matrix d. +! +! qtb is an input array of length n which must contain the first +! n elements of the vector (q transpose)*b. +! +! x is an output array of length n which contains the least +! squares solution of the system a*x = b, d*x = 0. +! +! sdiag is an output array of length n which contains the +! diagonal elements of the upper triangular matrix s. +! +! wa is a work array of length n. +! +! subprograms called +! +! fortran-supplied ... dabs,dsqrt +! +! argonne national laboratory. minpack project. march 1980. +! burton s. garbow, kenneth e. hillstrom, jorge j. more +! +! ********** + INTEGER i, j, jp1, k, kp1, l, nsing + DOUBLEPRECISION cos, cotan, p5, p25, qtbpj, sin, sum, tan, temp, & + zero + DATA p5, p25, zero / 5.0d-1, 2.5d-1, 0.0d0 / +! +! copy r and (q transpose)*b to preserve input and initialize s. +! in particular, save the diagonal elements of r in x. +! + DO 20 j = 1, n + DO 10 i = j, n + r (i, j) = r (j, i) + 10 END DO + x (j) = r (j, j) + wa (j) = qtb (j) + 20 END DO +! +! eliminate the diagonal matrix d using a givens rotation. +! + DO 100 j = 1, n +! +! prepare the row of d to be eliminated, locating the +! diagonal element using p from the qr factorization. +! + l = ipvt (j) + IF (diag (l) .eq.zero) goto 90 + DO 30 k = j, n + sdiag (k) = zero + 30 END DO + sdiag (j) = diag (l) +! +! the transformations to eliminate the row of d +! modify only a single element of (q transpose)*b +! beyond the first n, which is initially zero. +! + qtbpj = zero + DO 80 k = j, n +! +! determine a givens rotation which eliminates the +! appropriate element in the current row of d. +! + IF (sdiag (k) .eq.zero) goto 70 + IF (dabs (r (k, k) ) .ge.dabs (sdiag (k) ) ) goto 40 + cotan = r (k, k) / sdiag (k) + sin = p5 / dsqrt (p25 + p25 * cotan**2) + cos = sin * cotan + GOTO 50 + 40 CONTINUE + tan = sdiag (k) / r (k, k) + cos = p5 / dsqrt (p25 + p25 * tan**2) + sin = cos * tan + 50 CONTINUE +! +! compute the modified diagonal element of r and +! the modified element of ((q transpose)*b,0). +! + r (k, k) = cos * r (k, k) + sin * sdiag (k) + temp = cos * wa (k) + sin * qtbpj + qtbpj = - sin * wa (k) + cos * qtbpj + wa (k) = temp +! +! accumulate the tranformation in the row of s. +! + kp1 = k + 1 + IF (n.lt.kp1) goto 70 + DO 60 i = kp1, n + temp = cos * r (i, k) + sin * sdiag (i) + sdiag (i) = - sin * r (i, k) + cos * sdiag (i) + r (i, k) = temp + 60 END DO + 70 CONTINUE + 80 END DO + 90 CONTINUE +! +! store the diagonal element of s and restore +! the corresponding diagonal element of r. +! + sdiag (j) = r (j, j) + r (j, j) = x (j) + 100 END DO +! +! solve the triangular system for z. if the system is +! singular, then obtain a least squares solution. +! + nsing = n + DO 110 j = 1, n + IF (sdiag (j) .eq.zero.and.nsing.eq.n) nsing = j - 1 + IF (nsing.lt.n) wa (j) = zero + 110 END DO + IF (nsing.lt.1) goto 150 + DO 140 k = 1, nsing + j = nsing - k + 1 + sum = zero + jp1 = j + 1 + IF (nsing.lt.jp1) goto 130 + DO 120 i = jp1, nsing + sum = sum + r (i, j) * wa (i) + 120 END DO + 130 CONTINUE + wa (j) = (wa (j) - sum) / sdiag (j) + 140 END DO + 150 CONTINUE +! +! permute the components of z back to components of x. +! + DO 160 j = 1, n + l = ipvt (j) + x (l) = wa (j) + 160 END DO + RETURN +! +! last card of subroutine qrsolv. +! + END SUBROUTINE qrsolv + + +END MODULE +! From c8395434a5ce03b98c21991ec99c9b466e27417f Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 12:47:00 +0200 Subject: [PATCH 06/16] Little bugfix of the addition k-points module --- Modules/additional_kpoints.f90 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/Modules/additional_kpoints.f90 b/Modules/additional_kpoints.f90 index 3a958664a..4651bee9c 100644 --- a/Modules/additional_kpoints.f90 +++ b/Modules/additional_kpoints.f90 @@ -12,7 +12,7 @@ MODULE additional_kpoints USE parameters, ONLY : npk IMPLICIT NONE REAL(DP),ALLOCATABLE :: xk_add(:,:) !, wk_add(:) - INTEGER :: nkstot_add + INTEGER :: nkstot_add=0 CONTAINS @@ -24,6 +24,7 @@ MODULE additional_kpoints ! IMPLICIT NONE CALL mp_bcast(nkstot_add, ionode_id, world_comm) + IF(nkstot_add==0) RETURN CALL mp_bcast(xk_add, ionode_id, world_comm) END SUBROUTINE @@ -46,6 +47,7 @@ MODULE additional_kpoints ! IF(.not.allocated(xk) .or. .not.allocated(wk))& ! CALL errore("add_kpoints", "K-points not ready yet",1) CALL bcast_additional_kpoints() + IF(nkstot_add==0) RETURN ! Back-up existing points nkstot_old = nkstot From ef0f48af5e0bd6b8d5f4c89ce8bdf3fe5f2690f5 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 16:11:18 +0200 Subject: [PATCH 07/16] fix --- Modules/Makefile | 1 + 1 file changed, 1 insertion(+) diff --git a/Modules/Makefile b/Modules/Makefile index e66c08ddb..5a60ecad8 100644 --- a/Modules/Makefile +++ b/Modules/Makefile @@ -12,6 +12,7 @@ MODULES = \ autopilot.o \ basic_algebra_routines.o \ becmod.o \ +beef_interface.o \ bfgs_module.o \ bspline.o \ bz_form.o \ From a604675f971b5d34209085e19f27ab049b3295b6 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 16:11:45 +0200 Subject: [PATCH 08/16] Using the correct parameter --- PP/src/bands.f90 | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/PP/src/bands.f90 b/PP/src/bands.f90 index e0f78a3c1..b99f19e2c 100644 --- a/PP/src/bands.f90 +++ b/PP/src/bands.f90 @@ -25,6 +25,7 @@ PROGRAM do_bands USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_images, ONLY : intra_image_comm + USE parameters,ONLY : npk ! IMPLICIT NONE ! @@ -58,7 +59,7 @@ PROGRAM do_bands lp=.false. filp='p_avg.dat' firstk=0 - lastk=10000000 + lastk=npk spin_component = 1 ! ios = 0 From 756ca86242c59de1b89ffc450980765b82fd0401 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 16:19:11 +0200 Subject: [PATCH 09/16] Module/Makefile got reverted by mistake --- Modules/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Modules/Makefile b/Modules/Makefile index 5a60ecad8..09165af50 100644 --- a/Modules/Makefile +++ b/Modules/Makefile @@ -156,7 +156,7 @@ w0gauss.o \ w1gauss.o \ deviatoric.o -TLDEPS=libiotk libfox libutil libla libfft +TLDEPS=libfox libutil libla libfft all : libqemod.a From 7fcf0770dec176fd55d5faffa3907fdec73a1e5f Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Wed, 23 Sep 2020 16:28:59 +0200 Subject: [PATCH 10/16] One more fix --- Modules/Makefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Modules/Makefile b/Modules/Makefile index 09165af50..57024bab6 100644 --- a/Modules/Makefile +++ b/Modules/Makefile @@ -1,4 +1,4 @@ -# Makefile for Modules +#/a Makefile for Modules include ../make.inc @@ -9,6 +9,7 @@ MODFLAGS=$(BASEMOD_FLAGS) \ # list of modules MODULES = \ +additional_kpoints.o \ autopilot.o \ basic_algebra_routines.o \ becmod.o \ From 5aae2ef24baafff384e751ed21aa50c402bd200d Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Thu, 24 Sep 2020 12:12:33 +0200 Subject: [PATCH 11/16] bugfix --- Modules/additional_kpoints.f90 | 25 ++++++++++++++----------- 1 file changed, 14 insertions(+), 11 deletions(-) diff --git a/Modules/additional_kpoints.f90 b/Modules/additional_kpoints.f90 index 4651bee9c..9b4fa012a 100644 --- a/Modules/additional_kpoints.f90 +++ b/Modules/additional_kpoints.f90 @@ -61,7 +61,7 @@ MODULE additional_kpoints ! Simple case, EXX not used or used with self-exchange only: IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN - print*, "CASE ONE ============================================================", nkstot_old + !print*, "CASE ONE ============================================================", nkstot_old nkstot = nkstot_old + nkstot_add IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) ! ALLOCATE(xk(3,nkstot)) @@ -72,11 +72,11 @@ MODULE additional_kpoints wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp nqtot=1 ELSE - print*, "CASE TWO ============================================================" + ! print*, "CASE TWO ============================================================" ! Complex case, EXX with a finite grid of q-points. Ideally, we would want to use ! The grid from module EXX, but it may not have been computed at this points. - ! Furthermore, the q-point grid is obtained by opening the k-points one, so this would - ! be a dog wagging its own tails + ! Furthermore, the EXX q-point grid is obtained by rotating the existing k-points, + ! this would be a dog wagging its own tail nqtot = nqx1*nqx2*nqx3 nkstot = nkstot_old + nkstot_add*nqtot IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) @@ -87,11 +87,11 @@ MODULE additional_kpoints rq = (/nqx1,nqx2,nqx3/) rq = 1._dp / rq - iq = nqtot + iq = nkstot_old !nqtot ! We do these loops backward, in this way the path is found in the last k-points - DO i = 0,nqx1-1 - DO j = 0,nqx2-1 - DO k = 0,nqx3-1 + DO i = nqx1-1,0,-1 + DO j = nqx2-1,0,-1 + DO k = nqx3-1,0,-1 xq = rq*(/i,j,k/) CALL cryst_to_cart(1,xq,bg,+1) DO jq = 1, nkstot_add @@ -105,10 +105,13 @@ MODULE additional_kpoints WRITE(stdout,"(5x,a)") " --- Additional k-points: --- " - WRITE(stdout,"(5x,a,i6,a)") "A request of ",nkstot_add," k-points with zero weight added to list" - IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, " k-points where added to perform EXX calculation" + WRITE(stdout,"(5x,a,i6,a)") "A list of ", nkstot_add," k-points with zero weight added to list" + IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, & + " k-points were added to perform the EXX calculation" ! WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:" - WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add + !WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add + WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:" + WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot-nkstot_add+1,", last=",nkstot WRITE(stdout,*) END SUBROUTINE From b5836e470b1d2ce144789206a9e78a5bbb4fd5ef Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Thu, 24 Sep 2020 12:55:30 +0200 Subject: [PATCH 12/16] Added an example for ADDITIONAL_K_POINTS Modified plotbands.x to accept firstk and lastk, to only print a subset of the k-points (I did not manage to do it in bands.x without going crazy) --- PP/examples/README | 11 + PP/examples/exx_scf_bands_example/README | 10 + .../reference/si.bands.in | 6 + .../reference/si.bands.out | 92 + .../reference/si.plotband.in | 5 + .../reference/si.plotband.out | 8 + .../exx_scf_bands_example/reference/si.scf.in | 34 + .../reference/si.scf.out | 31187 ++++++++++++++++ .../reference/sibands-p.dat | 584 + .../reference/sibands.dat | 1157 + .../reference/sibands.dat.gnu | 4632 +++ PP/examples/exx_scf_bands_example/run_example | 152 + PP/src/plotband.f90 | 20 +- 13 files changed, 37892 insertions(+), 6 deletions(-) create mode 100644 PP/examples/exx_scf_bands_example/README create mode 100644 PP/examples/exx_scf_bands_example/reference/si.bands.in create mode 100644 PP/examples/exx_scf_bands_example/reference/si.bands.out create mode 100644 PP/examples/exx_scf_bands_example/reference/si.plotband.in create mode 100644 PP/examples/exx_scf_bands_example/reference/si.plotband.out create mode 100644 PP/examples/exx_scf_bands_example/reference/si.scf.in create mode 100644 PP/examples/exx_scf_bands_example/reference/si.scf.out create mode 100644 PP/examples/exx_scf_bands_example/reference/sibands-p.dat create mode 100644 PP/examples/exx_scf_bands_example/reference/sibands.dat create mode 100644 PP/examples/exx_scf_bands_example/reference/sibands.dat.gnu create mode 100755 PP/examples/exx_scf_bands_example/run_example diff --git a/PP/examples/README b/PP/examples/README index c74cdeade..f2bc88649 100644 --- a/PP/examples/README +++ b/PP/examples/README @@ -144,3 +144,14 @@ ACF_example: Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018); Y. Jiao, E. Schr\"oder, P. Hyldgaard, J. Chem. Phys. 148, 194115 (2018). +W90_open_grid_example: + This shows how to obtain Wannier functions without doing the intermediate + non-self consistent calculation, which is replaced by the utility open_grid.x + See also WAN90_example for the standard procedure. + +exx_scf_bands_example: + This example shows how to use pw.x to calculate the band structure of Silicon + using hybrid HSE functional, inclufing zero-weight dummy k-points. in the scf + calculation. + + diff --git a/PP/examples/exx_scf_bands_example/README b/PP/examples/exx_scf_bands_example/README new file mode 100644 index 000000000..972d7c0fc --- /dev/null +++ b/PP/examples/exx_scf_bands_example/README @@ -0,0 +1,10 @@ + +This example shows how to use pw.x to calculate the total energy +and the band structure of Silicon using hybrud HSE functiona. + +Additional k-points along high-symmetry directions are included +in the self-consistent calculation with zero weight, using the +ADDITIONAL_K_POINTS card. + +The path is extracted from the results of bands.x using plotbands.x + diff --git a/PP/examples/exx_scf_bands_example/reference/si.bands.in b/PP/examples/exx_scf_bands_example/reference/si.bands.in new file mode 100644 index 000000000..bc400c7be --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.bands.in @@ -0,0 +1,6 @@ + &bands + prefix = 'silicon' + outdir = '/home/paulatto/espresso/tempdir/' + filband = 'sibands.dat' + lsym=.false., + / diff --git a/PP/examples/exx_scf_bands_example/reference/si.bands.out b/PP/examples/exx_scf_bands_example/reference/si.bands.out new file mode 100644 index 000000000..66a90792a --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.bands.out @@ -0,0 +1,92 @@ + + Program BANDS v.6.6 starts on 24Sep2020 at 12:53: 7 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + + Reading xml data from directory: + + /home/paulatto/espresso/tempdir/silicon.save/ + EXX fraction changed: 0.25 + EXX Screening parameter changed: 0.1060000 + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= HSE + ( 1 4 12 4 0 0 0) + EXX-fraction = 0.25 + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 63 63 30 682 682 205 + Max 64 64 31 686 686 206 + Sum 253 253 121 2733 2733 821 + + Reading collected, re-writing distributed wavefunctions + high-symmetry point: -0.2500 0.2500 0.2500 x coordinate 0.0000 + high-symmetry point: 0.2500-0.2500 0.7500 x coordinate 0.8660 + high-symmetry point: 0.0000 1.0000 1.0000 x coordinate 2.1651 + high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 3.0311 + high-symmetry point: -0.5000 1.5000 0.5000 x coordinate 4.0311 + high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 4.0311 + high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 5.4453 + high-symmetry point: 0.5000 0.5000 1.5000 x coordinate 5.4453 + high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 6.3113 + high-symmetry point: 0.0000 1.0000 1.0000 x coordinate 7.3113 + high-symmetry point: 1.0000 1.0000 1.0000 x coordinate 7.3113 + high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 8.7255 + high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 8.7255 + high-symmetry point: -1.0000 0.0000 0.0000 x coordinate 9.5916 + high-symmetry point: -1.0000 1.0000 0.0000 x coordinate 10.5916 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 10.5916 + high-symmetry point: -1.0000 0.0000 0.0000 x coordinate 12.0058 + high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 12.0058 + high-symmetry point: -0.5000-0.5000 0.5000 x coordinate 12.8718 + high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 13.8718 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 13.8718 + high-symmetry point: -0.5000-0.5000 0.5000 x coordinate 15.2860 + high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 15.2860 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 16.1520 + high-symmetry point: 0.0000 2.0000 0.0000 x coordinate 17.1520 + high-symmetry point: 1.0000 2.0000 0.0000 x coordinate 17.1520 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 18.5663 + high-symmetry point: 1.0000 1.0000 1.0000 x coordinate 18.5663 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 19.4323 + high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 20.4323 + high-symmetry point: 1.5000 1.5000 0.5000 x coordinate 20.4323 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 21.8465 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 21.8465 + high-symmetry point: -0.5000 0.5000-0.5000 x coordinate 22.7125 + high-symmetry point: -0.5000 1.5000-0.5000 x coordinate 23.7125 + high-symmetry point: 0.5000 1.5000-0.5000 x coordinate 23.7125 + high-symmetry point: -0.5000 0.5000-0.5000 x coordinate 25.1267 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 25.1267 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 25.9928 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 26.9928 + high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 26.9928 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 28.4070 + + Plottable bands (eV) written to file sibands.dat.gnu + Bands written to file sibands.dat + + BANDS : 0.52s CPU 0.55s WALL + + + This run was terminated on: 12:53: 8 24Sep2020 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/PP/examples/exx_scf_bands_example/reference/si.plotband.in b/PP/examples/exx_scf_bands_example/reference/si.plotband.in new file mode 100644 index 000000000..e34c552ff --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.plotband.in @@ -0,0 +1,5 @@ +sibands.dat +-10 20 507 578 +sibands-p.dat + + diff --git a/PP/examples/exx_scf_bands_example/reference/si.plotband.out b/PP/examples/exx_scf_bands_example/reference/si.plotband.out new file mode 100644 index 000000000..9c2593ceb --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.plotband.out @@ -0,0 +1,8 @@ + Input file > Reading 8 bands at 578 k-points +Range: -4.9250 18.2900eV Emin, Emax, [firstk, lastk] > high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000 +high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660 +high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.8660 +high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 1.8660 +high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802 +output file (gnuplot/xmgr) > bands in gnuplot/xmgr format written to file sibands-p.dat +output file (ps) > stopping ... diff --git a/PP/examples/exx_scf_bands_example/reference/si.scf.in b/PP/examples/exx_scf_bands_example/reference/si.scf.in new file mode 100644 index 000000000..9fee95220 --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.scf.in @@ -0,0 +1,34 @@ + &control + calculation = 'scf' + restart_mode='from_scratch', + prefix='silicon', + pseudo_dir = '/home/paulatto/espresso/pseudo/', + outdir='/home/paulatto/espresso/tempdir/' + verbosity='high' + / + &system + ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1, + ecutwfc =18.0, + input_dft='HSE' + nqx1=2, nqx2=2, nqx3=2 + nbnd=8 + / + &electrons + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8 + / +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS automatic + 2 2 2 1 1 1 +ADDITIONAL_K_POINTS tpiba_b + 5 + L 20 + gG 20 +X 0 + 1.0 1.0 0.0 30 + gG 1 diff --git a/PP/examples/exx_scf_bands_example/reference/si.scf.out b/PP/examples/exx_scf_bands_example/reference/si.scf.out new file mode 100644 index 000000000..1d84f765d --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/si.scf.out @@ -0,0 +1,31187 @@ + + Program PWSCF v.6.6 starts on 24Sep2020 at 12:48:22 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= HSE + ( 1 4 12 4 0 0 0) + EXX-fraction = 0.25 + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + --- Additional k-points: --- + A list of 72 k-points with zero weight added to list + Furthermore, 576 k-points were added to perform the EXX calculation + They can be extracted with bands.x using: + first= 507, last= 578 + + EXX: q-point mesh: 2 2 2 + EXX: setup a grid of 552 q-points centered on each k-point + (k+q)-points: + -0.2500000 0.2500000 0.2500000 1 1 + 0.2500000 -0.2500000 0.7500000 2 1 + 0.2500000 0.7500000 0.7500000 13 -4 + -0.2500000 1.2500000 0.2500000 301 -4 + 0.2500000 -1.2500000 -0.2500000 301 4 + -0.2500000 -0.7500000 -0.7500000 13 4 + -0.2500000 0.2500000 -0.7500000 2 -1 + 0.2500000 -0.2500000 -0.2500000 1 -1 + 0.0000000 1.0000000 1.0000000 3 1 + -0.5000000 1.5000000 0.5000000 43 1 + -0.5000000 0.5000000 0.5000000 23 1 + 0.0000000 0.0000000 1.0000000 95 1 + 0.5000000 1.5000000 0.5000000 44 1 + 1.0000000 1.0000000 1.0000000 116 1 + 0.0000000 1.0000000 0.0000000 188 1 + 0.5000000 0.5000000 0.5000000 260 1 + -0.0250000 0.9750000 0.9750000 4 1 + 0.4750000 0.4750000 1.4750000 76 1 + 0.4750000 -0.5250000 -0.5250000 22 -1 + -0.0250000 -0.0250000 -1.0250000 94 -1 + 0.4750000 1.4750000 0.4750000 292 1 + 0.9750000 0.9750000 0.9750000 364 1 + -0.0250000 -1.0250000 -0.0250000 310 -1 + -0.5250000 -0.5250000 -0.5250000 382 -1 + -0.0500000 0.9500000 0.9500000 5 1 + 0.4500000 0.4500000 1.4500000 77 1 + 0.4500000 -0.5500000 -0.5500000 21 -1 + -0.0500000 -0.0500000 -1.0500000 93 -1 + 0.4500000 1.4500000 0.4500000 293 1 + 0.9500000 0.9500000 0.9500000 365 1 + -0.0500000 -1.0500000 -0.0500000 309 -1 + -0.5500000 -0.5500000 -0.5500000 381 -1 + -0.0750000 0.9250000 0.9250000 6 1 + 0.4250000 0.4250000 1.4250000 78 1 + 0.4250000 -0.5750000 -0.5750000 20 -1 + -0.0750000 -0.0750000 -1.0750000 92 -1 + 0.4250000 1.4250000 0.4250000 294 1 + 0.9250000 0.9250000 0.9250000 366 1 + -0.0750000 -1.0750000 -0.0750000 308 -1 + -0.5750000 -0.5750000 -0.5750000 380 -1 + -0.1000000 0.9000000 0.9000000 7 1 + 0.4000000 0.4000000 1.4000000 79 1 + 0.4000000 -0.6000000 -0.6000000 19 -1 + -0.1000000 -0.1000000 -1.1000000 91 -1 + 0.4000000 1.4000000 0.4000000 295 1 + 0.9000000 0.9000000 0.9000000 367 1 + -0.1000000 -1.1000000 -0.1000000 307 -1 + -0.6000000 -0.6000000 -0.6000000 379 -1 + -0.1250000 0.8750000 0.8750000 8 1 + 0.3750000 0.3750000 1.3750000 80 1 + 0.3750000 -0.6250000 -0.6250000 18 -1 + -0.1250000 -0.1250000 -1.1250000 90 -1 + 0.3750000 1.3750000 0.3750000 296 1 + 0.8750000 0.8750000 0.8750000 368 1 + -0.1250000 -1.1250000 -0.1250000 306 -1 + -0.6250000 -0.6250000 -0.6250000 378 -1 + -0.1500000 0.8500000 0.8500000 9 1 + 0.3500000 0.3500000 1.3500000 81 1 + 0.3500000 -0.6500000 -0.6500000 17 -1 + -0.1500000 -0.1500000 -1.1500000 89 -1 + 0.3500000 1.3500000 0.3500000 297 1 + 0.8500000 0.8500000 0.8500000 369 1 + -0.1500000 -1.1500000 -0.1500000 305 -1 + -0.6500000 -0.6500000 -0.6500000 377 -1 + -0.1750000 0.8250000 0.8250000 10 1 + 0.3250000 0.3250000 1.3250000 82 1 + 0.3250000 -0.6750000 -0.6750000 16 -1 + -0.1750000 -0.1750000 -1.1750000 88 -1 + 0.3250000 1.3250000 0.3250000 298 1 + 0.8250000 0.8250000 0.8250000 370 1 + -0.1750000 -1.1750000 -0.1750000 304 -1 + -0.6750000 -0.6750000 -0.6750000 376 -1 + -0.2000000 0.8000000 0.8000000 11 1 + 0.3000000 0.3000000 1.3000000 83 1 + 0.3000000 -0.7000000 -0.7000000 15 -1 + -0.2000000 -0.2000000 -1.2000000 87 -1 + 0.3000000 1.3000000 0.3000000 299 1 + 0.8000000 0.8000000 0.8000000 371 1 + -0.2000000 -1.2000000 -0.2000000 303 -1 + -0.7000000 -0.7000000 -0.7000000 375 -1 + -0.2250000 0.7750000 0.7750000 12 1 + 0.2750000 0.2750000 1.2750000 84 1 + 0.2750000 -0.7250000 -0.7250000 14 -1 + -0.2250000 -0.2250000 -1.2250000 86 -1 + 0.2750000 1.2750000 0.2750000 300 1 + 0.7750000 0.7750000 0.7750000 372 1 + -0.2250000 -1.2250000 -0.2250000 302 -1 + -0.7250000 -0.7250000 -0.7250000 374 -1 + -0.2500000 0.7500000 0.7500000 13 1 + 0.2500000 0.2500000 1.2500000 85 1 + 0.2500000 -0.7500000 -0.7500000 13 -1 + -0.2500000 -0.2500000 -1.2500000 85 -1 + 0.2500000 1.2500000 0.2500000 301 1 + 0.7500000 0.7500000 0.7500000 373 1 + -0.2500000 -1.2500000 -0.2500000 301 -1 + -0.7500000 -0.7500000 -0.7500000 373 -1 + -0.2750000 0.7250000 0.7250000 14 1 + 0.2250000 0.2250000 1.2250000 86 1 + 0.2250000 -0.7750000 -0.7750000 12 -1 + -0.2750000 -0.2750000 -1.2750000 84 -1 + 0.2250000 1.2250000 0.2250000 302 1 + 0.7250000 0.7250000 0.7250000 374 1 + -0.2750000 -1.2750000 -0.2750000 300 -1 + -0.7750000 -0.7750000 -0.7750000 372 -1 + -0.3000000 0.7000000 0.7000000 15 1 + 0.2000000 0.2000000 1.2000000 87 1 + 0.2000000 -0.8000000 -0.8000000 11 -1 + -0.3000000 -0.3000000 -1.3000000 83 -1 + 0.2000000 1.2000000 0.2000000 303 1 + 0.7000000 0.7000000 0.7000000 375 1 + -0.3000000 -1.3000000 -0.3000000 299 -1 + -0.8000000 -0.8000000 -0.8000000 371 -1 + -0.3250000 0.6750000 0.6750000 16 1 + 0.1750000 0.1750000 1.1750000 88 1 + 0.1750000 -0.8250000 -0.8250000 10 -1 + -0.3250000 -0.3250000 -1.3250000 82 -1 + 0.1750000 1.1750000 0.1750000 304 1 + 0.6750000 0.6750000 0.6750000 376 1 + -0.3250000 -1.3250000 -0.3250000 298 -1 + -0.8250000 -0.8250000 -0.8250000 370 -1 + -0.3500000 0.6500000 0.6500000 17 1 + 0.1500000 0.1500000 1.1500000 89 1 + 0.1500000 -0.8500000 -0.8500000 9 -1 + -0.3500000 -0.3500000 -1.3500000 81 -1 + 0.1500000 1.1500000 0.1500000 305 1 + 0.6500000 0.6500000 0.6500000 377 1 + -0.3500000 -1.3500000 -0.3500000 297 -1 + -0.8500000 -0.8500000 -0.8500000 369 -1 + -0.3750000 0.6250000 0.6250000 18 1 + 0.1250000 0.1250000 1.1250000 90 1 + 0.1250000 -0.8750000 -0.8750000 8 -1 + -0.3750000 -0.3750000 -1.3750000 80 -1 + 0.1250000 1.1250000 0.1250000 306 1 + 0.6250000 0.6250000 0.6250000 378 1 + -0.3750000 -1.3750000 -0.3750000 296 -1 + -0.8750000 -0.8750000 -0.8750000 368 -1 + -0.4000000 0.6000000 0.6000000 19 1 + 0.1000000 0.1000000 1.1000000 91 1 + 0.1000000 -0.9000000 -0.9000000 7 -1 + -0.4000000 -0.4000000 -1.4000000 79 -1 + 0.1000000 1.1000000 0.1000000 307 1 + 0.6000000 0.6000000 0.6000000 379 1 + -0.4000000 -1.4000000 -0.4000000 295 -1 + -0.9000000 -0.9000000 -0.9000000 367 -1 + -0.4250000 0.5750000 0.5750000 20 1 + 0.0750000 0.0750000 1.0750000 92 1 + 0.0750000 -0.9250000 -0.9250000 6 -1 + -0.4250000 -0.4250000 -1.4250000 78 -1 + 0.0750000 1.0750000 0.0750000 308 1 + 0.5750000 0.5750000 0.5750000 380 1 + -0.4250000 -1.4250000 -0.4250000 294 -1 + -0.9250000 -0.9250000 -0.9250000 366 -1 + -0.4500000 0.5500000 0.5500000 21 1 + 0.0500000 0.0500000 1.0500000 93 1 + 0.0500000 -0.9500000 -0.9500000 5 -1 + -0.4500000 -0.4500000 -1.4500000 77 -1 + 0.0500000 1.0500000 0.0500000 309 1 + 0.5500000 0.5500000 0.5500000 381 1 + -0.4500000 -1.4500000 -0.4500000 293 -1 + -0.9500000 -0.9500000 -0.9500000 365 -1 + -0.4750000 0.5250000 0.5250000 22 1 + 0.0250000 0.0250000 1.0250000 94 1 + 0.0250000 -0.9750000 -0.9750000 4 -1 + -0.4750000 -0.4750000 -1.4750000 76 -1 + 0.0250000 1.0250000 0.0250000 310 1 + 0.5250000 0.5250000 0.5250000 382 1 + -0.4750000 -1.4750000 -0.4750000 292 -1 + -0.9750000 -0.9750000 -0.9750000 364 -1 + -0.5000000 0.5500000 0.5000000 24 1 + 0.0000000 0.0500000 1.0000000 96 1 + -0.0000000 -0.9500000 -1.0000000 114 -1 + 0.5000000 -1.4500000 -0.5000000 42 -1 + 0.0000000 1.0500000 0.0000000 312 1 + 0.5000000 0.5500000 0.5000000 384 1 + -0.5000000 -1.4500000 -0.5000000 402 -1 + 0.0000000 -1.9500000 0.0000000 330 -1 + -0.5000000 0.6000000 0.5000000 25 1 + 0.0000000 0.1000000 1.0000000 97 1 + 0.0000000 -0.9000000 -1.0000000 113 -1 + 0.5000000 -1.4000000 -0.5000000 41 -1 + 0.0000000 1.1000000 0.0000000 313 1 + 0.5000000 0.6000000 0.5000000 385 1 + -0.5000000 -1.4000000 -0.5000000 401 -1 + 0.0000000 -1.9000000 0.0000000 329 -1 + -0.5000000 0.6500000 0.5000000 26 1 + -0.0000000 0.1500000 1.0000000 98 1 + 0.0000000 -0.8500000 -1.0000000 112 -1 + 0.5000000 -1.3500000 -0.5000000 40 -1 + 0.0000000 1.1500000 0.0000000 314 1 + 0.5000000 0.6500000 0.5000000 386 1 + -0.5000000 -1.3500000 -0.5000000 400 -1 + 0.0000000 -1.8500000 0.0000000 328 -1 + -0.5000000 0.7000000 0.5000000 27 1 + -0.0000000 0.2000000 1.0000000 99 1 + 0.0000000 -0.8000000 -1.0000000 111 -1 + 0.5000000 -1.3000000 -0.5000000 39 -1 + 0.0000000 1.2000000 0.0000000 315 1 + 0.5000000 0.7000000 0.5000000 387 1 + -0.5000000 -1.3000000 -0.5000000 399 -1 + 0.0000000 -1.8000000 0.0000000 327 -1 + -0.5000000 0.7500000 0.5000000 28 1 + 0.0000000 0.2500000 1.0000000 100 1 + 0.0000000 -0.7500000 -1.0000000 110 -1 + 0.5000000 -1.2500000 -0.5000000 38 -1 + 0.0000000 1.2500000 0.0000000 316 1 + 0.5000000 0.7500000 0.5000000 388 1 + -0.5000000 -1.2500000 -0.5000000 398 -1 + 0.0000000 -1.7500000 0.0000000 326 -1 + -0.5000000 0.8000000 0.5000000 29 1 + 0.0000000 0.3000000 1.0000000 101 1 + -0.0000000 -0.7000000 -1.0000000 109 -1 + 0.5000000 -1.2000000 -0.5000000 37 -1 + 0.0000000 1.3000000 0.0000000 317 1 + 0.5000000 0.8000000 0.5000000 389 1 + -0.5000000 -1.2000000 -0.5000000 397 -1 + 0.0000000 -1.7000000 0.0000000 325 -1 + -0.5000000 0.8500000 0.5000000 30 1 + 0.0000000 0.3500000 1.0000000 102 1 + 0.0000000 -0.6500000 -1.0000000 108 -1 + 0.5000000 -1.1500000 -0.5000000 36 -1 + 0.0000000 1.3500000 0.0000000 318 1 + 0.5000000 0.8500000 0.5000000 390 1 + -0.5000000 -1.1500000 -0.5000000 396 -1 + 0.0000000 -1.6500000 0.0000000 324 -1 + -0.5000000 0.9000000 0.5000000 31 1 + -0.0000000 0.4000000 1.0000000 103 1 + 0.0000000 -0.6000000 -1.0000000 107 -1 + 0.5000000 -1.1000000 -0.5000000 35 -1 + 0.0000000 1.4000000 0.0000000 319 1 + 0.5000000 0.9000000 0.5000000 391 1 + -0.5000000 -1.1000000 -0.5000000 395 -1 + 0.0000000 -1.6000000 0.0000000 323 -1 + -0.5000000 0.9500000 0.5000000 32 1 + -0.0000000 0.4500000 1.0000000 104 1 + 0.0000000 -0.5500000 -1.0000000 106 -1 + 0.5000000 -1.0500000 -0.5000000 34 -1 + 0.0000000 1.4500000 0.0000000 320 1 + 0.5000000 0.9500000 0.5000000 392 1 + -0.5000000 -1.0500000 -0.5000000 394 -1 + 0.0000000 -1.5500000 0.0000000 322 -1 + -0.5000000 1.0000000 0.5000000 33 1 + 0.0000000 0.5000000 1.0000000 105 1 + 0.0000000 -0.5000000 -1.0000000 105 -1 + 0.5000000 -1.0000000 -0.5000000 33 -1 + 0.0000000 1.5000000 0.0000000 321 1 + 0.5000000 1.0000000 0.5000000 393 1 + -0.5000000 -1.0000000 -0.5000000 393 -1 + 0.0000000 -1.5000000 0.0000000 321 -1 + -0.5000000 1.0500000 0.5000000 34 1 + 0.0000000 0.5500000 1.0000000 106 1 + 0.0000000 -0.4500000 -1.0000000 104 -1 + 0.5000000 -0.9500000 -0.5000000 32 -1 + 0.0000000 1.5500000 0.0000000 322 1 + 0.5000000 1.0500000 0.5000000 394 1 + -0.5000000 -0.9500000 -0.5000000 392 -1 + 0.0000000 -1.4500000 0.0000000 320 -1 + -0.5000000 1.1000000 0.5000000 35 1 + 0.0000000 0.6000000 1.0000000 107 1 + 0.0000000 -0.4000000 -1.0000000 103 -1 + 0.5000000 -0.9000000 -0.5000000 31 -1 + 0.0000000 1.6000000 0.0000000 323 1 + 0.5000000 1.1000000 0.5000000 395 1 + -0.5000000 -0.9000000 -0.5000000 391 -1 + 0.0000000 -1.4000000 0.0000000 319 -1 + -0.5000000 1.1500000 0.5000000 36 1 + -0.0000000 0.6500000 1.0000000 108 1 + -0.0000000 -0.3500000 -1.0000000 102 -1 + 0.5000000 -0.8500000 -0.5000000 30 -1 + 0.0000000 1.6500000 0.0000000 324 1 + 0.5000000 1.1500000 0.5000000 396 1 + -0.5000000 -0.8500000 -0.5000000 390 -1 + 0.0000000 -1.3500000 0.0000000 318 -1 + -0.5000000 1.2000000 0.5000000 37 1 + 0.0000000 0.7000000 1.0000000 109 1 + 0.0000000 -0.3000000 -1.0000000 101 -1 + 0.5000000 -0.8000000 -0.5000000 29 -1 + 0.0000000 1.7000000 0.0000000 325 1 + 0.5000000 1.2000000 0.5000000 397 1 + -0.5000000 -0.8000000 -0.5000000 389 -1 + 0.0000000 -1.3000000 0.0000000 317 -1 + -0.5000000 1.2500000 0.5000000 38 1 + 0.0000000 0.7500000 1.0000000 110 1 + 0.0000000 -0.2500000 -1.0000000 100 -1 + 0.5000000 -0.7500000 -0.5000000 28 -1 + 0.0000000 1.7500000 0.0000000 326 1 + 0.5000000 1.2500000 0.5000000 398 1 + -0.5000000 -0.7500000 -0.5000000 388 -1 + 0.0000000 -1.2500000 0.0000000 316 -1 + -0.5000000 1.3000000 0.5000000 39 1 + 0.0000000 0.8000000 1.0000000 111 1 + 0.0000000 -0.2000000 -1.0000000 99 -1 + 0.5000000 -0.7000000 -0.5000000 27 -1 + 0.0000000 1.8000000 0.0000000 327 1 + 0.5000000 1.3000000 0.5000000 399 1 + -0.5000000 -0.7000000 -0.5000000 387 -1 + 0.0000000 -1.2000000 0.0000000 315 -1 + -0.5000000 1.3500000 0.5000000 40 1 + 0.0000000 0.8500000 1.0000000 112 1 + 0.0000000 -0.1500000 -1.0000000 98 -1 + 0.5000000 -0.6500000 -0.5000000 26 -1 + 0.0000000 1.8500000 0.0000000 328 1 + 0.5000000 1.3500000 0.5000000 400 1 + -0.5000000 -0.6500000 -0.5000000 386 -1 + 0.0000000 -1.1500000 0.0000000 314 -1 + -0.5000000 1.4000000 0.5000000 41 1 + -0.0000000 0.9000000 1.0000000 113 1 + -0.0000000 -0.1000000 -1.0000000 97 -1 + 0.5000000 -0.6000000 -0.5000000 25 -1 + 0.0000000 1.9000000 0.0000000 329 1 + 0.5000000 1.4000000 0.5000000 401 1 + -0.5000000 -0.6000000 -0.5000000 385 -1 + 0.0000000 -1.1000000 0.0000000 313 -1 + -0.5000000 1.4500000 0.5000000 42 1 + 0.0000000 0.9500000 1.0000000 114 1 + -0.0000000 -0.0500000 -1.0000000 96 -1 + 0.5000000 -0.5500000 -0.5000000 24 -1 + 0.0000000 1.9500000 0.0000000 330 1 + 0.5000000 1.4500000 0.5000000 402 1 + -0.5000000 -0.5500000 -0.5000000 384 -1 + 0.0000000 -1.0500000 0.0000000 312 -1 + 0.4666667 1.4666667 0.5000000 45 1 + 0.9666667 0.9666667 1.0000000 117 1 + -0.0333333 0.9666667 0.0000000 189 1 + 0.4666667 0.4666667 0.5000000 261 1 + 0.9666667 -0.0333333 0.0000000 217 -1 + 0.4666667 0.4666667 -0.5000000 289 -1 + 0.4666667 -0.5333333 -0.5000000 73 -1 + -0.0333333 -0.0333333 -1.0000000 145 -1 + 0.4333333 1.4333333 0.5000000 46 1 + 0.9333333 0.9333333 1.0000000 118 1 + -0.0666667 0.9333333 0.0000000 190 1 + 0.4333333 0.4333333 0.5000000 262 1 + 0.9333333 -0.0666667 0.0000000 216 -1 + 0.4333333 0.4333333 -0.5000000 288 -1 + 0.4333333 -0.5666667 -0.5000000 72 -1 + -0.0666667 -0.0666667 -1.0000000 144 -1 + 0.4000000 1.4000000 0.5000000 47 1 + 0.9000000 0.9000000 1.0000000 119 1 + -0.1000000 0.9000000 0.0000000 191 1 + 0.4000000 0.4000000 0.5000000 263 1 + 0.9000000 -0.1000000 0.0000000 215 -1 + 0.4000000 0.4000000 -0.5000000 287 -1 + 0.4000000 -0.6000000 -0.5000000 71 -1 + -0.1000000 -0.1000000 -1.0000000 143 -1 + 0.3666667 1.3666667 0.5000000 48 1 + 0.8666667 0.8666667 1.0000000 120 1 + -0.1333333 0.8666667 0.0000000 192 1 + 0.3666667 0.3666667 0.5000000 264 1 + 0.8666667 -0.1333333 0.0000000 214 -1 + 0.3666667 0.3666667 -0.5000000 286 -1 + 0.3666667 -0.6333333 -0.5000000 70 -1 + -0.1333333 -0.1333333 -1.0000000 142 -1 + 0.3333333 1.3333333 0.5000000 49 1 + 0.8333333 0.8333333 1.0000000 121 1 + -0.1666667 0.8333333 0.0000000 193 1 + 0.3333333 0.3333333 0.5000000 265 1 + 0.8333333 -0.1666667 0.0000000 213 -1 + 0.3333333 0.3333333 -0.5000000 285 -1 + 0.3333333 -0.6666667 -0.5000000 69 -1 + -0.1666667 -0.1666667 -1.0000000 141 -1 + 0.3000000 1.3000000 0.5000000 50 1 + 0.8000000 0.8000000 1.0000000 122 1 + -0.2000000 0.8000000 0.0000000 194 1 + 0.3000000 0.3000000 0.5000000 266 1 + 0.8000000 -0.2000000 0.0000000 212 -1 + 0.3000000 0.3000000 -0.5000000 284 -1 + 0.3000000 -0.7000000 -0.5000000 68 -1 + -0.2000000 -0.2000000 -1.0000000 140 -1 + 0.2666667 1.2666667 0.5000000 51 1 + 0.7666667 0.7666667 1.0000000 123 1 + -0.2333333 0.7666667 0.0000000 195 1 + 0.2666667 0.2666667 0.5000000 267 1 + 0.7666667 -0.2333333 0.0000000 211 -1 + 0.2666667 0.2666667 -0.5000000 283 -1 + 0.2666667 -0.7333333 -0.5000000 67 -1 + -0.2333333 -0.2333333 -1.0000000 139 -1 + 0.2333333 1.2333333 0.5000000 52 1 + 0.7333333 0.7333333 1.0000000 124 1 + -0.2666667 0.7333333 0.0000000 196 1 + 0.2333333 0.2333333 0.5000000 268 1 + 0.7333333 -0.2666667 0.0000000 210 -1 + 0.2333333 0.2333333 -0.5000000 282 -1 + 0.2333333 -0.7666667 -0.5000000 66 -1 + -0.2666667 -0.2666667 -1.0000000 138 -1 + 0.2000000 1.2000000 0.5000000 53 1 + 0.7000000 0.7000000 1.0000000 125 1 + -0.3000000 0.7000000 0.0000000 197 1 + 0.2000000 0.2000000 0.5000000 269 1 + 0.7000000 -0.3000000 0.0000000 209 -1 + 0.2000000 0.2000000 -0.5000000 281 -1 + 0.2000000 -0.8000000 -0.5000000 65 -1 + -0.3000000 -0.3000000 -1.0000000 137 -1 + 0.1666667 1.1666667 0.5000000 54 1 + 0.6666667 0.6666667 1.0000000 126 1 + -0.3333333 0.6666667 0.0000000 198 1 + 0.1666667 0.1666667 0.5000000 270 1 + 0.6666667 -0.3333333 0.0000000 208 -1 + 0.1666667 0.1666667 -0.5000000 280 -1 + 0.1666667 -0.8333333 -0.5000000 64 -1 + -0.3333333 -0.3333333 -1.0000000 136 -1 + 0.1333333 1.1333333 0.5000000 55 1 + 0.6333333 0.6333333 1.0000000 127 1 + -0.3666667 0.6333333 0.0000000 199 1 + 0.1333333 0.1333333 0.5000000 271 1 + 0.6333333 -0.3666667 0.0000000 207 -1 + 0.1333333 0.1333333 -0.5000000 279 -1 + 0.1333333 -0.8666667 -0.5000000 63 -1 + -0.3666667 -0.3666667 -1.0000000 135 -1 + 0.1000000 1.1000000 0.5000000 56 1 + 0.6000000 0.6000000 1.0000000 128 1 + -0.4000000 0.6000000 0.0000000 200 1 + 0.1000000 0.1000000 0.5000000 272 1 + 0.6000000 -0.4000000 0.0000000 206 -1 + 0.1000000 0.1000000 -0.5000000 278 -1 + 0.1000000 -0.9000000 -0.5000000 62 -1 + -0.4000000 -0.4000000 -1.0000000 134 -1 + 0.0666667 1.0666667 0.5000000 57 1 + 0.5666667 0.5666667 1.0000000 129 1 + -0.4333333 0.5666667 0.0000000 201 1 + 0.0666667 0.0666667 0.5000000 273 1 + 0.5666667 -0.4333333 0.0000000 205 -1 + 0.0666667 0.0666667 -0.5000000 277 -1 + 0.0666667 -0.9333333 -0.5000000 61 -1 + -0.4333333 -0.4333333 -1.0000000 133 -1 + 0.0333333 1.0333333 0.5000000 58 1 + 0.5333333 0.5333333 1.0000000 130 1 + -0.4666667 0.5333333 0.0000000 202 1 + 0.0333333 0.0333333 0.5000000 274 1 + 0.5333333 -0.4666667 0.0000000 204 -1 + 0.0333333 0.0333333 -0.5000000 276 -1 + 0.0333333 -0.9666667 -0.5000000 60 -1 + -0.4666667 -0.4666667 -1.0000000 132 -1 + 0.0000000 1.0000000 0.5000000 59 1 + 0.5000000 0.5000000 1.0000000 131 1 + -0.5000000 0.5000000 0.0000000 203 1 + 0.0000000 0.0000000 0.5000000 275 1 + 0.5000000 -0.5000000 0.0000000 203 -1 + 0.0000000 0.0000000 -0.5000000 275 -1 + 0.0000000 -1.0000000 -0.5000000 59 -1 + -0.5000000 -0.5000000 -1.0000000 131 -1 + -0.0333333 0.9666667 0.5000000 60 1 + 0.4666667 0.4666667 1.0000000 132 1 + -0.5333333 0.4666667 0.0000000 204 1 + -0.0333333 -0.0333333 0.5000000 276 1 + 0.4666667 -0.5333333 0.0000000 202 -1 + -0.0333333 -0.0333333 -0.5000000 274 -1 + -0.0333333 -1.0333333 -0.5000000 58 -1 + -0.5333333 -0.5333333 -1.0000000 130 -1 + -0.0666667 0.9333333 0.5000000 61 1 + 0.4333333 0.4333333 1.0000000 133 1 + -0.5666667 0.4333333 0.0000000 205 1 + -0.0666667 -0.0666667 0.5000000 277 1 + 0.4333333 -0.5666667 0.0000000 201 -1 + -0.0666667 -0.0666667 -0.5000000 273 -1 + -0.0666667 -1.0666667 -0.5000000 57 -1 + -0.5666667 -0.5666667 -1.0000000 129 -1 + -0.1000000 0.9000000 0.5000000 62 1 + 0.4000000 0.4000000 1.0000000 134 1 + -0.6000000 0.4000000 0.0000000 206 1 + -0.1000000 -0.1000000 0.5000000 278 1 + 0.4000000 -0.6000000 0.0000000 200 -1 + -0.1000000 -0.1000000 -0.5000000 272 -1 + -0.1000000 -1.1000000 -0.5000000 56 -1 + -0.6000000 -0.6000000 -1.0000000 128 -1 + -0.1333333 0.8666667 0.5000000 63 1 + 0.3666667 0.3666667 1.0000000 135 1 + -0.6333333 0.3666667 0.0000000 207 1 + -0.1333333 -0.1333333 0.5000000 279 1 + 0.3666667 -0.6333333 0.0000000 199 -1 + -0.1333333 -0.1333333 -0.5000000 271 -1 + -0.1333333 -1.1333333 -0.5000000 55 -1 + -0.6333333 -0.6333333 -1.0000000 127 -1 + -0.1666667 0.8333333 0.5000000 64 1 + 0.3333333 0.3333333 1.0000000 136 1 + -0.6666667 0.3333333 0.0000000 208 1 + -0.1666667 -0.1666667 0.5000000 280 1 + 0.3333333 -0.6666667 0.0000000 198 -1 + -0.1666667 -0.1666667 -0.5000000 270 -1 + -0.1666667 -1.1666667 -0.5000000 54 -1 + -0.6666667 -0.6666667 -1.0000000 126 -1 + -0.2000000 0.8000000 0.5000000 65 1 + 0.3000000 0.3000000 1.0000000 137 1 + -0.7000000 0.3000000 0.0000000 209 1 + -0.2000000 -0.2000000 0.5000000 281 1 + 0.3000000 -0.7000000 0.0000000 197 -1 + -0.2000000 -0.2000000 -0.5000000 269 -1 + -0.2000000 -1.2000000 -0.5000000 53 -1 + -0.7000000 -0.7000000 -1.0000000 125 -1 + -0.2333333 0.7666667 0.5000000 66 1 + 0.2666667 0.2666667 1.0000000 138 1 + -0.7333333 0.2666667 0.0000000 210 1 + -0.2333333 -0.2333333 0.5000000 282 1 + 0.2666667 -0.7333333 0.0000000 196 -1 + -0.2333333 -0.2333333 -0.5000000 268 -1 + -0.2333333 -1.2333333 -0.5000000 52 -1 + -0.7333333 -0.7333333 -1.0000000 124 -1 + -0.2666667 0.7333333 0.5000000 67 1 + 0.2333333 0.2333333 1.0000000 139 1 + -0.7666667 0.2333333 0.0000000 211 1 + -0.2666667 -0.2666667 0.5000000 283 1 + 0.2333333 -0.7666667 0.0000000 195 -1 + -0.2666667 -0.2666667 -0.5000000 267 -1 + -0.2666667 -1.2666667 -0.5000000 51 -1 + -0.7666667 -0.7666667 -1.0000000 123 -1 + -0.3000000 0.7000000 0.5000000 68 1 + 0.2000000 0.2000000 1.0000000 140 1 + -0.8000000 0.2000000 0.0000000 212 1 + -0.3000000 -0.3000000 0.5000000 284 1 + 0.2000000 -0.8000000 0.0000000 194 -1 + -0.3000000 -0.3000000 -0.5000000 266 -1 + -0.3000000 -1.3000000 -0.5000000 50 -1 + -0.8000000 -0.8000000 -1.0000000 122 -1 + -0.3333333 0.6666667 0.5000000 69 1 + 0.1666667 0.1666667 1.0000000 141 1 + -0.8333333 0.1666667 0.0000000 213 1 + -0.3333333 -0.3333333 0.5000000 285 1 + 0.1666667 -0.8333333 0.0000000 193 -1 + -0.3333333 -0.3333333 -0.5000000 265 -1 + -0.3333333 -1.3333333 -0.5000000 49 -1 + -0.8333333 -0.8333333 -1.0000000 121 -1 + -0.3666667 0.6333333 0.5000000 70 1 + 0.1333333 0.1333333 1.0000000 142 1 + -0.8666667 0.1333333 0.0000000 214 1 + -0.3666667 -0.3666667 0.5000000 286 1 + 0.1333333 -0.8666667 0.0000000 192 -1 + -0.3666667 -0.3666667 -0.5000000 264 -1 + -0.3666667 -1.3666667 -0.5000000 48 -1 + -0.8666667 -0.8666667 -1.0000000 120 -1 + -0.4000000 0.6000000 0.5000000 71 1 + 0.1000000 0.1000000 1.0000000 143 1 + -0.9000000 0.1000000 0.0000000 215 1 + -0.4000000 -0.4000000 0.5000000 287 1 + 0.1000000 -0.9000000 0.0000000 191 -1 + -0.4000000 -0.4000000 -0.5000000 263 -1 + -0.4000000 -1.4000000 -0.5000000 47 -1 + -0.9000000 -0.9000000 -1.0000000 119 -1 + -0.4333333 0.5666667 0.5000000 72 1 + 0.0666667 0.0666667 1.0000000 144 1 + -0.9333333 0.0666667 0.0000000 216 1 + -0.4333333 -0.4333333 0.5000000 288 1 + 0.0666667 -0.9333333 0.0000000 190 -1 + -0.4333333 -0.4333333 -0.5000000 262 -1 + -0.4333333 -1.4333333 -0.5000000 46 -1 + -0.9333333 -0.9333333 -1.0000000 118 -1 + -0.4666667 0.5333333 0.5000000 73 1 + 0.0333333 0.0333333 1.0000000 145 1 + -0.9666667 0.0333333 0.0000000 217 1 + -0.4666667 -0.4666667 0.5000000 289 1 + 0.0333333 -0.9666667 0.0000000 189 -1 + -0.4666667 -0.4666667 -0.5000000 261 -1 + -0.4666667 -1.4666667 -0.5000000 45 -1 + -0.9666667 -0.9666667 -1.0000000 117 -1 + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 63 63 30 682 682 205 + Max 64 64 31 686 686 206 + Sum 253 253 121 2733 2733 821 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2000 a.u. + unit-cell volume = 265.3020 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 18.0000 Ry + charge density cutoff = 72.0000 Ry + cutoff for Fock operator = 72.0000 Ry + convergence threshold = 1.0E-08 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= HSE + ( 1 4 12 4 0 0 0) + EXX-fraction = 0.25 + + celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + /home/paulatto/espresso/pseudo/Si.pz-vbc.UPF + MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 431 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + 8C3 17 19 20 18 24 21 22 23 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 4 3 + 180 deg rotation - cart. axis [0,0,1] + 6C4 7 8 15 16 12 11 + 90 deg rotation - cart. axis [0,0,-1] + 6C2' 5 6 14 13 10 9 + 180 deg rotation - cart. axis [1,1,0] + i 25 + inversion + 8S6 41 43 44 42 48 45 46 47 + inv. 120 deg rotation - cart. axis [-1,-1,-1] + 3s_h 26 28 27 + inv. 180 deg rotation - cart. axis [0,0,1] + 6S4 31 32 39 40 36 35 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 29 30 38 37 34 33 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.7500000 -0.2500000 ) + + number of k points= 578 + cart. coord. in units 2pi/alat + k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000 + k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000 + k( 3) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000 + k( 4) = ( -0.0250000 0.9750000 0.9750000), wk = 0.0000000 + k( 5) = ( -0.0500000 0.9500000 0.9500000), wk = 0.0000000 + k( 6) = ( -0.0750000 0.9250000 0.9250000), wk = 0.0000000 + k( 7) = ( -0.1000000 0.9000000 0.9000000), wk = 0.0000000 + k( 8) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0000000 + k( 9) = ( -0.1500000 0.8500000 0.8500000), wk = 0.0000000 + k( 10) = ( -0.1750000 0.8250000 0.8250000), wk = 0.0000000 + k( 11) = ( -0.2000000 0.8000000 0.8000000), wk = 0.0000000 + k( 12) = ( -0.2250000 0.7750000 0.7750000), wk = 0.0000000 + k( 13) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0000000 + k( 14) = ( -0.2750000 0.7250000 0.7250000), wk = 0.0000000 + k( 15) = ( -0.3000000 0.7000000 0.7000000), wk = 0.0000000 + k( 16) = ( -0.3250000 0.6750000 0.6750000), wk = 0.0000000 + k( 17) = ( -0.3500000 0.6500000 0.6500000), wk = 0.0000000 + k( 18) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 + k( 19) = ( -0.4000000 0.6000000 0.6000000), wk = 0.0000000 + k( 20) = ( -0.4250000 0.5750000 0.5750000), wk = 0.0000000 + k( 21) = ( -0.4500000 0.5500000 0.5500000), wk = 0.0000000 + k( 22) = ( -0.4750000 0.5250000 0.5250000), wk = 0.0000000 + k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 24) = ( -0.5000000 0.5500000 0.5000000), wk = 0.0000000 + k( 25) = ( -0.5000000 0.6000000 0.5000000), wk = 0.0000000 + k( 26) = ( -0.5000000 0.6500000 0.5000000), wk = 0.0000000 + k( 27) = ( -0.5000000 0.7000000 0.5000000), wk = 0.0000000 + k( 28) = ( -0.5000000 0.7500000 0.5000000), wk = 0.0000000 + k( 29) = ( -0.5000000 0.8000000 0.5000000), wk = 0.0000000 + k( 30) = ( -0.5000000 0.8500000 0.5000000), wk = 0.0000000 + k( 31) = ( -0.5000000 0.9000000 0.5000000), wk = 0.0000000 + k( 32) = ( -0.5000000 0.9500000 0.5000000), wk = 0.0000000 + k( 33) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0000000 + k( 34) = ( -0.5000000 1.0500000 0.5000000), wk = 0.0000000 + k( 35) = ( -0.5000000 1.1000000 0.5000000), wk = 0.0000000 + k( 36) = ( -0.5000000 1.1500000 0.5000000), wk = 0.0000000 + k( 37) = ( -0.5000000 1.2000000 0.5000000), wk = 0.0000000 + k( 38) = ( -0.5000000 1.2500000 0.5000000), wk = 0.0000000 + k( 39) = ( -0.5000000 1.3000000 0.5000000), wk = 0.0000000 + k( 40) = ( -0.5000000 1.3500000 0.5000000), wk = 0.0000000 + k( 41) = ( -0.5000000 1.4000000 0.5000000), wk = 0.0000000 + k( 42) = ( -0.5000000 1.4500000 0.5000000), wk = 0.0000000 + k( 43) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000 + k( 44) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000 + k( 45) = ( 0.4666667 1.4666667 0.5000000), wk = 0.0000000 + k( 46) = ( 0.4333333 1.4333333 0.5000000), wk = 0.0000000 + k( 47) = ( 0.4000000 1.4000000 0.5000000), wk = 0.0000000 + k( 48) = ( 0.3666667 1.3666667 0.5000000), wk = 0.0000000 + k( 49) = ( 0.3333333 1.3333333 0.5000000), wk = 0.0000000 + k( 50) = ( 0.3000000 1.3000000 0.5000000), wk = 0.0000000 + k( 51) = ( 0.2666667 1.2666667 0.5000000), wk = 0.0000000 + k( 52) = ( 0.2333333 1.2333333 0.5000000), wk = 0.0000000 + k( 53) = ( 0.2000000 1.2000000 0.5000000), wk = 0.0000000 + k( 54) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0000000 + k( 55) = ( 0.1333333 1.1333333 0.5000000), wk = 0.0000000 + k( 56) = ( 0.1000000 1.1000000 0.5000000), wk = 0.0000000 + k( 57) = ( 0.0666667 1.0666667 0.5000000), wk = 0.0000000 + k( 58) = ( 0.0333333 1.0333333 0.5000000), wk = 0.0000000 + k( 59) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 + k( 60) = ( -0.0333333 0.9666667 0.5000000), wk = 0.0000000 + k( 61) = ( -0.0666667 0.9333333 0.5000000), wk = 0.0000000 + k( 62) = ( -0.1000000 0.9000000 0.5000000), wk = 0.0000000 + k( 63) = ( -0.1333333 0.8666667 0.5000000), wk = 0.0000000 + k( 64) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0000000 + k( 65) = ( -0.2000000 0.8000000 0.5000000), wk = 0.0000000 + k( 66) = ( -0.2333333 0.7666667 0.5000000), wk = 0.0000000 + k( 67) = ( -0.2666667 0.7333333 0.5000000), wk = 0.0000000 + k( 68) = ( -0.3000000 0.7000000 0.5000000), wk = 0.0000000 + k( 69) = ( -0.3333333 0.6666667 0.5000000), wk = 0.0000000 + k( 70) = ( -0.3666667 0.6333333 0.5000000), wk = 0.0000000 + k( 71) = ( -0.4000000 0.6000000 0.5000000), wk = 0.0000000 + k( 72) = ( -0.4333333 0.5666667 0.5000000), wk = 0.0000000 + k( 73) = ( -0.4666667 0.5333333 0.5000000), wk = 0.0000000 + k( 74) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 75) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000 + k( 76) = ( 0.4750000 0.4750000 1.4750000), wk = 0.0000000 + k( 77) = ( 0.4500000 0.4500000 1.4500000), wk = 0.0000000 + k( 78) = ( 0.4250000 0.4250000 1.4250000), wk = 0.0000000 + k( 79) = ( 0.4000000 0.4000000 1.4000000), wk = 0.0000000 + k( 80) = ( 0.3750000 0.3750000 1.3750000), wk = 0.0000000 + k( 81) = ( 0.3500000 0.3500000 1.3500000), wk = 0.0000000 + k( 82) = ( 0.3250000 0.3250000 1.3250000), wk = 0.0000000 + k( 83) = ( 0.3000000 0.3000000 1.3000000), wk = 0.0000000 + k( 84) = ( 0.2750000 0.2750000 1.2750000), wk = 0.0000000 + k( 85) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 + k( 86) = ( 0.2250000 0.2250000 1.2250000), wk = 0.0000000 + k( 87) = ( 0.2000000 0.2000000 1.2000000), wk = 0.0000000 + k( 88) = ( 0.1750000 0.1750000 1.1750000), wk = 0.0000000 + k( 89) = ( 0.1500000 0.1500000 1.1500000), wk = 0.0000000 + k( 90) = ( 0.1250000 0.1250000 1.1250000), wk = 0.0000000 + k( 91) = ( 0.1000000 0.1000000 1.1000000), wk = 0.0000000 + k( 92) = ( 0.0750000 0.0750000 1.0750000), wk = 0.0000000 + k( 93) = ( 0.0500000 0.0500000 1.0500000), wk = 0.0000000 + k( 94) = ( 0.0250000 0.0250000 1.0250000), wk = 0.0000000 + k( 95) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000 + k( 96) = ( 0.0000000 0.0500000 1.0000000), wk = 0.0000000 + k( 97) = ( 0.0000000 0.1000000 1.0000000), wk = 0.0000000 + k( 98) = ( 0.0000000 0.1500000 1.0000000), wk = 0.0000000 + k( 99) = ( 0.0000000 0.2000000 1.0000000), wk = 0.0000000 + k( 100) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0000000 + k( 101) = ( 0.0000000 0.3000000 1.0000000), wk = 0.0000000 + k( 102) = ( 0.0000000 0.3500000 1.0000000), wk = 0.0000000 + k( 103) = ( 0.0000000 0.4000000 1.0000000), wk = 0.0000000 + k( 104) = ( 0.0000000 0.4500000 1.0000000), wk = 0.0000000 + k( 105) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0000000 + k( 106) = ( 0.0000000 0.5500000 1.0000000), wk = 0.0000000 + k( 107) = ( 0.0000000 0.6000000 1.0000000), wk = 0.0000000 + k( 108) = ( 0.0000000 0.6500000 1.0000000), wk = 0.0000000 + k( 109) = ( 0.0000000 0.7000000 1.0000000), wk = 0.0000000 + k( 110) = ( 0.0000000 0.7500000 1.0000000), wk = 0.0000000 + k( 111) = ( 0.0000000 0.8000000 1.0000000), wk = 0.0000000 + k( 112) = ( 0.0000000 0.8500000 1.0000000), wk = 0.0000000 + k( 113) = ( 0.0000000 0.9000000 1.0000000), wk = 0.0000000 + k( 114) = ( 0.0000000 0.9500000 1.0000000), wk = 0.0000000 + k( 115) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000 + k( 116) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000 + k( 117) = ( 0.9666667 0.9666667 1.0000000), wk = 0.0000000 + k( 118) = ( 0.9333333 0.9333333 1.0000000), wk = 0.0000000 + k( 119) = ( 0.9000000 0.9000000 1.0000000), wk = 0.0000000 + k( 120) = ( 0.8666667 0.8666667 1.0000000), wk = 0.0000000 + k( 121) = ( 0.8333333 0.8333333 1.0000000), wk = 0.0000000 + k( 122) = ( 0.8000000 0.8000000 1.0000000), wk = 0.0000000 + k( 123) = ( 0.7666667 0.7666667 1.0000000), wk = 0.0000000 + k( 124) = ( 0.7333333 0.7333333 1.0000000), wk = 0.0000000 + k( 125) = ( 0.7000000 0.7000000 1.0000000), wk = 0.0000000 + k( 126) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0000000 + k( 127) = ( 0.6333333 0.6333333 1.0000000), wk = 0.0000000 + k( 128) = ( 0.6000000 0.6000000 1.0000000), wk = 0.0000000 + k( 129) = ( 0.5666667 0.5666667 1.0000000), wk = 0.0000000 + k( 130) = ( 0.5333333 0.5333333 1.0000000), wk = 0.0000000 + k( 131) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 + k( 132) = ( 0.4666667 0.4666667 1.0000000), wk = 0.0000000 + k( 133) = ( 0.4333333 0.4333333 1.0000000), wk = 0.0000000 + k( 134) = ( 0.4000000 0.4000000 1.0000000), wk = 0.0000000 + k( 135) = ( 0.3666667 0.3666667 1.0000000), wk = 0.0000000 + k( 136) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0000000 + k( 137) = ( 0.3000000 0.3000000 1.0000000), wk = 0.0000000 + k( 138) = ( 0.2666667 0.2666667 1.0000000), wk = 0.0000000 + k( 139) = ( 0.2333333 0.2333333 1.0000000), wk = 0.0000000 + k( 140) = ( 0.2000000 0.2000000 1.0000000), wk = 0.0000000 + k( 141) = ( 0.1666667 0.1666667 1.0000000), wk = 0.0000000 + k( 142) = ( 0.1333333 0.1333333 1.0000000), wk = 0.0000000 + k( 143) = ( 0.1000000 0.1000000 1.0000000), wk = 0.0000000 + k( 144) = ( 0.0666667 0.0666667 1.0000000), wk = 0.0000000 + k( 145) = ( 0.0333333 0.0333333 1.0000000), wk = 0.0000000 + k( 146) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000 + k( 147) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 148) = ( -0.5250000 0.4750000 0.4750000), wk = 0.0000000 + k( 149) = ( -0.5500000 0.4500000 0.4500000), wk = 0.0000000 + k( 150) = ( -0.5750000 0.4250000 0.4250000), wk = 0.0000000 + k( 151) = ( -0.6000000 0.4000000 0.4000000), wk = 0.0000000 + k( 152) = ( -0.6250000 0.3750000 0.3750000), wk = 0.0000000 + k( 153) = ( -0.6500000 0.3500000 0.3500000), wk = 0.0000000 + k( 154) = ( -0.6750000 0.3250000 0.3250000), wk = 0.0000000 + k( 155) = ( -0.7000000 0.3000000 0.3000000), wk = 0.0000000 + k( 156) = ( -0.7250000 0.2750000 0.2750000), wk = 0.0000000 + k( 157) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0000000 + k( 158) = ( -0.7750000 0.2250000 0.2250000), wk = 0.0000000 + k( 159) = ( -0.8000000 0.2000000 0.2000000), wk = 0.0000000 + k( 160) = ( -0.8250000 0.1750000 0.1750000), wk = 0.0000000 + k( 161) = ( -0.8500000 0.1500000 0.1500000), wk = 0.0000000 + k( 162) = ( -0.8750000 0.1250000 0.1250000), wk = 0.0000000 + k( 163) = ( -0.9000000 0.1000000 0.1000000), wk = 0.0000000 + k( 164) = ( -0.9250000 0.0750000 0.0750000), wk = 0.0000000 + k( 165) = ( -0.9500000 0.0500000 0.0500000), wk = 0.0000000 + k( 166) = ( -0.9750000 0.0250000 0.0250000), wk = 0.0000000 + k( 167) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 + k( 168) = ( -1.0000000 0.0500000 0.0000000), wk = 0.0000000 + k( 169) = ( -1.0000000 0.1000000 0.0000000), wk = 0.0000000 + k( 170) = ( -1.0000000 0.1500000 0.0000000), wk = 0.0000000 + k( 171) = ( -1.0000000 0.2000000 0.0000000), wk = 0.0000000 + k( 172) = ( -1.0000000 0.2500000 0.0000000), wk = 0.0000000 + k( 173) = ( -1.0000000 0.3000000 0.0000000), wk = 0.0000000 + k( 174) = ( -1.0000000 0.3500000 0.0000000), wk = 0.0000000 + k( 175) = ( -1.0000000 0.4000000 0.0000000), wk = 0.0000000 + k( 176) = ( -1.0000000 0.4500000 0.0000000), wk = 0.0000000 + k( 177) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 178) = ( -1.0000000 0.5500000 0.0000000), wk = 0.0000000 + k( 179) = ( -1.0000000 0.6000000 0.0000000), wk = 0.0000000 + k( 180) = ( -1.0000000 0.6500000 0.0000000), wk = 0.0000000 + k( 181) = ( -1.0000000 0.7000000 0.0000000), wk = 0.0000000 + k( 182) = ( -1.0000000 0.7500000 0.0000000), wk = 0.0000000 + k( 183) = ( -1.0000000 0.8000000 0.0000000), wk = 0.0000000 + k( 184) = ( -1.0000000 0.8500000 0.0000000), wk = 0.0000000 + k( 185) = ( -1.0000000 0.9000000 0.0000000), wk = 0.0000000 + k( 186) = ( -1.0000000 0.9500000 0.0000000), wk = 0.0000000 + k( 187) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 188) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 189) = ( -0.0333333 0.9666667 0.0000000), wk = 0.0000000 + k( 190) = ( -0.0666667 0.9333333 0.0000000), wk = 0.0000000 + k( 191) = ( -0.1000000 0.9000000 0.0000000), wk = 0.0000000 + k( 192) = ( -0.1333333 0.8666667 0.0000000), wk = 0.0000000 + k( 193) = ( -0.1666667 0.8333333 0.0000000), wk = 0.0000000 + k( 194) = ( -0.2000000 0.8000000 0.0000000), wk = 0.0000000 + k( 195) = ( -0.2333333 0.7666667 0.0000000), wk = 0.0000000 + k( 196) = ( -0.2666667 0.7333333 0.0000000), wk = 0.0000000 + k( 197) = ( -0.3000000 0.7000000 0.0000000), wk = 0.0000000 + k( 198) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000 + k( 199) = ( -0.3666667 0.6333333 0.0000000), wk = 0.0000000 + k( 200) = ( -0.4000000 0.6000000 0.0000000), wk = 0.0000000 + k( 201) = ( -0.4333333 0.5666667 0.0000000), wk = 0.0000000 + k( 202) = ( -0.4666667 0.5333333 0.0000000), wk = 0.0000000 + k( 203) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 204) = ( -0.5333333 0.4666667 0.0000000), wk = 0.0000000 + k( 205) = ( -0.5666667 0.4333333 0.0000000), wk = 0.0000000 + k( 206) = ( -0.6000000 0.4000000 0.0000000), wk = 0.0000000 + k( 207) = ( -0.6333333 0.3666667 0.0000000), wk = 0.0000000 + k( 208) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0000000 + k( 209) = ( -0.7000000 0.3000000 0.0000000), wk = 0.0000000 + k( 210) = ( -0.7333333 0.2666667 0.0000000), wk = 0.0000000 + k( 211) = ( -0.7666667 0.2333333 0.0000000), wk = 0.0000000 + k( 212) = ( -0.8000000 0.2000000 0.0000000), wk = 0.0000000 + k( 213) = ( -0.8333333 0.1666667 0.0000000), wk = 0.0000000 + k( 214) = ( -0.8666667 0.1333333 0.0000000), wk = 0.0000000 + k( 215) = ( -0.9000000 0.1000000 0.0000000), wk = 0.0000000 + k( 216) = ( -0.9333333 0.0666667 0.0000000), wk = 0.0000000 + k( 217) = ( -0.9666667 0.0333333 0.0000000), wk = 0.0000000 + k( 218) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 + k( 219) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000 + k( 220) = ( -0.0250000 -0.0250000 0.9750000), wk = 0.0000000 + k( 221) = ( -0.0500000 -0.0500000 0.9500000), wk = 0.0000000 + k( 222) = ( -0.0750000 -0.0750000 0.9250000), wk = 0.0000000 + k( 223) = ( -0.1000000 -0.1000000 0.9000000), wk = 0.0000000 + k( 224) = ( -0.1250000 -0.1250000 0.8750000), wk = 0.0000000 + k( 225) = ( -0.1500000 -0.1500000 0.8500000), wk = 0.0000000 + k( 226) = ( -0.1750000 -0.1750000 0.8250000), wk = 0.0000000 + k( 227) = ( -0.2000000 -0.2000000 0.8000000), wk = 0.0000000 + k( 228) = ( -0.2250000 -0.2250000 0.7750000), wk = 0.0000000 + k( 229) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 + k( 230) = ( -0.2750000 -0.2750000 0.7250000), wk = 0.0000000 + k( 231) = ( -0.3000000 -0.3000000 0.7000000), wk = 0.0000000 + k( 232) = ( -0.3250000 -0.3250000 0.6750000), wk = 0.0000000 + k( 233) = ( -0.3500000 -0.3500000 0.6500000), wk = 0.0000000 + k( 234) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0000000 + k( 235) = ( -0.4000000 -0.4000000 0.6000000), wk = 0.0000000 + k( 236) = ( -0.4250000 -0.4250000 0.5750000), wk = 0.0000000 + k( 237) = ( -0.4500000 -0.4500000 0.5500000), wk = 0.0000000 + k( 238) = ( -0.4750000 -0.4750000 0.5250000), wk = 0.0000000 + k( 239) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 + k( 240) = ( -0.5000000 -0.4500000 0.5000000), wk = 0.0000000 + k( 241) = ( -0.5000000 -0.4000000 0.5000000), wk = 0.0000000 + k( 242) = ( -0.5000000 -0.3500000 0.5000000), wk = 0.0000000 + k( 243) = ( -0.5000000 -0.3000000 0.5000000), wk = 0.0000000 + k( 244) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 + k( 245) = ( -0.5000000 -0.2000000 0.5000000), wk = 0.0000000 + k( 246) = ( -0.5000000 -0.1500000 0.5000000), wk = 0.0000000 + k( 247) = ( -0.5000000 -0.1000000 0.5000000), wk = 0.0000000 + k( 248) = ( -0.5000000 -0.0500000 0.5000000), wk = 0.0000000 + k( 249) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000 + k( 250) = ( -0.5000000 0.0500000 0.5000000), wk = 0.0000000 + k( 251) = ( -0.5000000 0.1000000 0.5000000), wk = 0.0000000 + k( 252) = ( -0.5000000 0.1500000 0.5000000), wk = 0.0000000 + k( 253) = ( -0.5000000 0.2000000 0.5000000), wk = 0.0000000 + k( 254) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0000000 + k( 255) = ( -0.5000000 0.3000000 0.5000000), wk = 0.0000000 + k( 256) = ( -0.5000000 0.3500000 0.5000000), wk = 0.0000000 + k( 257) = ( -0.5000000 0.4000000 0.5000000), wk = 0.0000000 + k( 258) = ( -0.5000000 0.4500000 0.5000000), wk = 0.0000000 + k( 259) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 261) = ( 0.4666667 0.4666667 0.5000000), wk = 0.0000000 + k( 262) = ( 0.4333333 0.4333333 0.5000000), wk = 0.0000000 + k( 263) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0000000 + k( 264) = ( 0.3666667 0.3666667 0.5000000), wk = 0.0000000 + k( 265) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0000000 + k( 266) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0000000 + k( 267) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0000000 + k( 268) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0000000 + k( 269) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0000000 + k( 270) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000 + k( 271) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0000000 + k( 272) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0000000 + k( 273) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0000000 + k( 274) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0000000 + k( 275) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 + k( 276) = ( -0.0333333 -0.0333333 0.5000000), wk = 0.0000000 + k( 277) = ( -0.0666667 -0.0666667 0.5000000), wk = 0.0000000 + k( 278) = ( -0.1000000 -0.1000000 0.5000000), wk = 0.0000000 + k( 279) = ( -0.1333333 -0.1333333 0.5000000), wk = 0.0000000 + k( 280) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0000000 + k( 281) = ( -0.2000000 -0.2000000 0.5000000), wk = 0.0000000 + k( 282) = ( -0.2333333 -0.2333333 0.5000000), wk = 0.0000000 + k( 283) = ( -0.2666667 -0.2666667 0.5000000), wk = 0.0000000 + k( 284) = ( -0.3000000 -0.3000000 0.5000000), wk = 0.0000000 + k( 285) = ( -0.3333333 -0.3333333 0.5000000), wk = 0.0000000 + k( 286) = ( -0.3666667 -0.3666667 0.5000000), wk = 0.0000000 + k( 287) = ( -0.4000000 -0.4000000 0.5000000), wk = 0.0000000 + k( 288) = ( -0.4333333 -0.4333333 0.5000000), wk = 0.0000000 + k( 289) = ( -0.4666667 -0.4666667 0.5000000), wk = 0.0000000 + k( 290) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 + k( 291) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000 + k( 292) = ( 0.4750000 1.4750000 0.4750000), wk = 0.0000000 + k( 293) = ( 0.4500000 1.4500000 0.4500000), wk = 0.0000000 + k( 294) = ( 0.4250000 1.4250000 0.4250000), wk = 0.0000000 + k( 295) = ( 0.4000000 1.4000000 0.4000000), wk = 0.0000000 + k( 296) = ( 0.3750000 1.3750000 0.3750000), wk = 0.0000000 + k( 297) = ( 0.3500000 1.3500000 0.3500000), wk = 0.0000000 + k( 298) = ( 0.3250000 1.3250000 0.3250000), wk = 0.0000000 + k( 299) = ( 0.3000000 1.3000000 0.3000000), wk = 0.0000000 + k( 300) = ( 0.2750000 1.2750000 0.2750000), wk = 0.0000000 + k( 301) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 + k( 302) = ( 0.2250000 1.2250000 0.2250000), wk = 0.0000000 + k( 303) = ( 0.2000000 1.2000000 0.2000000), wk = 0.0000000 + k( 304) = ( 0.1750000 1.1750000 0.1750000), wk = 0.0000000 + k( 305) = ( 0.1500000 1.1500000 0.1500000), wk = 0.0000000 + k( 306) = ( 0.1250000 1.1250000 0.1250000), wk = 0.0000000 + k( 307) = ( 0.1000000 1.1000000 0.1000000), wk = 0.0000000 + k( 308) = ( 0.0750000 1.0750000 0.0750000), wk = 0.0000000 + k( 309) = ( 0.0500000 1.0500000 0.0500000), wk = 0.0000000 + k( 310) = ( 0.0250000 1.0250000 0.0250000), wk = 0.0000000 + k( 311) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 312) = ( 0.0000000 1.0500000 0.0000000), wk = 0.0000000 + k( 313) = ( 0.0000000 1.1000000 0.0000000), wk = 0.0000000 + k( 314) = ( 0.0000000 1.1500000 0.0000000), wk = 0.0000000 + k( 315) = ( 0.0000000 1.2000000 0.0000000), wk = 0.0000000 + k( 316) = ( 0.0000000 1.2500000 0.0000000), wk = 0.0000000 + k( 317) = ( 0.0000000 1.3000000 0.0000000), wk = 0.0000000 + k( 318) = ( 0.0000000 1.3500000 0.0000000), wk = 0.0000000 + k( 319) = ( 0.0000000 1.4000000 0.0000000), wk = 0.0000000 + k( 320) = ( 0.0000000 1.4500000 0.0000000), wk = 0.0000000 + k( 321) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0000000 + k( 322) = ( 0.0000000 1.5500000 0.0000000), wk = 0.0000000 + k( 323) = ( 0.0000000 1.6000000 0.0000000), wk = 0.0000000 + k( 324) = ( 0.0000000 1.6500000 0.0000000), wk = 0.0000000 + k( 325) = ( 0.0000000 1.7000000 0.0000000), wk = 0.0000000 + k( 326) = ( 0.0000000 1.7500000 0.0000000), wk = 0.0000000 + k( 327) = ( 0.0000000 1.8000000 0.0000000), wk = 0.0000000 + k( 328) = ( 0.0000000 1.8500000 0.0000000), wk = 0.0000000 + k( 329) = ( 0.0000000 1.9000000 0.0000000), wk = 0.0000000 + k( 330) = ( 0.0000000 1.9500000 0.0000000), wk = 0.0000000 + k( 331) = ( 0.0000000 2.0000000 0.0000000), wk = 0.0000000 + k( 332) = ( 1.0000000 2.0000000 0.0000000), wk = 0.0000000 + k( 333) = ( 0.9666667 1.9666667 0.0000000), wk = 0.0000000 + k( 334) = ( 0.9333333 1.9333333 0.0000000), wk = 0.0000000 + k( 335) = ( 0.9000000 1.9000000 0.0000000), wk = 0.0000000 + k( 336) = ( 0.8666667 1.8666667 0.0000000), wk = 0.0000000 + k( 337) = ( 0.8333333 1.8333333 0.0000000), wk = 0.0000000 + k( 338) = ( 0.8000000 1.8000000 0.0000000), wk = 0.0000000 + k( 339) = ( 0.7666667 1.7666667 0.0000000), wk = 0.0000000 + k( 340) = ( 0.7333333 1.7333333 0.0000000), wk = 0.0000000 + k( 341) = ( 0.7000000 1.7000000 0.0000000), wk = 0.0000000 + k( 342) = ( 0.6666667 1.6666667 0.0000000), wk = 0.0000000 + k( 343) = ( 0.6333333 1.6333333 0.0000000), wk = 0.0000000 + k( 344) = ( 0.6000000 1.6000000 0.0000000), wk = 0.0000000 + k( 345) = ( 0.5666667 1.5666667 0.0000000), wk = 0.0000000 + k( 346) = ( 0.5333333 1.5333333 0.0000000), wk = 0.0000000 + k( 347) = ( 0.5000000 1.5000000 0.0000000), wk = 0.0000000 + k( 348) = ( 0.4666667 1.4666667 0.0000000), wk = 0.0000000 + k( 349) = ( 0.4333333 1.4333333 0.0000000), wk = 0.0000000 + k( 350) = ( 0.4000000 1.4000000 0.0000000), wk = 0.0000000 + k( 351) = ( 0.3666667 1.3666667 0.0000000), wk = 0.0000000 + k( 352) = ( 0.3333333 1.3333333 0.0000000), wk = 0.0000000 + k( 353) = ( 0.3000000 1.3000000 0.0000000), wk = 0.0000000 + k( 354) = ( 0.2666667 1.2666667 0.0000000), wk = 0.0000000 + k( 355) = ( 0.2333333 1.2333333 0.0000000), wk = 0.0000000 + k( 356) = ( 0.2000000 1.2000000 0.0000000), wk = 0.0000000 + k( 357) = ( 0.1666667 1.1666667 0.0000000), wk = 0.0000000 + k( 358) = ( 0.1333333 1.1333333 0.0000000), wk = 0.0000000 + k( 359) = ( 0.1000000 1.1000000 0.0000000), wk = 0.0000000 + k( 360) = ( 0.0666667 1.0666667 0.0000000), wk = 0.0000000 + k( 361) = ( 0.0333333 1.0333333 0.0000000), wk = 0.0000000 + k( 362) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 363) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000 + k( 364) = ( 0.9750000 0.9750000 0.9750000), wk = 0.0000000 + k( 365) = ( 0.9500000 0.9500000 0.9500000), wk = 0.0000000 + k( 366) = ( 0.9250000 0.9250000 0.9250000), wk = 0.0000000 + k( 367) = ( 0.9000000 0.9000000 0.9000000), wk = 0.0000000 + k( 368) = ( 0.8750000 0.8750000 0.8750000), wk = 0.0000000 + k( 369) = ( 0.8500000 0.8500000 0.8500000), wk = 0.0000000 + k( 370) = ( 0.8250000 0.8250000 0.8250000), wk = 0.0000000 + k( 371) = ( 0.8000000 0.8000000 0.8000000), wk = 0.0000000 + k( 372) = ( 0.7750000 0.7750000 0.7750000), wk = 0.0000000 + k( 373) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 + k( 374) = ( 0.7250000 0.7250000 0.7250000), wk = 0.0000000 + k( 375) = ( 0.7000000 0.7000000 0.7000000), wk = 0.0000000 + k( 376) = ( 0.6750000 0.6750000 0.6750000), wk = 0.0000000 + k( 377) = ( 0.6500000 0.6500000 0.6500000), wk = 0.0000000 + k( 378) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0000000 + k( 379) = ( 0.6000000 0.6000000 0.6000000), wk = 0.0000000 + k( 380) = ( 0.5750000 0.5750000 0.5750000), wk = 0.0000000 + k( 381) = ( 0.5500000 0.5500000 0.5500000), wk = 0.0000000 + k( 382) = ( 0.5250000 0.5250000 0.5250000), wk = 0.0000000 + k( 383) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 384) = ( 0.5000000 0.5500000 0.5000000), wk = 0.0000000 + k( 385) = ( 0.5000000 0.6000000 0.5000000), wk = 0.0000000 + k( 386) = ( 0.5000000 0.6500000 0.5000000), wk = 0.0000000 + k( 387) = ( 0.5000000 0.7000000 0.5000000), wk = 0.0000000 + k( 388) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000 + k( 389) = ( 0.5000000 0.8000000 0.5000000), wk = 0.0000000 + k( 390) = ( 0.5000000 0.8500000 0.5000000), wk = 0.0000000 + k( 391) = ( 0.5000000 0.9000000 0.5000000), wk = 0.0000000 + k( 392) = ( 0.5000000 0.9500000 0.5000000), wk = 0.0000000 + k( 393) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0000000 + k( 394) = ( 0.5000000 1.0500000 0.5000000), wk = 0.0000000 + k( 395) = ( 0.5000000 1.1000000 0.5000000), wk = 0.0000000 + k( 396) = ( 0.5000000 1.1500000 0.5000000), wk = 0.0000000 + k( 397) = ( 0.5000000 1.2000000 0.5000000), wk = 0.0000000 + k( 398) = ( 0.5000000 1.2500000 0.5000000), wk = 0.0000000 + k( 399) = ( 0.5000000 1.3000000 0.5000000), wk = 0.0000000 + k( 400) = ( 0.5000000 1.3500000 0.5000000), wk = 0.0000000 + k( 401) = ( 0.5000000 1.4000000 0.5000000), wk = 0.0000000 + k( 402) = ( 0.5000000 1.4500000 0.5000000), wk = 0.0000000 + k( 403) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000 + k( 404) = ( 1.5000000 1.5000000 0.5000000), wk = 0.0000000 + k( 405) = ( 1.4666667 1.4666667 0.5000000), wk = 0.0000000 + k( 406) = ( 1.4333333 1.4333333 0.5000000), wk = 0.0000000 + k( 407) = ( 1.4000000 1.4000000 0.5000000), wk = 0.0000000 + k( 408) = ( 1.3666667 1.3666667 0.5000000), wk = 0.0000000 + k( 409) = ( 1.3333333 1.3333333 0.5000000), wk = 0.0000000 + k( 410) = ( 1.3000000 1.3000000 0.5000000), wk = 0.0000000 + k( 411) = ( 1.2666667 1.2666667 0.5000000), wk = 0.0000000 + k( 412) = ( 1.2333333 1.2333333 0.5000000), wk = 0.0000000 + k( 413) = ( 1.2000000 1.2000000 0.5000000), wk = 0.0000000 + k( 414) = ( 1.1666667 1.1666667 0.5000000), wk = 0.0000000 + k( 415) = ( 1.1333333 1.1333333 0.5000000), wk = 0.0000000 + k( 416) = ( 1.1000000 1.1000000 0.5000000), wk = 0.0000000 + k( 417) = ( 1.0666667 1.0666667 0.5000000), wk = 0.0000000 + k( 418) = ( 1.0333333 1.0333333 0.5000000), wk = 0.0000000 + k( 419) = ( 1.0000000 1.0000000 0.5000000), wk = 0.0000000 + k( 420) = ( 0.9666667 0.9666667 0.5000000), wk = 0.0000000 + k( 421) = ( 0.9333333 0.9333333 0.5000000), wk = 0.0000000 + k( 422) = ( 0.9000000 0.9000000 0.5000000), wk = 0.0000000 + k( 423) = ( 0.8666667 0.8666667 0.5000000), wk = 0.0000000 + k( 424) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0000000 + k( 425) = ( 0.8000000 0.8000000 0.5000000), wk = 0.0000000 + k( 426) = ( 0.7666667 0.7666667 0.5000000), wk = 0.0000000 + k( 427) = ( 0.7333333 0.7333333 0.5000000), wk = 0.0000000 + k( 428) = ( 0.7000000 0.7000000 0.5000000), wk = 0.0000000 + k( 429) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0000000 + k( 430) = ( 0.6333333 0.6333333 0.5000000), wk = 0.0000000 + k( 431) = ( 0.6000000 0.6000000 0.5000000), wk = 0.0000000 + k( 432) = ( 0.5666667 0.5666667 0.5000000), wk = 0.0000000 + k( 433) = ( 0.5333333 0.5333333 0.5000000), wk = 0.0000000 + k( 434) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 435) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 436) = ( -0.0250000 0.9750000 -0.0250000), wk = 0.0000000 + k( 437) = ( -0.0500000 0.9500000 -0.0500000), wk = 0.0000000 + k( 438) = ( -0.0750000 0.9250000 -0.0750000), wk = 0.0000000 + k( 439) = ( -0.1000000 0.9000000 -0.1000000), wk = 0.0000000 + k( 440) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0000000 + k( 441) = ( -0.1500000 0.8500000 -0.1500000), wk = 0.0000000 + k( 442) = ( -0.1750000 0.8250000 -0.1750000), wk = 0.0000000 + k( 443) = ( -0.2000000 0.8000000 -0.2000000), wk = 0.0000000 + k( 444) = ( -0.2250000 0.7750000 -0.2250000), wk = 0.0000000 + k( 445) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000 + k( 446) = ( -0.2750000 0.7250000 -0.2750000), wk = 0.0000000 + k( 447) = ( -0.3000000 0.7000000 -0.3000000), wk = 0.0000000 + k( 448) = ( -0.3250000 0.6750000 -0.3250000), wk = 0.0000000 + k( 449) = ( -0.3500000 0.6500000 -0.3500000), wk = 0.0000000 + k( 450) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0000000 + k( 451) = ( -0.4000000 0.6000000 -0.4000000), wk = 0.0000000 + k( 452) = ( -0.4250000 0.5750000 -0.4250000), wk = 0.0000000 + k( 453) = ( -0.4500000 0.5500000 -0.4500000), wk = 0.0000000 + k( 454) = ( -0.4750000 0.5250000 -0.4750000), wk = 0.0000000 + k( 455) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 + k( 456) = ( -0.5000000 0.5500000 -0.5000000), wk = 0.0000000 + k( 457) = ( -0.5000000 0.6000000 -0.5000000), wk = 0.0000000 + k( 458) = ( -0.5000000 0.6500000 -0.5000000), wk = 0.0000000 + k( 459) = ( -0.5000000 0.7000000 -0.5000000), wk = 0.0000000 + k( 460) = ( -0.5000000 0.7500000 -0.5000000), wk = 0.0000000 + k( 461) = ( -0.5000000 0.8000000 -0.5000000), wk = 0.0000000 + k( 462) = ( -0.5000000 0.8500000 -0.5000000), wk = 0.0000000 + k( 463) = ( -0.5000000 0.9000000 -0.5000000), wk = 0.0000000 + k( 464) = ( -0.5000000 0.9500000 -0.5000000), wk = 0.0000000 + k( 465) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0000000 + k( 466) = ( -0.5000000 1.0500000 -0.5000000), wk = 0.0000000 + k( 467) = ( -0.5000000 1.1000000 -0.5000000), wk = 0.0000000 + k( 468) = ( -0.5000000 1.1500000 -0.5000000), wk = 0.0000000 + k( 469) = ( -0.5000000 1.2000000 -0.5000000), wk = 0.0000000 + k( 470) = ( -0.5000000 1.2500000 -0.5000000), wk = 0.0000000 + k( 471) = ( -0.5000000 1.3000000 -0.5000000), wk = 0.0000000 + k( 472) = ( -0.5000000 1.3500000 -0.5000000), wk = 0.0000000 + k( 473) = ( -0.5000000 1.4000000 -0.5000000), wk = 0.0000000 + k( 474) = ( -0.5000000 1.4500000 -0.5000000), wk = 0.0000000 + k( 475) = ( -0.5000000 1.5000000 -0.5000000), wk = 0.0000000 + k( 476) = ( 0.5000000 1.5000000 -0.5000000), wk = 0.0000000 + k( 477) = ( 0.4666667 1.4666667 -0.5000000), wk = 0.0000000 + k( 478) = ( 0.4333333 1.4333333 -0.5000000), wk = 0.0000000 + k( 479) = ( 0.4000000 1.4000000 -0.5000000), wk = 0.0000000 + k( 480) = ( 0.3666667 1.3666667 -0.5000000), wk = 0.0000000 + k( 481) = ( 0.3333333 1.3333333 -0.5000000), wk = 0.0000000 + k( 482) = ( 0.3000000 1.3000000 -0.5000000), wk = 0.0000000 + k( 483) = ( 0.2666667 1.2666667 -0.5000000), wk = 0.0000000 + k( 484) = ( 0.2333333 1.2333333 -0.5000000), wk = 0.0000000 + k( 485) = ( 0.2000000 1.2000000 -0.5000000), wk = 0.0000000 + k( 486) = ( 0.1666667 1.1666667 -0.5000000), wk = 0.0000000 + k( 487) = ( 0.1333333 1.1333333 -0.5000000), wk = 0.0000000 + k( 488) = ( 0.1000000 1.1000000 -0.5000000), wk = 0.0000000 + k( 489) = ( 0.0666667 1.0666667 -0.5000000), wk = 0.0000000 + k( 490) = ( 0.0333333 1.0333333 -0.5000000), wk = 0.0000000 + k( 491) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0000000 + k( 492) = ( -0.0333333 0.9666667 -0.5000000), wk = 0.0000000 + k( 493) = ( -0.0666667 0.9333333 -0.5000000), wk = 0.0000000 + k( 494) = ( -0.1000000 0.9000000 -0.5000000), wk = 0.0000000 + k( 495) = ( -0.1333333 0.8666667 -0.5000000), wk = 0.0000000 + k( 496) = ( -0.1666667 0.8333333 -0.5000000), wk = 0.0000000 + k( 497) = ( -0.2000000 0.8000000 -0.5000000), wk = 0.0000000 + k( 498) = ( -0.2333333 0.7666667 -0.5000000), wk = 0.0000000 + k( 499) = ( -0.2666667 0.7333333 -0.5000000), wk = 0.0000000 + k( 500) = ( -0.3000000 0.7000000 -0.5000000), wk = 0.0000000 + k( 501) = ( -0.3333333 0.6666667 -0.5000000), wk = 0.0000000 + k( 502) = ( -0.3666667 0.6333333 -0.5000000), wk = 0.0000000 + k( 503) = ( -0.4000000 0.6000000 -0.5000000), wk = 0.0000000 + k( 504) = ( -0.4333333 0.5666667 -0.5000000), wk = 0.0000000 + k( 505) = ( -0.4666667 0.5333333 -0.5000000), wk = 0.0000000 + k( 506) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 + k( 507) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 508) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0000000 + k( 509) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0000000 + k( 510) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0000000 + k( 511) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0000000 + k( 512) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000 + k( 513) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0000000 + k( 514) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0000000 + k( 515) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0000000 + k( 516) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0000000 + k( 517) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 + k( 518) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0000000 + k( 519) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0000000 + k( 520) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0000000 + k( 521) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0000000 + k( 522) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 + k( 523) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0000000 + k( 524) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0000000 + k( 525) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0000000 + k( 526) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0000000 + k( 527) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 + k( 528) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0000000 + k( 529) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0000000 + k( 530) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0000000 + k( 531) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0000000 + k( 532) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 + k( 533) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0000000 + k( 534) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0000000 + k( 535) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0000000 + k( 536) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0000000 + k( 537) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 538) = ( 0.0000000 0.5500000 0.0000000), wk = 0.0000000 + k( 539) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0000000 + k( 540) = ( 0.0000000 0.6500000 0.0000000), wk = 0.0000000 + k( 541) = ( 0.0000000 0.7000000 0.0000000), wk = 0.0000000 + k( 542) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0000000 + k( 543) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0000000 + k( 544) = ( 0.0000000 0.8500000 0.0000000), wk = 0.0000000 + k( 545) = ( 0.0000000 0.9000000 0.0000000), wk = 0.0000000 + k( 546) = ( 0.0000000 0.9500000 0.0000000), wk = 0.0000000 + k( 547) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 548) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 549) = ( 0.9666667 0.9666667 0.0000000), wk = 0.0000000 + k( 550) = ( 0.9333333 0.9333333 0.0000000), wk = 0.0000000 + k( 551) = ( 0.9000000 0.9000000 0.0000000), wk = 0.0000000 + k( 552) = ( 0.8666667 0.8666667 0.0000000), wk = 0.0000000 + k( 553) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0000000 + k( 554) = ( 0.8000000 0.8000000 0.0000000), wk = 0.0000000 + k( 555) = ( 0.7666667 0.7666667 0.0000000), wk = 0.0000000 + k( 556) = ( 0.7333333 0.7333333 0.0000000), wk = 0.0000000 + k( 557) = ( 0.7000000 0.7000000 0.0000000), wk = 0.0000000 + k( 558) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0000000 + k( 559) = ( 0.6333333 0.6333333 0.0000000), wk = 0.0000000 + k( 560) = ( 0.6000000 0.6000000 0.0000000), wk = 0.0000000 + k( 561) = ( 0.5666667 0.5666667 0.0000000), wk = 0.0000000 + k( 562) = ( 0.5333333 0.5333333 0.0000000), wk = 0.0000000 + k( 563) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 564) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0000000 + k( 565) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0000000 + k( 566) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0000000 + k( 567) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0000000 + k( 568) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0000000 + k( 569) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0000000 + k( 570) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0000000 + k( 571) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0000000 + k( 572) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0000000 + k( 573) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0000000 + k( 574) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0000000 + k( 575) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0000000 + k( 576) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0000000 + k( 577) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0000000 + k( 578) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 + + cryst. coord. + k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 + k( 2) = ( 0.2500000 0.2500000 -0.2500000), wk = 1.5000000 + k( 3) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0000000 + k( 4) = ( 0.5000000 0.9750000 0.5000000), wk = 0.0000000 + k( 5) = ( 0.5000000 0.9500000 0.5000000), wk = 0.0000000 + k( 6) = ( 0.5000000 0.9250000 0.5000000), wk = 0.0000000 + k( 7) = ( 0.5000000 0.9000000 0.5000000), wk = 0.0000000 + k( 8) = ( 0.5000000 0.8750000 0.5000000), wk = 0.0000000 + k( 9) = ( 0.5000000 0.8500000 0.5000000), wk = 0.0000000 + k( 10) = ( 0.5000000 0.8250000 0.5000000), wk = 0.0000000 + k( 11) = ( 0.5000000 0.8000000 0.5000000), wk = 0.0000000 + k( 12) = ( 0.5000000 0.7750000 0.5000000), wk = 0.0000000 + k( 13) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000 + k( 14) = ( 0.5000000 0.7250000 0.5000000), wk = 0.0000000 + k( 15) = ( 0.5000000 0.7000000 0.5000000), wk = 0.0000000 + k( 16) = ( 0.5000000 0.6750000 0.5000000), wk = 0.0000000 + k( 17) = ( 0.5000000 0.6500000 0.5000000), wk = 0.0000000 + k( 18) = ( 0.5000000 0.6250000 0.5000000), wk = 0.0000000 + k( 19) = ( 0.5000000 0.6000000 0.5000000), wk = 0.0000000 + k( 20) = ( 0.5000000 0.5750000 0.5000000), wk = 0.0000000 + k( 21) = ( 0.5000000 0.5500000 0.5000000), wk = 0.0000000 + k( 22) = ( 0.5000000 0.5250000 0.5000000), wk = 0.0000000 + k( 23) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 24) = ( 0.5000000 0.5250000 0.5250000), wk = 0.0000000 + k( 25) = ( 0.5000000 0.5500000 0.5500000), wk = 0.0000000 + k( 26) = ( 0.5000000 0.5750000 0.5750000), wk = 0.0000000 + k( 27) = ( 0.5000000 0.6000000 0.6000000), wk = 0.0000000 + k( 28) = ( 0.5000000 0.6250000 0.6250000), wk = 0.0000000 + k( 29) = ( 0.5000000 0.6500000 0.6500000), wk = 0.0000000 + k( 30) = ( 0.5000000 0.6750000 0.6750000), wk = 0.0000000 + k( 31) = ( 0.5000000 0.7000000 0.7000000), wk = 0.0000000 + k( 32) = ( 0.5000000 0.7250000 0.7250000), wk = 0.0000000 + k( 33) = ( 0.5000000 0.7500000 0.7500000), wk = 0.0000000 + k( 34) = ( 0.5000000 0.7750000 0.7750000), wk = 0.0000000 + k( 35) = ( 0.5000000 0.8000000 0.8000000), wk = 0.0000000 + k( 36) = ( 0.5000000 0.8250000 0.8250000), wk = 0.0000000 + k( 37) = ( 0.5000000 0.8500000 0.8500000), wk = 0.0000000 + k( 38) = ( 0.5000000 0.8750000 0.8750000), wk = 0.0000000 + k( 39) = ( 0.5000000 0.9000000 0.9000000), wk = 0.0000000 + k( 40) = ( 0.5000000 0.9250000 0.9250000), wk = 0.0000000 + k( 41) = ( 0.5000000 0.9500000 0.9500000), wk = 0.0000000 + k( 42) = ( 0.5000000 0.9750000 0.9750000), wk = 0.0000000 + k( 43) = ( 0.5000000 1.0000000 1.0000000), wk = 0.0000000 + k( 44) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 + k( 45) = ( 0.0166667 0.9833333 0.5000000), wk = 0.0000000 + k( 46) = ( 0.0333333 0.9666667 0.5000000), wk = 0.0000000 + k( 47) = ( 0.0500000 0.9500000 0.5000000), wk = 0.0000000 + k( 48) = ( 0.0666667 0.9333333 0.5000000), wk = 0.0000000 + k( 49) = ( 0.0833333 0.9166667 0.5000000), wk = 0.0000000 + k( 50) = ( 0.1000000 0.9000000 0.5000000), wk = 0.0000000 + k( 51) = ( 0.1166667 0.8833333 0.5000000), wk = 0.0000000 + k( 52) = ( 0.1333333 0.8666667 0.5000000), wk = 0.0000000 + k( 53) = ( 0.1500000 0.8500000 0.5000000), wk = 0.0000000 + k( 54) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0000000 + k( 55) = ( 0.1833333 0.8166667 0.5000000), wk = 0.0000000 + k( 56) = ( 0.2000000 0.8000000 0.5000000), wk = 0.0000000 + k( 57) = ( 0.2166667 0.7833333 0.5000000), wk = 0.0000000 + k( 58) = ( 0.2333333 0.7666667 0.5000000), wk = 0.0000000 + k( 59) = ( 0.2500000 0.7500000 0.5000000), wk = 0.0000000 + k( 60) = ( 0.2666667 0.7333333 0.5000000), wk = 0.0000000 + k( 61) = ( 0.2833333 0.7166667 0.5000000), wk = 0.0000000 + k( 62) = ( 0.3000000 0.7000000 0.5000000), wk = 0.0000000 + k( 63) = ( 0.3166667 0.6833333 0.5000000), wk = 0.0000000 + k( 64) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0000000 + k( 65) = ( 0.3500000 0.6500000 0.5000000), wk = 0.0000000 + k( 66) = ( 0.3666667 0.6333333 0.5000000), wk = 0.0000000 + k( 67) = ( 0.3833333 0.6166667 0.5000000), wk = 0.0000000 + k( 68) = ( 0.4000000 0.6000000 0.5000000), wk = 0.0000000 + k( 69) = ( 0.4166667 0.5833333 0.5000000), wk = 0.0000000 + k( 70) = ( 0.4333333 0.5666667 0.5000000), wk = 0.0000000 + k( 71) = ( 0.4500000 0.5500000 0.5000000), wk = 0.0000000 + k( 72) = ( 0.4666667 0.5333333 0.5000000), wk = 0.0000000 + k( 73) = ( 0.4833333 0.5166667 0.5000000), wk = 0.0000000 + k( 74) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 75) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0000000 + k( 76) = ( 0.5000000 0.9750000 0.0000000), wk = 0.0000000 + k( 77) = ( 0.5000000 0.9500000 0.0000000), wk = 0.0000000 + k( 78) = ( 0.5000000 0.9250000 0.0000000), wk = 0.0000000 + k( 79) = ( 0.5000000 0.9000000 0.0000000), wk = 0.0000000 + k( 80) = ( 0.5000000 0.8750000 0.0000000), wk = 0.0000000 + k( 81) = ( 0.5000000 0.8500000 0.0000000), wk = 0.0000000 + k( 82) = ( 0.5000000 0.8250000 0.0000000), wk = 0.0000000 + k( 83) = ( 0.5000000 0.8000000 0.0000000), wk = 0.0000000 + k( 84) = ( 0.5000000 0.7750000 0.0000000), wk = 0.0000000 + k( 85) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0000000 + k( 86) = ( 0.5000000 0.7250000 0.0000000), wk = 0.0000000 + k( 87) = ( 0.5000000 0.7000000 0.0000000), wk = 0.0000000 + k( 88) = ( 0.5000000 0.6750000 0.0000000), wk = 0.0000000 + k( 89) = ( 0.5000000 0.6500000 0.0000000), wk = 0.0000000 + k( 90) = ( 0.5000000 0.6250000 0.0000000), wk = 0.0000000 + k( 91) = ( 0.5000000 0.6000000 0.0000000), wk = 0.0000000 + k( 92) = ( 0.5000000 0.5750000 0.0000000), wk = 0.0000000 + k( 93) = ( 0.5000000 0.5500000 0.0000000), wk = 0.0000000 + k( 94) = ( 0.5000000 0.5250000 0.0000000), wk = 0.0000000 + k( 95) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 96) = ( 0.5000000 0.5250000 0.0250000), wk = 0.0000000 + k( 97) = ( 0.5000000 0.5500000 0.0500000), wk = 0.0000000 + k( 98) = ( 0.5000000 0.5750000 0.0750000), wk = 0.0000000 + k( 99) = ( 0.5000000 0.6000000 0.1000000), wk = 0.0000000 + k( 100) = ( 0.5000000 0.6250000 0.1250000), wk = 0.0000000 + k( 101) = ( 0.5000000 0.6500000 0.1500000), wk = 0.0000000 + k( 102) = ( 0.5000000 0.6750000 0.1750000), wk = 0.0000000 + k( 103) = ( 0.5000000 0.7000000 0.2000000), wk = 0.0000000 + k( 104) = ( 0.5000000 0.7250000 0.2250000), wk = 0.0000000 + k( 105) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0000000 + k( 106) = ( 0.5000000 0.7750000 0.2750000), wk = 0.0000000 + k( 107) = ( 0.5000000 0.8000000 0.3000000), wk = 0.0000000 + k( 108) = ( 0.5000000 0.8250000 0.3250000), wk = 0.0000000 + k( 109) = ( 0.5000000 0.8500000 0.3500000), wk = 0.0000000 + k( 110) = ( 0.5000000 0.8750000 0.3750000), wk = 0.0000000 + k( 111) = ( 0.5000000 0.9000000 0.4000000), wk = 0.0000000 + k( 112) = ( 0.5000000 0.9250000 0.4250000), wk = 0.0000000 + k( 113) = ( 0.5000000 0.9500000 0.4500000), wk = 0.0000000 + k( 114) = ( 0.5000000 0.9750000 0.4750000), wk = 0.0000000 + k( 115) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0000000 + k( 116) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 117) = ( 0.0166667 0.9833333 0.0000000), wk = 0.0000000 + k( 118) = ( 0.0333333 0.9666667 0.0000000), wk = 0.0000000 + k( 119) = ( 0.0500000 0.9500000 0.0000000), wk = 0.0000000 + k( 120) = ( 0.0666667 0.9333333 0.0000000), wk = 0.0000000 + k( 121) = ( 0.0833333 0.9166667 0.0000000), wk = 0.0000000 + k( 122) = ( 0.1000000 0.9000000 0.0000000), wk = 0.0000000 + k( 123) = ( 0.1166667 0.8833333 0.0000000), wk = 0.0000000 + k( 124) = ( 0.1333333 0.8666667 0.0000000), wk = 0.0000000 + k( 125) = ( 0.1500000 0.8500000 0.0000000), wk = 0.0000000 + k( 126) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0000000 + k( 127) = ( 0.1833333 0.8166667 0.0000000), wk = 0.0000000 + k( 128) = ( 0.2000000 0.8000000 0.0000000), wk = 0.0000000 + k( 129) = ( 0.2166667 0.7833333 0.0000000), wk = 0.0000000 + k( 130) = ( 0.2333333 0.7666667 0.0000000), wk = 0.0000000 + k( 131) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0000000 + k( 132) = ( 0.2666667 0.7333333 0.0000000), wk = 0.0000000 + k( 133) = ( 0.2833333 0.7166667 0.0000000), wk = 0.0000000 + k( 134) = ( 0.3000000 0.7000000 0.0000000), wk = 0.0000000 + k( 135) = ( 0.3166667 0.6833333 0.0000000), wk = 0.0000000 + k( 136) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0000000 + k( 137) = ( 0.3500000 0.6500000 0.0000000), wk = 0.0000000 + k( 138) = ( 0.3666667 0.6333333 0.0000000), wk = 0.0000000 + k( 139) = ( 0.3833333 0.6166667 0.0000000), wk = 0.0000000 + k( 140) = ( 0.4000000 0.6000000 0.0000000), wk = 0.0000000 + k( 141) = ( 0.4166667 0.5833333 0.0000000), wk = 0.0000000 + k( 142) = ( 0.4333333 0.5666667 0.0000000), wk = 0.0000000 + k( 143) = ( 0.4500000 0.5500000 0.0000000), wk = 0.0000000 + k( 144) = ( 0.4666667 0.5333333 0.0000000), wk = 0.0000000 + k( 145) = ( 0.4833333 0.5166667 0.0000000), wk = 0.0000000 + k( 146) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 148) = ( 0.5000000 0.4750000 0.5000000), wk = 0.0000000 + k( 149) = ( 0.5000000 0.4500000 0.5000000), wk = 0.0000000 + k( 150) = ( 0.5000000 0.4250000 0.5000000), wk = 0.0000000 + k( 151) = ( 0.5000000 0.4000000 0.5000000), wk = 0.0000000 + k( 152) = ( 0.5000000 0.3750000 0.5000000), wk = 0.0000000 + k( 153) = ( 0.5000000 0.3500000 0.5000000), wk = 0.0000000 + k( 154) = ( 0.5000000 0.3250000 0.5000000), wk = 0.0000000 + k( 155) = ( 0.5000000 0.3000000 0.5000000), wk = 0.0000000 + k( 156) = ( 0.5000000 0.2750000 0.5000000), wk = 0.0000000 + k( 157) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 + k( 158) = ( 0.5000000 0.2250000 0.5000000), wk = 0.0000000 + k( 159) = ( 0.5000000 0.2000000 0.5000000), wk = 0.0000000 + k( 160) = ( 0.5000000 0.1750000 0.5000000), wk = 0.0000000 + k( 161) = ( 0.5000000 0.1500000 0.5000000), wk = 0.0000000 + k( 162) = ( 0.5000000 0.1250000 0.5000000), wk = 0.0000000 + k( 163) = ( 0.5000000 0.1000000 0.5000000), wk = 0.0000000 + k( 164) = ( 0.5000000 0.0750000 0.5000000), wk = 0.0000000 + k( 165) = ( 0.5000000 0.0500000 0.5000000), wk = 0.0000000 + k( 166) = ( 0.5000000 0.0250000 0.5000000), wk = 0.0000000 + k( 167) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 + k( 168) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0000000 + k( 169) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0000000 + k( 170) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0000000 + k( 171) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0000000 + k( 172) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0000000 + k( 173) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0000000 + k( 174) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0000000 + k( 175) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0000000 + k( 176) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0000000 + k( 177) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 + k( 178) = ( 0.5000000 0.2750000 0.7750000), wk = 0.0000000 + k( 179) = ( 0.5000000 0.3000000 0.8000000), wk = 0.0000000 + k( 180) = ( 0.5000000 0.3250000 0.8250000), wk = 0.0000000 + k( 181) = ( 0.5000000 0.3500000 0.8500000), wk = 0.0000000 + k( 182) = ( 0.5000000 0.3750000 0.8750000), wk = 0.0000000 + k( 183) = ( 0.5000000 0.4000000 0.9000000), wk = 0.0000000 + k( 184) = ( 0.5000000 0.4250000 0.9250000), wk = 0.0000000 + k( 185) = ( 0.5000000 0.4500000 0.9500000), wk = 0.0000000 + k( 186) = ( 0.5000000 0.4750000 0.9750000), wk = 0.0000000 + k( 187) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 + k( 188) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 + k( 189) = ( 0.0166667 0.4833333 0.5000000), wk = 0.0000000 + k( 190) = ( 0.0333333 0.4666667 0.5000000), wk = 0.0000000 + k( 191) = ( 0.0500000 0.4500000 0.5000000), wk = 0.0000000 + k( 192) = ( 0.0666667 0.4333333 0.5000000), wk = 0.0000000 + k( 193) = ( 0.0833333 0.4166667 0.5000000), wk = 0.0000000 + k( 194) = ( 0.1000000 0.4000000 0.5000000), wk = 0.0000000 + k( 195) = ( 0.1166667 0.3833333 0.5000000), wk = 0.0000000 + k( 196) = ( 0.1333333 0.3666667 0.5000000), wk = 0.0000000 + k( 197) = ( 0.1500000 0.3500000 0.5000000), wk = 0.0000000 + k( 198) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0000000 + k( 199) = ( 0.1833333 0.3166667 0.5000000), wk = 0.0000000 + k( 200) = ( 0.2000000 0.3000000 0.5000000), wk = 0.0000000 + k( 201) = ( 0.2166667 0.2833333 0.5000000), wk = 0.0000000 + k( 202) = ( 0.2333333 0.2666667 0.5000000), wk = 0.0000000 + k( 203) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0000000 + k( 204) = ( 0.2666667 0.2333333 0.5000000), wk = 0.0000000 + k( 205) = ( 0.2833333 0.2166667 0.5000000), wk = 0.0000000 + k( 206) = ( 0.3000000 0.2000000 0.5000000), wk = 0.0000000 + k( 207) = ( 0.3166667 0.1833333 0.5000000), wk = 0.0000000 + k( 208) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0000000 + k( 209) = ( 0.3500000 0.1500000 0.5000000), wk = 0.0000000 + k( 210) = ( 0.3666667 0.1333333 0.5000000), wk = 0.0000000 + k( 211) = ( 0.3833333 0.1166667 0.5000000), wk = 0.0000000 + k( 212) = ( 0.4000000 0.1000000 0.5000000), wk = 0.0000000 + k( 213) = ( 0.4166667 0.0833333 0.5000000), wk = 0.0000000 + k( 214) = ( 0.4333333 0.0666667 0.5000000), wk = 0.0000000 + k( 215) = ( 0.4500000 0.0500000 0.5000000), wk = 0.0000000 + k( 216) = ( 0.4666667 0.0333333 0.5000000), wk = 0.0000000 + k( 217) = ( 0.4833333 0.0166667 0.5000000), wk = 0.0000000 + k( 218) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 + k( 219) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 220) = ( 0.5000000 0.4750000 0.0000000), wk = 0.0000000 + k( 221) = ( 0.5000000 0.4500000 0.0000000), wk = 0.0000000 + k( 222) = ( 0.5000000 0.4250000 0.0000000), wk = 0.0000000 + k( 223) = ( 0.5000000 0.4000000 0.0000000), wk = 0.0000000 + k( 224) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0000000 + k( 225) = ( 0.5000000 0.3500000 0.0000000), wk = 0.0000000 + k( 226) = ( 0.5000000 0.3250000 0.0000000), wk = 0.0000000 + k( 227) = ( 0.5000000 0.3000000 0.0000000), wk = 0.0000000 + k( 228) = ( 0.5000000 0.2750000 0.0000000), wk = 0.0000000 + k( 229) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000 + k( 230) = ( 0.5000000 0.2250000 0.0000000), wk = 0.0000000 + k( 231) = ( 0.5000000 0.2000000 0.0000000), wk = 0.0000000 + k( 232) = ( 0.5000000 0.1750000 0.0000000), wk = 0.0000000 + k( 233) = ( 0.5000000 0.1500000 0.0000000), wk = 0.0000000 + k( 234) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0000000 + k( 235) = ( 0.5000000 0.1000000 0.0000000), wk = 0.0000000 + k( 236) = ( 0.5000000 0.0750000 0.0000000), wk = 0.0000000 + k( 237) = ( 0.5000000 0.0500000 0.0000000), wk = 0.0000000 + k( 238) = ( 0.5000000 0.0250000 0.0000000), wk = 0.0000000 + k( 239) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 + k( 240) = ( 0.5000000 0.0250000 0.0250000), wk = 0.0000000 + k( 241) = ( 0.5000000 0.0500000 0.0500000), wk = 0.0000000 + k( 242) = ( 0.5000000 0.0750000 0.0750000), wk = 0.0000000 + k( 243) = ( 0.5000000 0.1000000 0.1000000), wk = 0.0000000 + k( 244) = ( 0.5000000 0.1250000 0.1250000), wk = 0.0000000 + k( 245) = ( 0.5000000 0.1500000 0.1500000), wk = 0.0000000 + k( 246) = ( 0.5000000 0.1750000 0.1750000), wk = 0.0000000 + k( 247) = ( 0.5000000 0.2000000 0.2000000), wk = 0.0000000 + k( 248) = ( 0.5000000 0.2250000 0.2250000), wk = 0.0000000 + k( 249) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 + k( 250) = ( 0.5000000 0.2750000 0.2750000), wk = 0.0000000 + k( 251) = ( 0.5000000 0.3000000 0.3000000), wk = 0.0000000 + k( 252) = ( 0.5000000 0.3250000 0.3250000), wk = 0.0000000 + k( 253) = ( 0.5000000 0.3500000 0.3500000), wk = 0.0000000 + k( 254) = ( 0.5000000 0.3750000 0.3750000), wk = 0.0000000 + k( 255) = ( 0.5000000 0.4000000 0.4000000), wk = 0.0000000 + k( 256) = ( 0.5000000 0.4250000 0.4250000), wk = 0.0000000 + k( 257) = ( 0.5000000 0.4500000 0.4500000), wk = 0.0000000 + k( 258) = ( 0.5000000 0.4750000 0.4750000), wk = 0.0000000 + k( 259) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 261) = ( 0.0166667 0.4833333 0.0000000), wk = 0.0000000 + k( 262) = ( 0.0333333 0.4666667 0.0000000), wk = 0.0000000 + k( 263) = ( 0.0500000 0.4500000 0.0000000), wk = 0.0000000 + k( 264) = ( 0.0666667 0.4333333 0.0000000), wk = 0.0000000 + k( 265) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0000000 + k( 266) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0000000 + k( 267) = ( 0.1166667 0.3833333 0.0000000), wk = 0.0000000 + k( 268) = ( 0.1333333 0.3666667 0.0000000), wk = 0.0000000 + k( 269) = ( 0.1500000 0.3500000 0.0000000), wk = 0.0000000 + k( 270) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0000000 + k( 271) = ( 0.1833333 0.3166667 0.0000000), wk = 0.0000000 + k( 272) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0000000 + k( 273) = ( 0.2166667 0.2833333 0.0000000), wk = 0.0000000 + k( 274) = ( 0.2333333 0.2666667 0.0000000), wk = 0.0000000 + k( 275) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000 + k( 276) = ( 0.2666667 0.2333333 0.0000000), wk = 0.0000000 + k( 277) = ( 0.2833333 0.2166667 0.0000000), wk = 0.0000000 + k( 278) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0000000 + k( 279) = ( 0.3166667 0.1833333 0.0000000), wk = 0.0000000 + k( 280) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0000000 + k( 281) = ( 0.3500000 0.1500000 0.0000000), wk = 0.0000000 + k( 282) = ( 0.3666667 0.1333333 0.0000000), wk = 0.0000000 + k( 283) = ( 0.3833333 0.1166667 0.0000000), wk = 0.0000000 + k( 284) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0000000 + k( 285) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0000000 + k( 286) = ( 0.4333333 0.0666667 0.0000000), wk = 0.0000000 + k( 287) = ( 0.4500000 0.0500000 0.0000000), wk = 0.0000000 + k( 288) = ( 0.4666667 0.0333333 0.0000000), wk = 0.0000000 + k( 289) = ( 0.4833333 0.0166667 0.0000000), wk = 0.0000000 + k( 290) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 + k( 291) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 + k( 292) = ( 0.0000000 0.9750000 0.5000000), wk = 0.0000000 + k( 293) = ( 0.0000000 0.9500000 0.5000000), wk = 0.0000000 + k( 294) = ( 0.0000000 0.9250000 0.5000000), wk = 0.0000000 + k( 295) = ( 0.0000000 0.9000000 0.5000000), wk = 0.0000000 + k( 296) = ( 0.0000000 0.8750000 0.5000000), wk = 0.0000000 + k( 297) = ( 0.0000000 0.8500000 0.5000000), wk = 0.0000000 + k( 298) = ( 0.0000000 0.8250000 0.5000000), wk = 0.0000000 + k( 299) = ( 0.0000000 0.8000000 0.5000000), wk = 0.0000000 + k( 300) = ( 0.0000000 0.7750000 0.5000000), wk = 0.0000000 + k( 301) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0000000 + k( 302) = ( 0.0000000 0.7250000 0.5000000), wk = 0.0000000 + k( 303) = ( 0.0000000 0.7000000 0.5000000), wk = 0.0000000 + k( 304) = ( 0.0000000 0.6750000 0.5000000), wk = 0.0000000 + k( 305) = ( 0.0000000 0.6500000 0.5000000), wk = 0.0000000 + k( 306) = ( 0.0000000 0.6250000 0.5000000), wk = 0.0000000 + k( 307) = ( 0.0000000 0.6000000 0.5000000), wk = 0.0000000 + k( 308) = ( 0.0000000 0.5750000 0.5000000), wk = 0.0000000 + k( 309) = ( 0.0000000 0.5500000 0.5000000), wk = 0.0000000 + k( 310) = ( 0.0000000 0.5250000 0.5000000), wk = 0.0000000 + k( 311) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 + k( 312) = ( 0.0000000 0.5250000 0.5250000), wk = 0.0000000 + k( 313) = ( 0.0000000 0.5500000 0.5500000), wk = 0.0000000 + k( 314) = ( 0.0000000 0.5750000 0.5750000), wk = 0.0000000 + k( 315) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0000000 + k( 316) = ( 0.0000000 0.6250000 0.6250000), wk = 0.0000000 + k( 317) = ( 0.0000000 0.6500000 0.6500000), wk = 0.0000000 + k( 318) = ( 0.0000000 0.6750000 0.6750000), wk = 0.0000000 + k( 319) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0000000 + k( 320) = ( 0.0000000 0.7250000 0.7250000), wk = 0.0000000 + k( 321) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0000000 + k( 322) = ( 0.0000000 0.7750000 0.7750000), wk = 0.0000000 + k( 323) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0000000 + k( 324) = ( 0.0000000 0.8250000 0.8250000), wk = 0.0000000 + k( 325) = ( 0.0000000 0.8500000 0.8500000), wk = 0.0000000 + k( 326) = ( 0.0000000 0.8750000 0.8750000), wk = 0.0000000 + k( 327) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0000000 + k( 328) = ( 0.0000000 0.9250000 0.9250000), wk = 0.0000000 + k( 329) = ( 0.0000000 0.9500000 0.9500000), wk = 0.0000000 + k( 330) = ( 0.0000000 0.9750000 0.9750000), wk = 0.0000000 + k( 331) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000 + k( 332) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0000000 + k( 333) = ( -0.4833333 0.9833333 0.5000000), wk = 0.0000000 + k( 334) = ( -0.4666667 0.9666667 0.5000000), wk = 0.0000000 + k( 335) = ( -0.4500000 0.9500000 0.5000000), wk = 0.0000000 + k( 336) = ( -0.4333333 0.9333333 0.5000000), wk = 0.0000000 + k( 337) = ( -0.4166667 0.9166667 0.5000000), wk = 0.0000000 + k( 338) = ( -0.4000000 0.9000000 0.5000000), wk = 0.0000000 + k( 339) = ( -0.3833333 0.8833333 0.5000000), wk = 0.0000000 + k( 340) = ( -0.3666667 0.8666667 0.5000000), wk = 0.0000000 + k( 341) = ( -0.3500000 0.8500000 0.5000000), wk = 0.0000000 + k( 342) = ( -0.3333333 0.8333333 0.5000000), wk = 0.0000000 + k( 343) = ( -0.3166667 0.8166667 0.5000000), wk = 0.0000000 + k( 344) = ( -0.3000000 0.8000000 0.5000000), wk = 0.0000000 + k( 345) = ( -0.2833333 0.7833333 0.5000000), wk = 0.0000000 + k( 346) = ( -0.2666667 0.7666667 0.5000000), wk = 0.0000000 + k( 347) = ( -0.2500000 0.7500000 0.5000000), wk = 0.0000000 + k( 348) = ( -0.2333333 0.7333333 0.5000000), wk = 0.0000000 + k( 349) = ( -0.2166667 0.7166667 0.5000000), wk = 0.0000000 + k( 350) = ( -0.2000000 0.7000000 0.5000000), wk = 0.0000000 + k( 351) = ( -0.1833333 0.6833333 0.5000000), wk = 0.0000000 + k( 352) = ( -0.1666667 0.6666667 0.5000000), wk = 0.0000000 + k( 353) = ( -0.1500000 0.6500000 0.5000000), wk = 0.0000000 + k( 354) = ( -0.1333333 0.6333333 0.5000000), wk = 0.0000000 + k( 355) = ( -0.1166667 0.6166667 0.5000000), wk = 0.0000000 + k( 356) = ( -0.1000000 0.6000000 0.5000000), wk = 0.0000000 + k( 357) = ( -0.0833333 0.5833333 0.5000000), wk = 0.0000000 + k( 358) = ( -0.0666667 0.5666667 0.5000000), wk = 0.0000000 + k( 359) = ( -0.0500000 0.5500000 0.5000000), wk = 0.0000000 + k( 360) = ( -0.0333333 0.5333333 0.5000000), wk = 0.0000000 + k( 361) = ( -0.0166667 0.5166667 0.5000000), wk = 0.0000000 + k( 362) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 + k( 363) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 + k( 364) = ( 0.0000000 0.9750000 0.0000000), wk = 0.0000000 + k( 365) = ( 0.0000000 0.9500000 0.0000000), wk = 0.0000000 + k( 366) = ( 0.0000000 0.9250000 0.0000000), wk = 0.0000000 + k( 367) = ( 0.0000000 0.9000000 0.0000000), wk = 0.0000000 + k( 368) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0000000 + k( 369) = ( 0.0000000 0.8500000 0.0000000), wk = 0.0000000 + k( 370) = ( 0.0000000 0.8250000 0.0000000), wk = 0.0000000 + k( 371) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0000000 + k( 372) = ( 0.0000000 0.7750000 0.0000000), wk = 0.0000000 + k( 373) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0000000 + k( 374) = ( 0.0000000 0.7250000 0.0000000), wk = 0.0000000 + k( 375) = ( 0.0000000 0.7000000 0.0000000), wk = 0.0000000 + k( 376) = ( 0.0000000 0.6750000 0.0000000), wk = 0.0000000 + k( 377) = ( 0.0000000 0.6500000 0.0000000), wk = 0.0000000 + k( 378) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0000000 + k( 379) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0000000 + k( 380) = ( 0.0000000 0.5750000 0.0000000), wk = 0.0000000 + k( 381) = ( 0.0000000 0.5500000 0.0000000), wk = 0.0000000 + k( 382) = ( 0.0000000 0.5250000 0.0000000), wk = 0.0000000 + k( 383) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 384) = ( 0.0000000 0.5250000 0.0250000), wk = 0.0000000 + k( 385) = ( 0.0000000 0.5500000 0.0500000), wk = 0.0000000 + k( 386) = ( 0.0000000 0.5750000 0.0750000), wk = 0.0000000 + k( 387) = ( 0.0000000 0.6000000 0.1000000), wk = 0.0000000 + k( 388) = ( 0.0000000 0.6250000 0.1250000), wk = 0.0000000 + k( 389) = ( 0.0000000 0.6500000 0.1500000), wk = 0.0000000 + k( 390) = ( 0.0000000 0.6750000 0.1750000), wk = 0.0000000 + k( 391) = ( 0.0000000 0.7000000 0.2000000), wk = 0.0000000 + k( 392) = ( 0.0000000 0.7250000 0.2250000), wk = 0.0000000 + k( 393) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0000000 + k( 394) = ( 0.0000000 0.7750000 0.2750000), wk = 0.0000000 + k( 395) = ( 0.0000000 0.8000000 0.3000000), wk = 0.0000000 + k( 396) = ( 0.0000000 0.8250000 0.3250000), wk = 0.0000000 + k( 397) = ( 0.0000000 0.8500000 0.3500000), wk = 0.0000000 + k( 398) = ( 0.0000000 0.8750000 0.3750000), wk = 0.0000000 + k( 399) = ( 0.0000000 0.9000000 0.4000000), wk = 0.0000000 + k( 400) = ( 0.0000000 0.9250000 0.4250000), wk = 0.0000000 + k( 401) = ( 0.0000000 0.9500000 0.4500000), wk = 0.0000000 + k( 402) = ( 0.0000000 0.9750000 0.4750000), wk = 0.0000000 + k( 403) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 + k( 404) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0000000 + k( 405) = ( -0.4833333 0.9833333 0.0000000), wk = 0.0000000 + k( 406) = ( -0.4666667 0.9666667 0.0000000), wk = 0.0000000 + k( 407) = ( -0.4500000 0.9500000 0.0000000), wk = 0.0000000 + k( 408) = ( -0.4333333 0.9333333 0.0000000), wk = 0.0000000 + k( 409) = ( -0.4166667 0.9166667 0.0000000), wk = 0.0000000 + k( 410) = ( -0.4000000 0.9000000 0.0000000), wk = 0.0000000 + k( 411) = ( -0.3833333 0.8833333 0.0000000), wk = 0.0000000 + k( 412) = ( -0.3666667 0.8666667 0.0000000), wk = 0.0000000 + k( 413) = ( -0.3500000 0.8500000 0.0000000), wk = 0.0000000 + k( 414) = ( -0.3333333 0.8333333 0.0000000), wk = 0.0000000 + k( 415) = ( -0.3166667 0.8166667 0.0000000), wk = 0.0000000 + k( 416) = ( -0.3000000 0.8000000 0.0000000), wk = 0.0000000 + k( 417) = ( -0.2833333 0.7833333 0.0000000), wk = 0.0000000 + k( 418) = ( -0.2666667 0.7666667 0.0000000), wk = 0.0000000 + k( 419) = ( -0.2500000 0.7500000 0.0000000), wk = 0.0000000 + k( 420) = ( -0.2333333 0.7333333 0.0000000), wk = 0.0000000 + k( 421) = ( -0.2166667 0.7166667 0.0000000), wk = 0.0000000 + k( 422) = ( -0.2000000 0.7000000 0.0000000), wk = 0.0000000 + k( 423) = ( -0.1833333 0.6833333 0.0000000), wk = 0.0000000 + k( 424) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0000000 + k( 425) = ( -0.1500000 0.6500000 0.0000000), wk = 0.0000000 + k( 426) = ( -0.1333333 0.6333333 0.0000000), wk = 0.0000000 + k( 427) = ( -0.1166667 0.6166667 0.0000000), wk = 0.0000000 + k( 428) = ( -0.1000000 0.6000000 0.0000000), wk = 0.0000000 + k( 429) = ( -0.0833333 0.5833333 0.0000000), wk = 0.0000000 + k( 430) = ( -0.0666667 0.5666667 0.0000000), wk = 0.0000000 + k( 431) = ( -0.0500000 0.5500000 0.0000000), wk = 0.0000000 + k( 432) = ( -0.0333333 0.5333333 0.0000000), wk = 0.0000000 + k( 433) = ( -0.0166667 0.5166667 0.0000000), wk = 0.0000000 + k( 434) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 435) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 + k( 436) = ( 0.0000000 0.4750000 0.5000000), wk = 0.0000000 + k( 437) = ( 0.0000000 0.4500000 0.5000000), wk = 0.0000000 + k( 438) = ( 0.0000000 0.4250000 0.5000000), wk = 0.0000000 + k( 439) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0000000 + k( 440) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0000000 + k( 441) = ( 0.0000000 0.3500000 0.5000000), wk = 0.0000000 + k( 442) = ( 0.0000000 0.3250000 0.5000000), wk = 0.0000000 + k( 443) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0000000 + k( 444) = ( 0.0000000 0.2750000 0.5000000), wk = 0.0000000 + k( 445) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0000000 + k( 446) = ( 0.0000000 0.2250000 0.5000000), wk = 0.0000000 + k( 447) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0000000 + k( 448) = ( 0.0000000 0.1750000 0.5000000), wk = 0.0000000 + k( 449) = ( 0.0000000 0.1500000 0.5000000), wk = 0.0000000 + k( 450) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0000000 + k( 451) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0000000 + k( 452) = ( 0.0000000 0.0750000 0.5000000), wk = 0.0000000 + k( 453) = ( 0.0000000 0.0500000 0.5000000), wk = 0.0000000 + k( 454) = ( 0.0000000 0.0250000 0.5000000), wk = 0.0000000 + k( 455) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 + k( 456) = ( 0.0000000 0.0250000 0.5250000), wk = 0.0000000 + k( 457) = ( 0.0000000 0.0500000 0.5500000), wk = 0.0000000 + k( 458) = ( 0.0000000 0.0750000 0.5750000), wk = 0.0000000 + k( 459) = ( 0.0000000 0.1000000 0.6000000), wk = 0.0000000 + k( 460) = ( 0.0000000 0.1250000 0.6250000), wk = 0.0000000 + k( 461) = ( 0.0000000 0.1500000 0.6500000), wk = 0.0000000 + k( 462) = ( 0.0000000 0.1750000 0.6750000), wk = 0.0000000 + k( 463) = ( 0.0000000 0.2000000 0.7000000), wk = 0.0000000 + k( 464) = ( 0.0000000 0.2250000 0.7250000), wk = 0.0000000 + k( 465) = ( 0.0000000 0.2500000 0.7500000), wk = 0.0000000 + k( 466) = ( 0.0000000 0.2750000 0.7750000), wk = 0.0000000 + k( 467) = ( 0.0000000 0.3000000 0.8000000), wk = 0.0000000 + k( 468) = ( 0.0000000 0.3250000 0.8250000), wk = 0.0000000 + k( 469) = ( 0.0000000 0.3500000 0.8500000), wk = 0.0000000 + k( 470) = ( 0.0000000 0.3750000 0.8750000), wk = 0.0000000 + k( 471) = ( 0.0000000 0.4000000 0.9000000), wk = 0.0000000 + k( 472) = ( 0.0000000 0.4250000 0.9250000), wk = 0.0000000 + k( 473) = ( 0.0000000 0.4500000 0.9500000), wk = 0.0000000 + k( 474) = ( 0.0000000 0.4750000 0.9750000), wk = 0.0000000 + k( 475) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0000000 + k( 476) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 + k( 477) = ( -0.4833333 0.4833333 0.5000000), wk = 0.0000000 + k( 478) = ( -0.4666667 0.4666667 0.5000000), wk = 0.0000000 + k( 479) = ( -0.4500000 0.4500000 0.5000000), wk = 0.0000000 + k( 480) = ( -0.4333333 0.4333333 0.5000000), wk = 0.0000000 + k( 481) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0000000 + k( 482) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0000000 + k( 483) = ( -0.3833333 0.3833333 0.5000000), wk = 0.0000000 + k( 484) = ( -0.3666667 0.3666667 0.5000000), wk = 0.0000000 + k( 485) = ( -0.3500000 0.3500000 0.5000000), wk = 0.0000000 + k( 486) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0000000 + k( 487) = ( -0.3166667 0.3166667 0.5000000), wk = 0.0000000 + k( 488) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0000000 + k( 489) = ( -0.2833333 0.2833333 0.5000000), wk = 0.0000000 + k( 490) = ( -0.2666667 0.2666667 0.5000000), wk = 0.0000000 + k( 491) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0000000 + k( 492) = ( -0.2333333 0.2333333 0.5000000), wk = 0.0000000 + k( 493) = ( -0.2166667 0.2166667 0.5000000), wk = 0.0000000 + k( 494) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0000000 + k( 495) = ( -0.1833333 0.1833333 0.5000000), wk = 0.0000000 + k( 496) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0000000 + k( 497) = ( -0.1500000 0.1500000 0.5000000), wk = 0.0000000 + k( 498) = ( -0.1333333 0.1333333 0.5000000), wk = 0.0000000 + k( 499) = ( -0.1166667 0.1166667 0.5000000), wk = 0.0000000 + k( 500) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0000000 + k( 501) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0000000 + k( 502) = ( -0.0666667 0.0666667 0.5000000), wk = 0.0000000 + k( 503) = ( -0.0500000 0.0500000 0.5000000), wk = 0.0000000 + k( 504) = ( -0.0333333 0.0333333 0.5000000), wk = 0.0000000 + k( 505) = ( -0.0166667 0.0166667 0.5000000), wk = 0.0000000 + k( 506) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 + k( 507) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 + k( 508) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0000000 + k( 509) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0000000 + k( 510) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0000000 + k( 511) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0000000 + k( 512) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0000000 + k( 513) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0000000 + k( 514) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0000000 + k( 515) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0000000 + k( 516) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0000000 + k( 517) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 + k( 518) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0000000 + k( 519) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0000000 + k( 520) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0000000 + k( 521) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0000000 + k( 522) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0000000 + k( 523) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0000000 + k( 524) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0000000 + k( 525) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0000000 + k( 526) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0000000 + k( 527) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 + k( 528) = ( 0.0000000 0.0250000 0.0250000), wk = 0.0000000 + k( 529) = ( 0.0000000 0.0500000 0.0500000), wk = 0.0000000 + k( 530) = ( 0.0000000 0.0750000 0.0750000), wk = 0.0000000 + k( 531) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0000000 + k( 532) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0000000 + k( 533) = ( 0.0000000 0.1500000 0.1500000), wk = 0.0000000 + k( 534) = ( 0.0000000 0.1750000 0.1750000), wk = 0.0000000 + k( 535) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0000000 + k( 536) = ( 0.0000000 0.2250000 0.2250000), wk = 0.0000000 + k( 537) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0000000 + k( 538) = ( 0.0000000 0.2750000 0.2750000), wk = 0.0000000 + k( 539) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0000000 + k( 540) = ( 0.0000000 0.3250000 0.3250000), wk = 0.0000000 + k( 541) = ( 0.0000000 0.3500000 0.3500000), wk = 0.0000000 + k( 542) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0000000 + k( 543) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0000000 + k( 544) = ( 0.0000000 0.4250000 0.4250000), wk = 0.0000000 + k( 545) = ( 0.0000000 0.4500000 0.4500000), wk = 0.0000000 + k( 546) = ( 0.0000000 0.4750000 0.4750000), wk = 0.0000000 + k( 547) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 + k( 548) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0000000 + k( 549) = ( -0.4833333 0.4833333 0.0000000), wk = 0.0000000 + k( 550) = ( -0.4666667 0.4666667 0.0000000), wk = 0.0000000 + k( 551) = ( -0.4500000 0.4500000 0.0000000), wk = 0.0000000 + k( 552) = ( -0.4333333 0.4333333 0.0000000), wk = 0.0000000 + k( 553) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0000000 + k( 554) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0000000 + k( 555) = ( -0.3833333 0.3833333 0.0000000), wk = 0.0000000 + k( 556) = ( -0.3666667 0.3666667 0.0000000), wk = 0.0000000 + k( 557) = ( -0.3500000 0.3500000 0.0000000), wk = 0.0000000 + k( 558) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0000000 + k( 559) = ( -0.3166667 0.3166667 0.0000000), wk = 0.0000000 + k( 560) = ( -0.3000000 0.3000000 0.0000000), wk = 0.0000000 + k( 561) = ( -0.2833333 0.2833333 0.0000000), wk = 0.0000000 + k( 562) = ( -0.2666667 0.2666667 0.0000000), wk = 0.0000000 + k( 563) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000 + k( 564) = ( -0.2333333 0.2333333 0.0000000), wk = 0.0000000 + k( 565) = ( -0.2166667 0.2166667 0.0000000), wk = 0.0000000 + k( 566) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0000000 + k( 567) = ( -0.1833333 0.1833333 0.0000000), wk = 0.0000000 + k( 568) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0000000 + k( 569) = ( -0.1500000 0.1500000 0.0000000), wk = 0.0000000 + k( 570) = ( -0.1333333 0.1333333 0.0000000), wk = 0.0000000 + k( 571) = ( -0.1166667 0.1166667 0.0000000), wk = 0.0000000 + k( 572) = ( -0.1000000 0.1000000 0.0000000), wk = 0.0000000 + k( 573) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0000000 + k( 574) = ( -0.0666667 0.0666667 0.0000000), wk = 0.0000000 + k( 575) = ( -0.0500000 0.0500000 0.0000000), wk = 0.0000000 + k( 576) = ( -0.0333333 0.0333333 0.0000000), wk = 0.0000000 + k( 577) = ( -0.0166667 0.0166667 0.0000000), wk = 0.0000000 + k( 578) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 + + Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 6.01 MB + + Dynamical RAM for EXX: 98.39 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.01 MB + + Dynamical RAM for qrad: 0.08 MB + + Dynamical RAM for rho,v,vnew: 0.08 MB + + Dynamical RAM for rhoin: 0.03 MB + + Dynamical RAM for rho*nmix: 0.17 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 104.90 MB + + Estimated max dynamical RAM per process > 104.96 MB + + Estimated total dynamical RAM > 419.82 MB + + Initial potential from superposition of free atoms + + starting charge 7.99901, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 1.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.31E-04, avg # of iterations = 2.7 + + total cpu time spent up to now is 5.6 secs + + total energy = -15.85342563 Ry + estimated scf accuracy < 0.07146877 Ry + + iteration # 2 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.93E-04, avg # of iterations = 1.2 + + total cpu time spent up to now is 7.0 secs + + total energy = -15.85690987 Ry + estimated scf accuracy < 0.00257570 Ry + + iteration # 3 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.22E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 9.0 secs + + total energy = -15.85703144 Ry + estimated scf accuracy < 0.00006769 Ry + + iteration # 4 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 8.46E-07, avg # of iterations = 3.9 + + total cpu time spent up to now is 11.1 secs + + total energy = -15.85703666 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 5 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.72E-09, avg # of iterations = 7.5 + + total cpu time spent up to now is 14.3 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9380 2.3477 5.5076 5.5076 8.4185 9.8467 9.8467 13.2967 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -3.3702 -0.7260 4.9709 5.0416 8.0163 9.6802 9.7355 14.2057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -3.3407 -0.7100 4.7352 4.9868 8.2247 9.6390 9.8595 14.3190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -3.2922 -0.6847 4.4107 4.8954 8.4845 9.5802 10.0828 14.4572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -3.2251 -0.6528 4.0459 4.7687 8.7369 9.5230 10.4187 14.5359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -3.1353 -0.6148 3.6719 4.6097 8.9630 9.4818 10.8635 14.4681 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -3.0301 -0.5782 3.3067 4.4210 9.1611 9.4659 11.3878 14.2017 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -2.9046 -0.5464 2.9665 4.2087 9.3476 9.4812 11.9753 13.7433 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -2.7626 -0.5291 2.6665 3.9784 9.5303 9.5347 12.6049 13.3059 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -2.6039 -0.5372 2.4193 3.7363 9.6107 9.7277 12.8860 13.2576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -2.4285 -0.5814 2.2389 3.4892 9.7261 9.9307 12.4971 12.9055 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -2.2397 -0.6703 2.1335 3.2429 9.8708 10.1434 12.1260 12.5605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -2.0372 -0.8031 2.1040 3.0040 10.0445 10.3665 11.7900 12.2302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + -1.8263 -0.9750 2.1446 2.7774 10.2409 10.5772 11.4974 11.9098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + -1.6078 -1.1732 2.2436 2.5702 10.4519 10.7152 11.3171 11.6208 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + -1.3893 -1.3893 2.3885 2.3885 10.6436 10.6436 11.3819 11.3819 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + -1.6078 -1.1732 2.2436 2.5702 10.4519 10.7152 11.3171 11.6208 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + -1.8263 -0.9750 2.1446 2.7774 10.2409 10.5772 11.4974 11.9098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -2.0372 -0.8031 2.1040 3.0040 10.0445 10.3665 11.7900 12.2302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -2.2397 -0.6703 2.1335 3.2429 9.8708 10.1434 12.1260 12.5605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -2.4285 -0.5814 2.2389 3.4892 9.7261 9.9307 12.4971 12.9055 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -2.6039 -0.5372 2.4193 3.7363 9.6107 9.7277 12.8860 13.2576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -2.7626 -0.5291 2.6665 3.9784 9.5303 9.5347 12.6049 13.3059 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -2.9046 -0.5464 2.9665 4.2087 9.3476 9.4812 11.9753 13.7433 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -3.0301 -0.5782 3.3067 4.4210 9.1611 9.4659 11.3878 14.2017 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -3.1353 -0.6148 3.6719 4.6097 8.9630 9.4818 10.8635 14.4681 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -3.2251 -0.6528 4.0459 4.7687 8.7369 9.5230 10.4187 14.5359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -3.2922 -0.6847 4.4107 4.8954 8.4845 9.5802 10.0828 14.4572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -3.3407 -0.7100 4.7352 4.9868 8.2247 9.6390 9.8595 14.3190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -3.3702 -0.7260 4.9709 5.0416 8.0163 9.6802 9.7355 14.2057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + -1.5525 -1.5525 3.3563 3.3563 7.1372 7.1372 16.3572 16.3572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + -1.5414 -1.5414 3.2657 3.2657 7.3110 7.3110 16.0244 16.0244 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + -1.5241 -1.5241 3.1342 3.1342 7.5813 7.5813 15.4949 15.4949 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + -1.5014 -1.5014 2.9825 2.9825 7.9294 7.9294 14.8829 14.8829 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + -1.4751 -1.4751 2.8277 2.8277 8.3399 8.3399 14.2395 14.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + -1.4494 -1.4494 2.6833 2.6833 8.7948 8.7948 13.5859 13.5859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + -1.4248 -1.4248 2.5607 2.5607 9.2880 9.2880 12.9406 12.9406 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + -1.4046 -1.4046 2.4674 2.4674 9.8065 9.8065 12.3142 12.3142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + -1.3917 -1.3917 2.4091 2.4091 10.3227 10.3227 11.7316 11.7316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + -1.3893 -1.3893 2.3885 2.3885 10.6436 10.6436 11.3819 11.3819 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + -1.3917 -1.3917 2.4091 2.4091 10.3227 10.3227 11.7316 11.7316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + -1.4046 -1.4046 2.4674 2.4674 9.8065 9.8065 12.3142 12.3142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + -1.4248 -1.4248 2.5607 2.5607 9.2880 9.2880 12.9406 12.9406 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + -1.4494 -1.4494 2.6833 2.6833 8.7948 8.7948 13.5859 13.5859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + -1.4751 -1.4751 2.8277 2.8277 8.3399 8.3399 14.2395 14.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + -1.5014 -1.5014 2.9825 2.9825 7.9294 7.9294 14.8829 14.8829 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + -1.5241 -1.5241 3.1342 3.1342 7.5813 7.5813 15.4949 15.4949 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + -1.5414 -1.5414 3.2657 3.2657 7.3110 7.3110 16.0244 16.0244 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + -1.5525 -1.5525 3.3563 3.3563 7.1372 7.1372 16.3572 16.3572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -5.7445 6.2816 6.2816 6.2816 8.8881 8.8881 8.8881 9.8098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -5.7346 6.1815 6.2388 6.2772 8.8983 8.9094 8.9385 9.8741 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -5.7060 5.9158 6.1155 6.2637 8.9287 8.9693 9.0451 10.0733 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -5.6569 5.5527 5.9261 6.2404 8.9794 9.0614 9.1466 10.3970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -5.5885 5.1396 5.6861 6.2062 9.0504 9.1775 9.2270 10.7979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -5.5008 4.7050 5.4104 6.1596 9.1416 9.2926 9.3125 11.2152 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -5.3943 4.2638 5.1114 6.0994 9.2529 9.3471 9.4629 11.5855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -5.2696 3.8245 4.7993 6.0247 9.3838 9.3938 9.6270 11.8525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -5.1260 3.3926 4.4812 5.9336 9.4219 9.5352 9.8077 11.9921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -4.9637 2.9747 4.1634 5.8268 9.4319 9.7065 10.0060 12.0436 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -4.7865 2.5689 3.8496 5.7032 9.4115 9.8933 10.2164 12.0577 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -4.5915 2.1805 3.5466 5.5669 9.3573 10.1038 10.4459 12.0804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -4.3818 1.8084 3.2574 5.4215 9.2686 10.3350 10.6917 12.1360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -4.1585 1.4514 2.9835 5.2638 9.1448 10.5829 10.9494 12.2285 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -3.9225 1.1145 2.7291 5.1000 8.9947 10.8507 11.2258 12.3621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -3.4264 0.4967 2.2924 4.7652 8.6472 11.4434 11.8277 12.7401 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -3.1689 0.2175 2.1177 4.6000 8.4647 11.7676 12.1459 12.9751 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -2.9165 -0.0421 1.9776 4.4389 8.2837 12.1074 12.4522 13.2326 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -2.6712 -0.2850 1.8778 4.2847 8.1069 12.4639 12.6045 13.4110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -2.4398 -0.5039 1.8258 4.1391 7.9408 12.1970 12.8383 13.4654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -2.2297 -0.7043 1.8260 4.0030 7.7824 11.5337 13.2262 13.8007 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -2.0469 -0.8823 1.8846 3.8789 7.6400 10.8504 13.6295 14.2022 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + -1.8969 -1.0399 2.0020 3.7671 7.5115 10.1757 14.0442 14.6311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + -1.7782 -1.1766 2.1755 3.6690 7.3984 9.5275 14.4703 15.0993 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + -1.6947 -1.2949 2.3950 3.5839 7.2988 8.9115 14.8925 15.4186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + -1.6353 -1.3875 2.6475 3.5148 7.2205 8.3475 15.3162 15.7289 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + -1.5964 -1.4615 2.9096 3.4599 7.1577 7.8507 15.7218 16.0094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + -1.5726 -1.5140 3.1494 3.4206 7.1131 7.4462 16.0849 16.2419 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + -1.5602 -1.5457 3.3239 3.3968 7.0860 7.1742 16.3532 16.3999 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + -1.5525 -1.5525 3.3563 3.3563 7.1372 7.1372 16.3572 16.3572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -1.5414 -1.5414 3.2657 3.2657 7.3110 7.3110 16.0244 16.0244 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + -1.5241 -1.5241 3.1342 3.1342 7.5813 7.5813 15.4949 15.4949 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + -1.5014 -1.5014 2.9825 2.9825 7.9294 7.9294 14.8829 14.8829 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + -1.4751 -1.4751 2.8277 2.8277 8.3399 8.3399 14.2395 14.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + -1.4494 -1.4494 2.6833 2.6833 8.7948 8.7948 13.5859 13.5859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + -1.4248 -1.4248 2.5607 2.5607 9.2880 9.2880 12.9406 12.9406 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + -1.4046 -1.4046 2.4674 2.4674 9.8065 9.8065 12.3142 12.3142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + -1.3917 -1.3917 2.4091 2.4091 10.3227 10.3227 11.7316 11.7316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + -1.3893 -1.3893 2.3885 2.3885 10.6436 10.6436 11.3819 11.3819 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + -1.3917 -1.3917 2.4091 2.4091 10.3227 10.3227 11.7316 11.7316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + -1.4046 -1.4046 2.4674 2.4674 9.8065 9.8065 12.3142 12.3142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + -1.4248 -1.4248 2.5607 2.5607 9.2880 9.2880 12.9406 12.9406 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + -1.4494 -1.4494 2.6833 2.6833 8.7948 8.7948 13.5859 13.5859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + -1.4751 -1.4751 2.8277 2.8277 8.3399 8.3399 14.2395 14.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + -1.5014 -1.5014 2.9825 2.9825 7.9294 7.9294 14.8829 14.8829 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + -1.5241 -1.5241 3.1342 3.1342 7.5813 7.5813 15.4949 15.4949 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -1.5414 -1.5414 3.2657 3.2657 7.3110 7.3110 16.0244 16.0244 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -1.5525 -1.5525 3.3563 3.3563 7.1372 7.1372 16.3572 16.3572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + -1.8119 -1.2915 3.3778 3.3796 7.0501 7.1707 16.2785 16.3357 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -2.0558 -1.0208 3.3433 3.3573 7.0914 7.3273 15.8024 16.0913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -2.2861 -0.7483 3.2863 3.3318 7.1985 7.5407 15.1836 15.8072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -2.5013 -0.4798 3.2109 3.3147 7.3653 7.8013 14.5116 15.5075 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -2.7007 -0.2223 3.1232 3.3185 7.5838 8.1068 13.8239 15.1962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -2.8835 0.0140 3.0287 3.3541 7.8463 8.4495 13.1370 14.8718 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -3.0477 0.2241 2.9336 3.4327 8.1467 8.8263 12.4625 14.5365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -3.1937 0.3986 2.8415 3.5607 8.4780 9.2319 11.8082 14.1868 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -3.3211 0.5353 2.7559 3.7393 8.8342 9.6600 11.1847 13.8201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -3.4299 0.6357 2.6801 3.9615 9.2140 10.0994 10.6107 13.4383 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -3.5179 0.7062 2.6168 4.2134 9.6130 10.0206 10.6276 13.0458 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -3.5881 0.7508 2.5650 4.4707 9.5556 10.0228 11.1094 12.6344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -3.6380 0.7774 2.5278 4.7043 9.1737 10.4395 11.6197 12.2171 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -3.6679 0.7916 2.5051 4.8712 8.9174 10.8528 11.8044 12.1370 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -3.6679 0.7916 2.5051 4.8712 8.9174 10.8528 11.8044 12.1370 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -3.6380 0.7774 2.5278 4.7043 9.1737 10.4395 11.6197 12.2171 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -3.5881 0.7508 2.5650 4.4707 9.5556 10.0228 11.1094 12.6344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -3.5179 0.7062 2.6168 4.2134 9.6130 10.0206 10.6276 13.0458 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -3.4299 0.6357 2.6801 3.9615 9.2140 10.0994 10.6107 13.4383 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -3.3211 0.5353 2.7559 3.7393 8.8342 9.6600 11.1847 13.8201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -3.1937 0.3986 2.8415 3.5607 8.4780 9.2319 11.8082 14.1868 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -3.0477 0.2241 2.9336 3.4327 8.1467 8.8263 12.4625 14.5365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -2.8835 0.0140 3.0287 3.3541 7.8463 8.4495 13.1370 14.8718 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -2.7007 -0.2223 3.1232 3.3185 7.5838 8.1068 13.8239 15.1962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -2.5013 -0.4798 3.2109 3.3147 7.3653 7.8013 14.5116 15.5075 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -2.2861 -0.7483 3.2863 3.3318 7.1985 7.5407 15.1836 15.8072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -2.0558 -1.0208 3.3433 3.3573 7.0914 7.3273 15.8024 16.0913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + -1.8119 -1.2915 3.3778 3.3796 7.0501 7.1707 16.2785 16.3357 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -3.4055 -0.6885 5.0406 5.0501 7.9667 9.6877 9.7208 14.1831 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -3.4769 -0.5647 4.9857 5.0214 8.0647 9.6637 9.7926 14.2291 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -3.5845 -0.3742 4.9033 4.9771 8.2014 9.6337 9.9110 14.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -3.7104 -0.1292 4.8041 4.9191 8.3624 9.6129 10.0661 13.9690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -3.8450 0.1562 4.6969 4.8522 8.5142 9.6262 10.2548 13.4202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -3.9790 0.4720 4.5888 4.7804 8.6143 9.7118 10.4688 12.7916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -4.1089 0.8076 4.4883 4.7074 8.6340 9.8902 10.7033 12.1658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -4.2303 1.1565 4.4001 4.6362 8.5839 10.1443 10.9491 11.5777 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -4.3385 1.5053 4.3294 4.5701 8.4759 10.4254 11.0633 11.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -4.4326 1.8437 4.2813 4.5113 8.3229 10.4495 10.9050 11.4373 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -4.5110 2.1545 4.2599 4.4600 8.1304 10.1198 11.1949 11.6540 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -4.5728 2.4200 4.2703 4.4194 7.9118 9.8457 11.5206 11.8427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -4.6179 2.6210 4.3052 4.3896 7.6991 9.6613 11.8153 11.9872 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -4.6447 2.7431 4.3468 4.3715 7.5411 9.5576 12.0299 12.0794 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -4.6537 2.7837 4.3655 4.3655 7.4820 9.5244 12.1110 12.1110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -4.6447 2.7431 4.3468 4.3715 7.5411 9.5576 12.0299 12.0794 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -4.6179 2.6210 4.3052 4.3896 7.6991 9.6613 11.8153 11.9872 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -4.5728 2.4200 4.2703 4.4194 7.9118 9.8457 11.5206 11.8427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -4.5110 2.1545 4.2599 4.4600 8.1304 10.1198 11.1949 11.6540 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -4.4326 1.8437 4.2813 4.5113 8.3229 10.4495 10.9050 11.4373 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -4.3385 1.5053 4.3294 4.5701 8.4759 10.4254 11.0633 11.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -4.2303 1.1565 4.4001 4.6362 8.5839 10.1443 10.9491 11.5777 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -4.1089 0.8076 4.4883 4.7074 8.6340 9.8902 10.7033 12.1658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -3.9790 0.4720 4.5888 4.7804 8.6143 9.7118 10.4688 12.7916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -3.8450 0.1562 4.6969 4.8522 8.5142 9.6262 10.2548 13.4202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -3.7104 -0.1292 4.8041 4.9191 8.3624 9.6129 10.0661 13.9690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -3.5845 -0.3742 4.9033 4.9771 8.2014 9.6337 9.9110 14.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -3.4769 -0.5647 4.9857 5.0214 8.0647 9.6637 9.7926 14.2291 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -3.4055 -0.6885 5.0406 5.0501 7.9667 9.6877 9.7208 14.1831 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -1.9405 -1.1589 3.3989 3.3989 7.0005 7.1830 16.2395 16.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -2.3104 -0.7495 3.4291 3.4291 6.9529 7.3196 15.8202 15.8202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -2.6647 -0.3270 3.4796 3.4796 6.9371 7.4863 15.3596 15.3596 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -3.0030 0.1019 3.5494 3.5494 6.9440 7.6857 14.8862 14.8862 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -3.3230 0.5386 3.6390 3.6390 6.9812 7.9179 14.4140 14.4140 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -3.6262 0.9802 3.7470 3.7470 7.0371 8.1814 13.9410 13.9410 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -3.9133 1.4261 3.8744 3.8744 7.1163 8.4741 13.4717 13.4717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -4.1789 1.8798 4.0211 4.0211 7.2187 8.7990 13.0151 13.0151 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -4.4276 2.3317 4.1846 4.1846 7.3411 9.1509 12.5595 12.5595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -4.6537 2.7837 4.3655 4.3655 7.4820 9.5244 12.1110 12.1110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -4.8593 3.2340 4.5621 4.5621 7.6388 9.9095 11.6705 11.6705 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -5.0451 3.6805 4.7729 4.7729 7.8080 10.2840 11.2379 11.2379 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -5.2079 4.1258 4.9964 4.9964 7.9867 10.6148 10.8258 10.8258 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -5.3502 4.5563 5.2283 5.2283 8.1688 10.4227 10.4227 10.8167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -5.4704 4.9727 5.4641 5.4641 8.3510 10.0403 10.0403 10.8002 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -5.5694 5.3641 5.6972 5.6972 8.5197 9.6868 9.6868 10.6040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -5.6466 5.7172 5.9160 5.9160 8.6682 9.3739 9.3739 10.3307 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -5.7018 6.0095 6.1028 6.1028 8.7856 9.1195 9.1195 10.0683 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -5.7334 6.2100 6.2341 6.2341 8.8619 8.9492 8.9492 9.8792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -5.7445 6.2816 6.2816 6.2816 8.8881 8.8881 8.8881 9.8098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + -1.8119 -1.2915 3.3778 3.3796 7.0501 7.1707 16.2785 16.3357 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -2.0558 -1.0208 3.3433 3.3573 7.0914 7.3273 15.8024 16.0913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -2.2861 -0.7483 3.2863 3.3318 7.1985 7.5407 15.1836 15.8072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -2.5013 -0.4798 3.2109 3.3147 7.3653 7.8013 14.5116 15.5075 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -2.7007 -0.2223 3.1232 3.3185 7.5838 8.1068 13.8239 15.1962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -2.8835 0.0140 3.0287 3.3541 7.8463 8.4495 13.1370 14.8718 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -3.0477 0.2241 2.9336 3.4327 8.1467 8.8263 12.4625 14.5365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -3.1937 0.3986 2.8415 3.5607 8.4780 9.2319 11.8082 14.1868 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -3.3211 0.5353 2.7559 3.7393 8.8342 9.6600 11.1847 13.8201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -3.4299 0.6357 2.6801 3.9615 9.2140 10.0994 10.6107 13.4383 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -3.5179 0.7062 2.6168 4.2134 9.6130 10.0206 10.6276 13.0458 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -3.5881 0.7508 2.5650 4.4707 9.5556 10.0228 11.1094 12.6344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -3.6380 0.7774 2.5278 4.7043 9.1737 10.4395 11.6197 12.2171 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -3.6679 0.7916 2.5051 4.8712 8.9174 10.8528 11.8044 12.1370 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -3.6679 0.7916 2.5051 4.8712 8.9174 10.8528 11.8044 12.1370 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -3.6380 0.7774 2.5278 4.7043 9.1737 10.4395 11.6197 12.2171 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -3.5881 0.7508 2.5650 4.4707 9.5556 10.0228 11.1094 12.6344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -3.5179 0.7062 2.6168 4.2134 9.6130 10.0206 10.6276 13.0458 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -3.4299 0.6357 2.6801 3.9615 9.2140 10.0994 10.6107 13.4383 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -3.3211 0.5353 2.7559 3.7393 8.8342 9.6600 11.1847 13.8201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -3.1937 0.3986 2.8415 3.5607 8.4780 9.2319 11.8082 14.1868 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -3.0477 0.2241 2.9336 3.4327 8.1467 8.8263 12.4625 14.5365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -2.8835 0.0140 3.0287 3.3541 7.8463 8.4495 13.1370 14.8718 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -2.7007 -0.2223 3.1232 3.3185 7.5838 8.1068 13.8239 15.1962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -2.5013 -0.4798 3.2109 3.3147 7.3653 7.8013 14.5116 15.5075 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -2.2861 -0.7483 3.2863 3.3318 7.1985 7.5407 15.1836 15.8072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -2.0558 -1.0208 3.3433 3.3573 7.0914 7.3273 15.8024 16.0913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + -1.8119 -1.2915 3.3778 3.3796 7.0501 7.1707 16.2785 16.3357 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -5.7445 6.2816 6.2816 6.2816 8.8881 8.8881 8.8881 9.8098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -5.7366 6.1851 6.2671 6.2671 8.9092 8.9092 8.9144 9.8645 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -5.7117 5.9282 6.2254 6.2254 8.9570 8.9701 8.9701 10.0374 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -5.6715 5.5659 6.1600 6.1600 8.9654 9.0641 9.0641 10.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -5.6138 5.1444 6.0789 6.0789 8.9321 9.1833 9.1833 10.6938 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -5.5398 4.6913 5.9870 5.9870 8.8694 9.3173 9.3173 11.1084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -5.4498 4.2228 5.8893 5.8893 8.7891 9.4552 9.4552 11.5454 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -5.3444 3.7487 5.7897 5.7897 8.7017 9.5855 9.5855 11.9914 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -5.2226 3.2765 5.6917 5.6917 8.6109 9.6998 9.6998 12.4369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -5.0878 2.8087 5.5971 5.5971 8.5137 9.7881 9.7881 12.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -4.9380 2.3477 5.5076 5.5076 8.4185 9.8467 9.8467 13.2967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -4.7765 1.8998 5.4262 5.4262 8.3341 9.8781 9.8781 13.6893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -4.6021 1.4696 5.3509 5.3509 8.2553 9.8827 9.8827 14.0159 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -4.4180 1.0578 5.2837 5.2837 8.1841 9.8678 9.8678 14.2273 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -4.2271 0.6682 5.2249 5.2249 8.1213 9.8406 9.8406 14.3072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -4.0343 0.3054 5.1748 5.1748 8.0648 9.8070 9.8070 14.3030 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -3.8431 -0.0231 5.1339 5.1339 8.0208 9.7736 9.7736 14.2677 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -3.6676 -0.3075 5.1010 5.1010 7.9859 9.7402 9.7402 14.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -3.5171 -0.5316 5.0784 5.0784 7.9613 9.7167 9.7167 14.1934 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -3.4163 -0.6796 5.0646 5.0646 7.9396 9.7017 9.7017 14.1710 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -3.4055 -0.6885 5.0406 5.0501 7.9667 9.6877 9.7208 14.1831 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -3.4769 -0.5647 4.9857 5.0214 8.0647 9.6637 9.7926 14.2291 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -3.5845 -0.3742 4.9033 4.9771 8.2014 9.6337 9.9110 14.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -3.7104 -0.1292 4.8041 4.9191 8.3624 9.6129 10.0661 13.9690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -3.8450 0.1562 4.6969 4.8522 8.5142 9.6262 10.2548 13.4202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -3.9790 0.4720 4.5888 4.7804 8.6143 9.7118 10.4688 12.7916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -4.1089 0.8076 4.4883 4.7074 8.6340 9.8902 10.7033 12.1658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -4.2303 1.1565 4.4001 4.6362 8.5839 10.1443 10.9491 11.5777 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -4.3385 1.5053 4.3294 4.5701 8.4759 10.4254 11.0633 11.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -4.4326 1.8437 4.2813 4.5113 8.3229 10.4495 10.9050 11.4373 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -4.5110 2.1545 4.2599 4.4600 8.1304 10.1198 11.1949 11.6540 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -4.5728 2.4200 4.2703 4.4194 7.9118 9.8457 11.5206 11.8427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -4.6179 2.6210 4.3052 4.3896 7.6991 9.6613 11.8153 11.9872 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -4.6447 2.7431 4.3468 4.3715 7.5411 9.5576 12.0299 12.0794 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -4.6537 2.7837 4.3655 4.3655 7.4820 9.5244 12.1110 12.1110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -4.6447 2.7431 4.3468 4.3715 7.5411 9.5576 12.0299 12.0794 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -4.6179 2.6210 4.3052 4.3896 7.6991 9.6613 11.8153 11.9872 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -4.5728 2.4200 4.2703 4.4194 7.9118 9.8457 11.5206 11.8427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -4.5110 2.1545 4.2599 4.4600 8.1304 10.1198 11.1949 11.6540 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -4.4326 1.8437 4.2813 4.5113 8.3229 10.4495 10.9050 11.4373 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -4.3385 1.5053 4.3294 4.5701 8.4759 10.4254 11.0633 11.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -4.2303 1.1565 4.4001 4.6362 8.5839 10.1443 10.9491 11.5777 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -4.1089 0.8076 4.4883 4.7074 8.6340 9.8902 10.7033 12.1658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -3.9790 0.4720 4.5888 4.7804 8.6143 9.7118 10.4688 12.7916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -3.8450 0.1562 4.6969 4.8522 8.5142 9.6262 10.2548 13.4202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -3.7104 -0.1292 4.8041 4.9191 8.3624 9.6129 10.0661 13.9690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -3.5845 -0.3742 4.9033 4.9771 8.2014 9.6337 9.9110 14.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -3.4769 -0.5647 4.9857 5.0214 8.0647 9.6637 9.7926 14.2291 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -3.4055 -0.6885 5.0406 5.0501 7.9667 9.6877 9.7208 14.1831 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + -1.7480 -1.3576 3.3544 3.3959 7.0591 7.1624 16.3351 16.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -1.9308 -1.1543 3.2586 3.4167 7.0781 7.3394 16.0228 16.0891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -2.1037 -0.9495 3.1204 3.4514 7.1203 7.6057 15.6032 15.6982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -2.2657 -0.7481 2.9631 3.4998 7.1828 7.9434 15.1367 15.2369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -2.4168 -0.5587 2.8084 3.5608 7.2613 8.3364 14.6455 14.7355 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -2.5559 -0.3878 2.6778 3.6353 7.3571 8.7748 14.1595 14.2165 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -2.6833 -0.2497 2.5901 3.7211 7.4705 9.2515 13.6726 13.6871 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -2.7984 -0.1552 2.5625 3.8189 7.5975 9.7573 13.1579 13.1970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -2.9017 -0.1115 2.6059 3.9272 7.7379 10.2871 12.6339 12.7360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -2.9951 -0.1186 2.7212 4.0446 7.8895 10.8324 12.1231 12.2921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -3.0752 -0.1654 2.9003 4.1698 8.0486 11.3319 11.6863 11.8714 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -3.1444 -0.2375 3.1299 4.3005 8.2102 11.0832 11.4736 12.0344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -3.2034 -0.3248 3.3970 4.4340 8.3658 10.6365 11.1049 12.6164 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -3.2541 -0.4155 3.6893 4.5670 8.4981 10.2246 10.7692 13.2052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -3.2946 -0.5032 3.9919 4.6948 8.5693 9.8860 10.4658 13.7669 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -3.3271 -0.5809 4.2946 4.8127 8.5312 9.6813 10.2042 14.2054 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -3.3503 -0.6443 4.5806 4.9143 8.3706 9.6239 9.9905 14.3452 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -3.3668 -0.6922 4.8258 4.9922 8.1620 9.6463 9.8286 14.2785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -3.3768 -0.7215 4.9971 5.0426 7.9971 9.6811 9.7300 14.1958 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -3.6718 0.7272 2.5824 4.9358 8.8287 11.0648 11.3437 12.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -3.6539 0.5531 2.8034 4.9441 8.8319 10.8850 10.9934 13.1058 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -3.6268 0.3313 3.1047 4.9573 8.8306 10.6202 10.6638 13.5402 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -3.5890 0.0979 3.4474 4.9749 8.8101 10.2753 10.4391 13.9651 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -3.5441 -0.1257 3.8071 4.9948 8.7426 9.9953 10.2296 14.3127 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -3.4986 -0.3278 4.1642 5.0133 8.5991 9.8117 10.0439 14.4646 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -3.4533 -0.4965 4.4996 5.0317 8.3927 9.7256 9.8953 14.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -3.4142 -0.6238 4.7862 5.0469 8.1721 9.6993 9.7860 14.2946 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -3.3890 -0.7041 4.9864 5.0566 7.9987 9.6952 9.7191 14.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -3.3702 -0.7260 4.9709 5.0416 8.0163 9.6802 9.7355 14.2057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -3.3407 -0.7100 4.7352 4.9868 8.2247 9.6390 9.8595 14.3190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -3.2922 -0.6847 4.4107 4.8954 8.4845 9.5802 10.0828 14.4572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -3.2251 -0.6528 4.0459 4.7687 8.7369 9.5230 10.4187 14.5359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -3.1353 -0.6148 3.6719 4.6097 8.9630 9.4818 10.8635 14.4681 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -3.0301 -0.5782 3.3067 4.4210 9.1611 9.4659 11.3878 14.2017 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -2.9046 -0.5464 2.9665 4.2087 9.3476 9.4812 11.9753 13.7433 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -2.7626 -0.5291 2.6665 3.9784 9.5303 9.5347 12.6049 13.3059 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -2.6039 -0.5372 2.4193 3.7363 9.6107 9.7277 12.8860 13.2576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -2.4285 -0.5814 2.2389 3.4892 9.7261 9.9307 12.4971 12.9055 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -2.2397 -0.6703 2.1335 3.2429 9.8708 10.1434 12.1260 12.5605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -2.0372 -0.8031 2.1040 3.0040 10.0445 10.3665 11.7900 12.2302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + -1.8263 -0.9750 2.1446 2.7774 10.2409 10.5772 11.4974 11.9098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + -1.6078 -1.1732 2.2436 2.5702 10.4519 10.7152 11.3171 11.6208 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + -1.3893 -1.3893 2.3885 2.3885 10.6436 10.6436 11.3819 11.3819 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + -1.6078 -1.1732 2.2436 2.5702 10.4519 10.7152 11.3171 11.6208 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + -1.8263 -0.9750 2.1446 2.7774 10.2409 10.5772 11.4974 11.9098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -2.0372 -0.8031 2.1040 3.0040 10.0445 10.3665 11.7900 12.2302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -2.2397 -0.6703 2.1335 3.2429 9.8708 10.1434 12.1260 12.5605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -2.4285 -0.5814 2.2389 3.4892 9.7261 9.9307 12.4971 12.9055 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -2.6039 -0.5372 2.4193 3.7363 9.6107 9.7277 12.8860 13.2576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -2.7626 -0.5291 2.6665 3.9784 9.5303 9.5347 12.6049 13.3059 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -2.9046 -0.5464 2.9665 4.2087 9.3476 9.4812 11.9753 13.7433 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -3.0301 -0.5782 3.3067 4.4210 9.1611 9.4659 11.3878 14.2038 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -3.1353 -0.6148 3.6719 4.6097 8.9630 9.4818 10.8635 14.4681 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -3.2251 -0.6528 4.0459 4.7687 8.7369 9.5230 10.4187 14.5359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -3.2922 -0.6847 4.4107 4.8954 8.4845 9.5802 10.0828 14.4572 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -3.3407 -0.7100 4.7352 4.9868 8.2247 9.6390 9.8595 14.3190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -3.3702 -0.7260 4.9709 5.0416 8.0163 9.6802 9.7355 14.2057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.3801 -0.7314 5.0600 5.0600 7.9346 9.6966 9.6966 14.1633 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -3.4163 -0.6796 5.0646 5.0646 7.9396 9.7017 9.7017 14.1710 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -3.5171 -0.5316 5.0784 5.0784 7.9613 9.7167 9.7167 14.1934 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -3.6676 -0.3075 5.1010 5.1010 7.9859 9.7402 9.7402 14.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -3.8431 -0.0231 5.1339 5.1339 8.0208 9.7736 9.7736 14.2677 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -4.0343 0.3054 5.1748 5.1748 8.0648 9.8070 9.8070 14.3030 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -4.2271 0.6682 5.2249 5.2249 8.1213 9.8406 9.8406 14.3072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -4.4180 1.0578 5.2837 5.2837 8.1841 9.8678 9.8678 14.2273 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -4.6021 1.4696 5.3509 5.3509 8.2553 9.8827 9.8827 14.0159 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -4.7765 1.8998 5.4262 5.4262 8.3341 9.8781 9.8781 13.6893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9380 2.3477 5.5076 5.5076 8.4185 9.8467 9.8467 13.2967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -5.0878 2.8087 5.5971 5.5971 8.5137 9.7881 9.7881 12.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -5.2226 3.2765 5.6917 5.6917 8.6109 9.6998 9.6998 12.4369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -5.3444 3.7487 5.7897 5.7897 8.7017 9.5855 9.5855 11.9914 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -5.4498 4.2228 5.8893 5.8893 8.7891 9.4552 9.4552 11.5454 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -5.5398 4.6913 5.9870 5.9870 8.8694 9.3173 9.3173 11.1084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -5.6138 5.1444 6.0789 6.0789 8.9321 9.1833 9.1833 10.6938 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -5.6715 5.5659 6.1600 6.1600 8.9654 9.0641 9.0641 10.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -5.7117 5.9282 6.2254 6.2254 8.9570 8.9701 8.9701 10.0374 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -5.7366 6.1851 6.2671 6.2671 8.9092 8.9092 8.9144 9.8645 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -5.7445 6.2816 6.2816 6.2816 8.8881 8.8881 8.8881 9.8098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -5.7334 6.2100 6.2341 6.2341 8.8619 8.9492 8.9492 9.8792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -5.7018 6.0095 6.1028 6.1028 8.7856 9.1195 9.1195 10.0683 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -5.6466 5.7172 5.9160 5.9160 8.6682 9.3739 9.3739 10.3307 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -5.5694 5.3641 5.6972 5.6972 8.5197 9.6868 9.6868 10.6040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -5.4704 4.9727 5.4641 5.4641 8.3510 10.0403 10.0403 10.8002 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -5.3502 4.5563 5.2283 5.2283 8.1688 10.4227 10.4227 10.8167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -5.2079 4.1258 4.9964 4.9964 7.9867 10.6148 10.8258 10.8258 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -5.0451 3.6805 4.7729 4.7729 7.8080 10.2840 11.2379 11.2379 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -4.8593 3.2340 4.5621 4.5621 7.6388 9.9095 11.6705 11.6705 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -4.6537 2.7837 4.3655 4.3655 7.4820 9.5244 12.1110 12.1110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -4.4276 2.3317 4.1846 4.1846 7.3411 9.1509 12.5595 12.5595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -4.1789 1.8798 4.0211 4.0211 7.2187 8.7990 13.0151 13.0151 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -3.9133 1.4261 3.8744 3.8744 7.1163 8.4741 13.4717 13.4717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -3.6262 0.9802 3.7470 3.7470 7.0371 8.1814 13.9410 13.9410 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -3.3230 0.5386 3.6390 3.6390 6.9812 7.9179 14.4140 14.4140 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -3.0030 0.1019 3.5494 3.5494 6.9440 7.6857 14.8862 14.8862 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -2.6647 -0.3270 3.4796 3.4796 6.9371 7.4863 15.3596 15.3596 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -2.3104 -0.7495 3.4291 3.4291 6.9529 7.3196 15.8202 15.8202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -1.9405 -1.1589 3.3989 3.3989 7.0005 7.1830 16.2395 16.2395 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.5563 -1.5563 3.3889 3.3889 7.0769 7.0769 16.4566 16.4566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + -1.5602 -1.5457 3.3239 3.3968 7.0860 7.1742 16.3532 16.3999 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + -1.5726 -1.5140 3.1494 3.4206 7.1131 7.4462 16.0849 16.2419 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + -1.5964 -1.4615 2.9096 3.4599 7.1577 7.8507 15.7218 16.0094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + -1.6353 -1.3875 2.6475 3.5148 7.2205 8.3475 15.3162 15.7289 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + -1.6947 -1.2949 2.3950 3.5839 7.2988 8.9115 14.8925 15.4186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + -1.7782 -1.1766 2.1755 3.6690 7.3984 9.5275 14.4703 15.0803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + -1.8969 -1.0399 2.0020 3.7671 7.5115 10.1757 14.0442 14.6311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -2.0469 -0.8823 1.8846 3.8789 7.6400 10.8504 13.6295 14.2022 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -2.2297 -0.7043 1.8260 4.0030 7.7824 11.5337 13.2262 13.8007 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -2.4398 -0.5039 1.8258 4.1391 7.9408 12.1970 12.8383 13.4654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -2.6712 -0.2850 1.8778 4.2847 8.1069 12.4639 12.6045 13.4110 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -2.9165 -0.0421 1.9776 4.4389 8.2837 12.1074 12.4522 13.2326 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -3.1689 0.2175 2.1177 4.6000 8.4647 11.7676 12.1459 12.9751 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -3.4264 0.4967 2.2924 4.7652 8.6472 11.4434 11.8277 12.7401 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -3.6775 0.7963 2.4976 4.9329 8.8265 11.1379 11.5203 12.5344 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -3.9225 1.1145 2.7291 5.1000 8.9947 10.8507 11.2258 12.3621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -4.1585 1.4514 2.9835 5.2638 9.1448 10.5829 10.9494 12.2285 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -4.3818 1.8084 3.2574 5.4215 9.2686 10.3350 10.6917 12.1360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -4.5915 2.1805 3.5466 5.5669 9.3573 10.1038 10.4459 12.0804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -4.7865 2.5689 3.8496 5.7032 9.4115 9.8933 10.2164 12.0577 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -4.9637 2.9747 4.1634 5.8268 9.4319 9.7065 10.0060 12.0436 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -5.1260 3.3926 4.4812 5.9336 9.4219 9.5352 9.8077 11.9921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -5.2696 3.8245 4.7993 6.0247 9.3838 9.3938 9.6270 11.8525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -5.3943 4.2638 5.1114 6.0994 9.2529 9.3471 9.4629 11.5855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -5.5008 4.7050 5.4104 6.1596 9.1416 9.2926 9.3125 11.2152 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -5.5885 5.1396 5.6861 6.2062 9.0504 9.1775 9.2270 10.7979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -5.6569 5.5527 5.9261 6.2404 8.9794 9.0614 9.1466 10.3970 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -5.7060 5.9158 6.1155 6.2637 8.9287 8.9693 9.0451 10.0733 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -5.7346 6.1815 6.2388 6.2772 8.8983 8.9094 8.9385 9.8741 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -5.7445 6.2816 6.2816 6.2816 8.8881 8.8881 8.8881 9.8098 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 5.5076 7.8895 + +! total energy = -15.85703690 Ry + estimated scf accuracy < 7.0E-09 Ry + + convergence has been achieved in 5 iterations + + Using ACE for calculation of exact exchange + + EXX grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 49.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 2 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.72E-09, avg # of iterations = 13.2 + + total cpu time spent up to now is 56.6 secs + + total energy = -15.47338768 Ry + estimated scf accuracy < 0.00146065 Ry + + iteration # 2 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.83E-05, avg # of iterations = 1.5 + + total cpu time spent up to now is 58.0 secs + + total energy = -15.47353898 Ry + estimated scf accuracy < 0.00000814 Ry + + iteration # 3 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.02E-07, avg # of iterations = 4.6 + + total cpu time spent up to now is 60.6 secs + + total energy = -15.47354295 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 4 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.70E-09, avg # of iterations = 2.6 + + total cpu time spent up to now is 62.6 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9205 2.8169 5.9721 6.0788 9.6344 10.9888 11.0869 14.5558 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8373 0.2243 3.1464 4.4294 9.0388 11.8685 13.3562 13.4697 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4458 1.0189 6.9375 7.0175 9.7386 11.2980 11.3622 15.3195 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4158 1.0383 6.6755 6.9554 9.9611 11.2411 11.4961 15.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3667 1.0694 6.3227 6.8514 10.2254 11.1635 11.7397 15.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.2985 1.1101 5.9313 6.7074 10.4696 11.0898 12.1051 15.9040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2077 1.1598 5.5322 6.5265 10.6818 11.0373 12.5812 15.9842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1008 1.2122 5.1421 6.3129 10.8675 11.0161 13.1325 15.8739 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9736 1.2639 4.7758 6.0738 11.0310 11.0445 13.7419 15.4094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8293 1.3057 4.4475 5.8161 11.0833 11.2248 14.3894 14.9664 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6680 1.3261 4.1705 5.5475 11.1691 11.4126 14.5443 14.9588 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4898 1.3115 3.9607 5.2748 11.2908 11.6111 14.1500 14.6103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.2976 1.2493 3.8310 5.0048 11.4422 11.8191 13.7764 14.2668 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0917 1.1361 3.7861 4.7442 11.6222 12.0345 13.4410 13.9369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1229 0.9753 3.8215 4.4981 11.8238 12.2298 13.1583 13.6174 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3447 0.7815 3.9240 4.2738 12.0389 12.3325 13.0078 13.3300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5655 0.5655 4.0785 4.0785 12.2360 12.2360 13.0920 13.0920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3447 0.7815 3.9240 4.2738 12.0389 12.3325 13.0078 13.3300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1229 0.9753 3.8215 4.4981 11.8238 12.2298 13.1583 13.6174 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0917 1.1361 3.7861 4.7442 11.6222 12.0345 13.4410 13.9369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.2976 1.2493 3.8310 5.0048 11.4422 11.8191 13.7764 14.2668 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4898 1.3115 3.9607 5.2748 11.2908 11.6111 14.1500 14.6103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6680 1.3261 4.1705 5.5475 11.1691 11.4126 14.5443 14.9588 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8293 1.3057 4.4475 5.8161 11.0833 11.2248 14.3894 14.9664 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9736 1.2639 4.7758 6.0738 11.0310 11.0445 13.7419 15.4094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1008 1.2122 5.1421 6.3129 10.8675 11.0161 13.1325 15.8739 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2077 1.1598 5.5322 6.5265 10.6818 11.0373 12.5812 15.9842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.2985 1.1101 5.9313 6.7074 10.4696 11.0898 12.1051 15.9040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3667 1.0694 6.3227 6.8514 10.2254 11.1635 11.7397 15.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4158 1.0383 6.6755 6.9554 9.9611 11.2411 11.4961 15.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4458 1.0189 6.9375 7.0175 9.7386 11.2980 11.3622 15.3195 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3673 0.3673 5.2063 5.2063 8.5794 8.5794 18.1909 18.1909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3804 0.3804 5.0952 5.0952 8.7736 8.7736 17.8366 17.8366 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.4010 0.4010 4.9374 4.9374 9.0700 9.0700 17.2816 17.2816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4281 0.4281 4.7588 4.7588 9.4451 9.4451 16.6481 16.6481 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4596 0.4596 4.5792 4.5792 9.8806 9.8806 15.9859 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4909 0.4909 4.4137 4.4137 10.3578 10.3578 15.3155 15.3155 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5211 0.5211 4.2739 4.2739 10.8703 10.8703 14.6552 14.6552 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5459 0.5459 4.1678 4.1678 11.4039 11.4039 14.0166 14.0166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5619 0.5619 4.1016 4.1016 11.9263 11.9263 13.4298 13.4298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5655 0.5655 4.0785 4.0785 12.2360 12.2360 13.0920 13.0920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5619 0.5619 4.1016 4.1016 11.9263 11.9263 13.4298 13.4298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5459 0.5459 4.1678 4.1678 11.4039 11.4039 14.0166 14.0166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5211 0.5211 4.2739 4.2739 10.8703 10.8703 14.6552 14.6552 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4909 0.4909 4.4137 4.4137 10.3578 10.3578 15.3155 15.3155 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4596 0.4596 4.5792 4.5792 9.8806 9.8806 15.9859 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4281 0.4281 4.7588 4.7588 9.4451 9.4451 16.6481 16.6481 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.4010 0.4010 4.9374 4.9374 9.0700 9.0700 17.2816 17.2816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3804 0.3804 5.0952 5.0952 8.7736 8.7736 17.8366 17.8366 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3673 0.3673 5.2063 5.2063 8.5794 8.5794 18.1909 18.1909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9229 8.3241 8.3241 8.3241 10.6119 10.6119 10.6119 11.6947 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9129 8.2143 8.2731 8.3198 10.6221 10.6366 10.6699 11.7610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8835 7.9287 8.1279 8.3067 10.6528 10.7047 10.7920 11.9638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8335 7.5467 7.9089 8.2837 10.7039 10.8056 10.9083 12.2890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7637 7.1189 7.6368 8.2495 10.7753 10.9286 10.9993 12.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6741 6.6731 7.3296 8.2023 10.8671 11.0678 11.0713 13.0883 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5653 6.2234 7.0010 8.1401 10.9793 11.1287 11.2204 13.4205 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4377 5.7776 6.6617 8.0619 11.1113 11.1742 11.3853 13.6231 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2907 5.3408 6.3189 7.9654 11.1963 11.2638 11.5656 13.6935 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1244 4.9183 5.9787 7.8510 11.1938 11.4364 11.7632 13.6930 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9426 4.5091 5.6448 7.7182 11.1528 11.6249 11.9724 13.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7422 4.1174 5.3231 7.5707 11.0706 11.8371 12.2007 13.6910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5264 3.7427 5.0167 7.4126 10.9489 12.0702 12.4453 13.7498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.2961 3.3836 4.7268 7.2420 10.7907 12.3200 12.7019 13.8543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0522 3.0446 4.4572 7.0649 10.6077 12.5902 12.9771 14.0031 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5370 2.4236 3.9924 6.7045 10.2046 13.1882 13.5733 14.4124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2688 2.1431 3.8048 6.5274 9.9999 13.5157 13.8840 14.6617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0046 1.8822 3.6528 6.3555 9.7999 13.8590 14.1703 14.9325 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7474 1.6387 3.5428 6.1914 9.6071 14.2194 14.2609 15.1951 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5047 1.4188 3.4832 6.0368 9.4274 13.8268 14.5980 15.2671 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2855 1.2179 3.4800 5.8929 9.2577 13.1618 14.9905 15.5944 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.0971 1.0392 3.5408 5.7617 9.1058 12.4701 15.3991 15.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0543 0.8809 3.6675 5.6438 8.9692 11.7822 15.8197 16.4212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1702 0.7437 3.8579 5.5406 8.8495 11.1170 16.2532 16.8729 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2482 0.6253 4.1017 5.4514 8.7447 10.4803 16.6831 17.2032 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.3007 0.5322 4.3845 5.3787 8.6622 9.8905 17.1160 17.5266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3328 0.4580 4.6820 5.3212 8.5961 9.3630 17.5322 17.8211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3512 0.4052 4.9600 5.2800 8.5492 8.9244 17.9078 18.0673 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3601 0.3734 5.1677 5.2551 8.5207 8.6217 18.1879 18.2360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3673 0.3673 5.2063 5.2063 8.5794 8.5794 18.1909 18.1909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3804 0.3804 5.0952 5.0952 8.7736 8.7736 17.8366 17.8366 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.4010 0.4010 4.9374 4.9374 9.0700 9.0700 17.2816 17.2816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4281 0.4281 4.7588 4.7588 9.4451 9.4451 16.6481 16.6481 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4596 0.4596 4.5792 4.5792 9.8806 9.8806 15.9859 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4909 0.4909 4.4137 4.4137 10.3578 10.3578 15.3155 15.3155 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5211 0.5211 4.2739 4.2739 10.8703 10.8703 14.6552 14.6552 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5459 0.5459 4.1678 4.1678 11.4039 11.4039 14.0166 14.0166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5619 0.5619 4.1016 4.1016 11.9263 11.9263 13.4298 13.4298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5655 0.5655 4.0785 4.0785 12.2360 12.2360 13.0920 13.0920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5619 0.5619 4.1016 4.1016 11.9263 11.9263 13.4298 13.4298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5459 0.5459 4.1678 4.1678 11.4039 11.4039 14.0166 14.0166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5211 0.5211 4.2739 4.2739 10.8703 10.8703 14.6552 14.6552 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4909 0.4909 4.4137 4.4137 10.3578 10.3578 15.3155 15.3155 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4596 0.4596 4.5792 4.5792 9.8806 9.8806 15.9859 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4281 0.4281 4.7588 4.7588 9.4451 9.4451 16.6481 16.6481 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.4010 0.4010 4.9374 4.9374 9.0700 9.0700 17.2816 17.2816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3804 0.3804 5.0952 5.0952 8.7736 8.7736 17.8366 17.8366 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3673 0.3673 5.2063 5.2063 8.5794 8.5794 18.1909 18.1909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.1009 0.6346 5.2322 5.2342 8.4930 8.6040 18.1164 18.1773 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1485 0.9130 5.1874 5.2030 8.5500 8.7659 17.6293 17.9364 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3836 1.1937 5.1152 5.1652 8.6782 8.9887 16.9959 17.6563 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6030 1.4707 5.0224 5.1349 8.8690 9.2615 16.3105 17.3605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8061 1.7361 4.9171 5.1268 9.1124 9.5798 15.6098 17.0518 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9921 1.9789 4.8063 5.1541 9.3997 9.9353 14.9102 16.7287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1591 2.1924 4.6965 5.2299 9.7238 10.3242 14.2230 16.3924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3074 2.3664 4.5920 5.3621 10.0781 10.7409 13.5559 16.0387 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4367 2.4986 4.4961 5.5526 10.4563 11.1771 12.9208 15.6647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5471 2.5916 4.4118 5.7936 10.8574 11.6125 12.3448 15.2720 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6365 2.6535 4.3416 6.0700 11.2770 11.6457 12.2411 14.8655 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7076 2.6904 4.2849 6.3562 11.1902 11.7074 12.7024 14.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7581 2.7110 4.2442 6.6200 10.7876 12.1446 13.2223 14.0020 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7884 2.7213 4.2195 6.8125 10.5099 12.5783 13.5698 13.7571 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7884 2.7213 4.2195 6.8125 10.5099 12.5783 13.5698 13.7571 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7581 2.7110 4.2442 6.6200 10.7876 12.1446 13.2223 14.0020 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7076 2.6904 4.2849 6.3562 11.1902 11.7074 12.7024 14.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6365 2.6535 4.3416 6.0700 11.2770 11.6457 12.2411 14.8655 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5471 2.5916 4.4118 5.7936 10.8574 11.6125 12.3448 15.2720 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4367 2.4986 4.4961 5.5526 10.4563 11.1771 12.9208 15.6647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3074 2.3664 4.5920 5.3621 10.0781 10.7409 13.5559 16.0387 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1591 2.1924 4.6965 5.2299 9.7238 10.3242 14.2230 16.3924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9921 1.9789 4.8063 5.1541 9.3997 9.9353 14.9102 16.7287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8061 1.7361 4.9171 5.1268 9.1124 9.5798 15.6098 17.0518 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6030 1.4707 5.0224 5.1349 8.8690 9.2615 16.3105 17.3605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3836 1.1937 5.1152 5.1652 8.6782 8.9887 16.9959 17.6563 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1485 0.9130 5.1874 5.2030 8.5500 8.7659 17.6293 17.9364 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.1009 0.6346 5.2322 5.2342 8.4930 8.6040 18.1164 18.1773 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4844 1.0592 7.0157 7.0268 9.6836 11.3096 11.3474 15.2884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5642 1.1934 6.9521 6.9931 9.7890 11.2805 11.4267 15.3602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6822 1.3984 6.8578 6.9412 9.9337 11.2455 11.5569 15.4390 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8188 1.6594 6.7457 6.8740 10.0964 11.2264 11.7273 15.3877 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9631 1.9615 6.6260 6.7973 10.2338 11.2584 11.9338 14.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1055 2.2948 6.5063 6.7157 10.2992 11.3848 12.1677 14.3961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2424 2.6490 6.3951 6.6335 10.2804 11.6114 12.4235 13.7647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3694 3.0180 6.2972 6.5540 10.2028 11.9083 12.6918 13.1546 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4823 3.3895 6.2175 6.4804 10.0801 12.2322 12.6016 12.9626 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5800 3.7533 6.1612 6.4153 9.9203 12.0598 12.6335 13.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6614 4.0919 6.1337 6.3591 9.7224 11.6538 12.9900 13.4658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7253 4.3851 6.1418 6.3146 9.4940 11.3453 13.3433 13.6752 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7719 4.6089 6.1811 6.2820 9.2643 11.1404 13.6582 13.8363 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.7997 4.7452 6.2318 6.2622 9.0880 11.0261 13.8878 13.9394 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8090 4.7903 6.2556 6.2556 9.0207 10.9898 13.9748 13.9748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.7997 4.7452 6.2318 6.2622 9.0880 11.0261 13.8878 13.9394 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7719 4.6089 6.1811 6.2820 9.2643 11.1404 13.6582 13.8363 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7253 4.3851 6.1418 6.3146 9.4940 11.3453 13.3433 13.6752 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6614 4.0919 6.1337 6.3591 9.7224 11.6538 12.9900 13.4658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5800 3.7533 6.1612 6.4153 9.9203 12.0598 12.6335 13.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4823 3.3895 6.2175 6.4804 10.0801 12.2322 12.6016 12.9626 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3694 3.0180 6.2972 6.5540 10.2028 11.9083 12.6918 13.1546 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2424 2.6490 6.3951 6.6335 10.2804 11.6114 12.4235 13.7647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1055 2.2948 6.5063 6.7157 10.2992 11.3848 12.1677 14.3961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9631 1.9615 6.6260 6.7973 10.2338 11.2584 11.9338 14.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8188 1.6594 6.7457 6.8740 10.0964 11.2264 11.7273 15.3877 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6822 1.3984 6.8578 6.9412 9.9337 11.2455 11.5569 15.4390 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5642 1.1934 6.9521 6.9931 9.7890 11.2805 11.4267 15.3602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4844 1.0592 7.0157 7.0268 9.6836 11.3096 11.3474 15.2884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0312 0.7703 5.2571 5.2571 8.4422 8.6108 18.0841 18.0841 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4104 1.1899 5.2881 5.2881 8.4026 8.7420 17.6699 17.6699 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7736 1.6223 5.3400 5.3400 8.3950 8.9048 17.2138 17.2138 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1202 2.0614 5.4119 5.4119 8.4113 9.1016 16.7443 16.7443 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4481 2.5080 5.5041 5.5041 8.4579 9.3332 16.2754 16.2754 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7586 2.9590 5.6156 5.6156 8.5244 9.5986 15.8050 15.8050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0522 3.4137 5.7471 5.7471 8.6150 9.8965 15.3374 15.3374 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3239 3.8745 5.8986 5.8986 8.7297 10.2303 14.8816 14.8816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5779 4.3330 6.0679 6.0679 8.8652 10.5960 14.4255 14.4255 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8090 4.7903 6.2556 6.2556 9.0207 10.9898 13.9748 13.9748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0191 5.2449 6.4602 6.4602 9.1934 11.4045 13.5302 13.5302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2088 5.6948 6.6804 6.6804 9.3801 11.8233 13.0910 13.0910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3750 6.1417 6.9148 6.9148 9.5781 12.2224 12.6701 12.6701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5204 6.5746 7.1598 7.1598 9.7815 12.2554 12.2554 12.5268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6431 6.9935 7.4113 7.4113 9.9862 11.8583 11.8583 12.6198 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7442 7.3884 7.6633 7.6633 10.1790 11.4866 11.4866 12.4810 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8229 7.7462 7.9042 7.9042 10.3512 11.1518 11.1518 12.2231 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8793 8.0442 8.1151 8.1151 10.4895 10.8735 10.8735 11.9601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9116 8.2501 8.2676 8.2676 10.5803 10.6820 10.6820 11.7665 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9229 8.3241 8.3241 8.3241 10.6119 10.6119 10.6119 11.6947 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.1009 0.6346 5.2322 5.2342 8.4930 8.6040 18.1164 18.1773 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1485 0.9130 5.1874 5.2030 8.5500 8.7659 17.6293 17.9364 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3836 1.1937 5.1152 5.1652 8.6782 8.9887 16.9959 17.6563 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6030 1.4707 5.0224 5.1349 8.8690 9.2615 16.3105 17.3605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8061 1.7361 4.9171 5.1268 9.1124 9.5798 15.6098 17.0518 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9921 1.9789 4.8063 5.1541 9.3997 9.9353 14.9102 16.7287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1591 2.1924 4.6965 5.2299 9.7238 10.3242 14.2230 16.3924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3074 2.3664 4.5920 5.3621 10.0781 10.7409 13.5559 16.0387 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4367 2.4986 4.4961 5.5526 10.4563 11.1771 12.9208 15.6647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5471 2.5916 4.4118 5.7936 10.8574 11.6125 12.3448 15.2720 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6365 2.6535 4.3416 6.0700 11.2770 11.6457 12.2411 14.8655 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7076 2.6904 4.2849 6.3562 11.1902 11.7074 12.7024 14.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7581 2.7110 4.2442 6.6200 10.7876 12.1446 13.2223 14.0020 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7884 2.7213 4.2195 6.8125 10.5099 12.5783 13.5698 13.7571 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7884 2.7213 4.2195 6.8125 10.5099 12.5783 13.5698 13.7571 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7581 2.7110 4.2442 6.6200 10.7876 12.1446 13.2223 14.0020 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7076 2.6904 4.2849 6.3562 11.1902 11.7074 12.7024 14.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6365 2.6535 4.3416 6.0700 11.2770 11.6457 12.2411 14.8655 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5471 2.5916 4.4118 5.7936 10.8574 11.6125 12.3448 15.2720 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4367 2.4986 4.4961 5.5526 10.4563 11.1771 12.9208 15.6647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3074 2.3664 4.5920 5.3621 10.0781 10.7409 13.5559 16.0387 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1591 2.1924 4.6965 5.2299 9.7238 10.3242 14.2230 16.3924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9921 1.9789 4.8063 5.1541 9.3997 9.9353 14.9102 16.7287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8061 1.7361 4.9171 5.1268 9.1124 9.5798 15.6098 17.0518 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6030 1.4707 5.0224 5.1349 8.8690 9.2615 16.3105 17.3605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3836 1.1937 5.1152 5.1652 8.6782 8.9887 16.9959 17.6563 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1485 0.9130 5.1874 5.2030 8.5500 8.7659 17.6293 17.9364 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.1009 0.6346 5.2322 5.2342 8.4930 8.6040 18.1164 18.1773 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9229 8.3241 8.3241 8.3241 10.6119 10.6119 10.6119 11.6947 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9148 8.2170 8.3073 8.3073 10.6354 10.6354 10.6429 11.7511 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8894 7.9365 8.2595 8.2595 10.6935 10.7027 10.7027 11.9271 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8483 7.5489 8.1857 8.1857 10.7063 10.8053 10.8053 12.2159 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7894 7.1047 8.0957 8.0957 10.6723 10.9334 10.9334 12.5823 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7138 6.6315 7.9952 7.9952 10.6059 11.0747 11.0747 12.9899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6218 6.1454 7.8899 7.8899 10.5207 11.2171 11.2171 13.4150 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5140 5.6555 7.7842 7.7842 10.4281 11.3477 11.3477 13.8441 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3894 5.1684 7.6813 7.6813 10.3332 11.4573 11.4573 14.2679 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2511 4.6871 7.5828 7.5828 10.2328 11.5357 11.5357 14.6772 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.0972 4.2139 7.4906 7.4906 10.1353 11.5799 11.5799 15.0558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9308 3.7537 7.4071 7.4071 10.0488 11.5944 11.5944 15.3696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7508 3.3111 7.3305 7.3305 9.9688 11.5809 11.5809 15.5534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5601 2.8868 7.2624 7.2624 9.8969 11.5489 11.5489 15.5916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3614 2.4844 7.2032 7.2032 9.8339 11.5063 11.5063 15.5484 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1593 2.1083 7.1529 7.1529 9.7777 11.4597 11.4597 15.4771 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9574 1.7658 7.1120 7.1120 9.7337 11.4157 11.4157 15.4061 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7698 1.4667 7.0792 7.0792 9.6991 11.3744 11.3744 15.3449 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6071 1.2279 7.0567 7.0567 9.6748 11.3451 11.3451 15.2998 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4961 1.0687 7.0430 7.0430 9.6535 11.3267 11.3267 15.2713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4844 1.0592 7.0157 7.0268 9.6836 11.3096 11.3474 15.2884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5642 1.1934 6.9521 6.9931 9.7890 11.2805 11.4267 15.3602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6822 1.3984 6.8578 6.9412 9.9337 11.2455 11.5569 15.4390 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8188 1.6594 6.7457 6.8740 10.0964 11.2264 11.7273 15.3877 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9631 1.9615 6.6260 6.7973 10.2338 11.2584 11.9338 14.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1055 2.2948 6.5063 6.7157 10.2992 11.3848 12.1677 14.3961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2424 2.6490 6.3951 6.6335 10.2804 11.6114 12.4235 13.7647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3694 3.0180 6.2972 6.5540 10.2028 11.9083 12.6918 13.1546 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4823 3.3895 6.2175 6.4804 10.0801 12.2322 12.6016 12.9626 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5800 3.7533 6.1612 6.4153 9.9203 12.0598 12.6335 13.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6614 4.0919 6.1337 6.3591 9.7224 11.6538 12.9900 13.4658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7253 4.3851 6.1418 6.3146 9.4940 11.3453 13.3433 13.6752 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7719 4.6089 6.1811 6.2820 9.2643 11.1404 13.6582 13.8363 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.7997 4.7452 6.2318 6.2622 9.0880 11.0261 13.8878 13.9394 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8090 4.7903 6.2556 6.2556 9.0207 10.9898 13.9748 13.9748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.7997 4.7452 6.2318 6.2622 9.0880 11.0261 13.8878 13.9394 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7719 4.6089 6.1811 6.2820 9.2643 11.1404 13.6582 13.8363 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7253 4.3851 6.1418 6.3146 9.4940 11.3453 13.3433 13.6752 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6614 4.0919 6.1337 6.3591 9.7224 11.6538 12.9900 13.4658 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5800 3.7533 6.1612 6.4153 9.9203 12.0598 12.6335 13.2266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4823 3.3895 6.2175 6.4804 10.0801 12.2322 12.6016 12.9626 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3694 3.0180 6.2972 6.5540 10.2028 11.9083 12.6918 13.1546 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2424 2.6490 6.3951 6.6335 10.2804 11.6114 12.4235 13.7647 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1055 2.2948 6.5063 6.7157 10.2992 11.3848 12.1677 14.3961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9631 1.9615 6.6260 6.7973 10.2338 11.2584 11.9338 14.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8188 1.6594 6.7457 6.8740 10.0964 11.2264 11.7273 15.3877 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6822 1.3984 6.8578 6.9412 9.9337 11.2455 11.5569 15.4390 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5642 1.1934 6.9521 6.9931 9.7890 11.2805 11.4267 15.3602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4844 1.0592 7.0157 7.0268 9.6836 11.3096 11.3474 15.2884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1666 0.5668 5.2042 5.2540 8.4986 8.5996 18.1733 18.1986 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0201 0.7762 5.0876 5.2758 8.5216 8.7936 17.8534 17.9246 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.1960 0.9875 4.9227 5.3118 8.5667 9.0840 17.4225 17.5277 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3604 1.1954 4.7383 5.3622 8.6324 9.4470 16.9440 17.0602 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5131 1.3905 4.5596 5.4259 8.7147 9.8638 16.4402 16.5530 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6532 1.5641 4.4109 5.5036 8.8154 10.3230 15.9425 16.0297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7809 1.6992 4.3137 5.5936 8.9346 10.8177 15.4441 15.4968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.8958 1.7823 4.2879 5.6962 9.0690 11.3387 14.9569 14.9643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -0.9983 1.8054 4.3445 5.8101 9.2186 11.8806 14.4378 14.4843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0903 1.7717 4.4813 5.9341 9.3818 12.4330 13.9267 14.0284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1686 1.6967 4.6854 6.0668 9.5554 12.9363 13.4895 13.5954 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2358 1.5983 4.9402 6.2061 9.7356 12.8192 13.1849 13.7039 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2924 1.4882 5.2311 6.3491 9.9159 12.3766 12.8032 14.2701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3403 1.3782 5.5459 6.4926 10.0827 11.9456 12.4537 14.8462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3781 1.2750 5.8707 6.6319 10.2043 11.5695 12.1365 15.3601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4081 1.1848 6.1961 6.7614 10.2272 11.3146 11.8611 15.6350 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4292 1.1117 6.5058 6.8742 10.1026 11.2293 11.6347 15.5818 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4440 1.0571 6.7751 6.9618 9.8944 11.2546 11.4622 15.4274 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4528 1.0236 6.9669 7.0187 9.7176 11.3001 11.3564 15.3060 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7917 2.6392 4.3132 6.8881 10.4150 12.7957 13.0798 14.3893 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7718 2.4331 4.5685 6.8981 10.4277 12.5943 12.7148 14.7769 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7411 2.1807 4.9038 6.9139 10.4439 12.3264 12.3529 15.2012 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.6984 1.9215 5.2772 6.9348 10.4512 11.9604 12.1112 15.5896 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6475 1.6761 5.6657 6.9587 10.4220 11.6500 11.8875 15.8323 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.5948 1.4554 6.0513 6.9815 10.3164 11.4363 11.6901 15.8128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5422 1.2709 6.4154 7.0039 10.1279 11.3369 11.5321 15.6346 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.4964 1.1310 6.7305 7.0223 9.9041 11.3132 11.4158 15.4440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4664 1.0426 6.9547 7.0342 9.7190 11.3160 11.3445 15.3095 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4458 1.0189 6.9375 7.0175 9.7386 11.2980 11.3622 15.3195 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4158 1.0383 6.6755 6.9554 9.9611 11.2411 11.4961 15.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3667 1.0694 6.3227 6.8514 10.2254 11.1635 11.7397 15.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.2985 1.1101 5.9313 6.7074 10.4696 11.0898 12.1051 15.9040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2077 1.1598 5.5322 6.5265 10.6818 11.0373 12.5812 15.9842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1008 1.2122 5.1421 6.3129 10.8675 11.0161 13.1325 15.8739 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9736 1.2639 4.7758 6.0738 11.0310 11.0445 13.7419 15.4094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8293 1.3057 4.4475 5.8161 11.0833 11.2248 14.3894 14.9664 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6680 1.3261 4.1705 5.5475 11.1691 11.4126 14.5443 14.9588 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4898 1.3115 3.9607 5.2748 11.2908 11.6111 14.1500 14.6103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.2976 1.2493 3.8310 5.0048 11.4422 11.8191 13.7764 14.2668 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0917 1.1361 3.7861 4.7442 11.6222 12.0345 13.4410 13.9369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1229 0.9753 3.8215 4.4981 11.8238 12.2298 13.1583 13.6174 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3447 0.7815 3.9240 4.2738 12.0389 12.3325 13.0078 13.3300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5655 0.5655 4.0785 4.0785 12.2360 12.2360 13.0920 13.0920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3447 0.7815 3.9240 4.2738 12.0389 12.3325 13.0078 13.3300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1229 0.9753 3.8215 4.4981 11.8238 12.2298 13.1583 13.6174 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0917 1.1361 3.7861 4.7442 11.6222 12.0345 13.4410 13.9369 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.2976 1.2493 3.8310 5.0048 11.4422 11.8191 13.7764 14.2668 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4898 1.3115 3.9607 5.2748 11.2908 11.6111 14.1500 14.6103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6680 1.3261 4.1705 5.5475 11.1691 11.4126 14.5443 14.9588 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8293 1.3057 4.4475 5.8161 11.0833 11.2248 14.3894 14.9664 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9736 1.2639 4.7758 6.0738 11.0310 11.0445 13.7419 15.4094 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1008 1.2122 5.1421 6.3129 10.8675 11.0161 13.1325 15.8738 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2077 1.1598 5.5322 6.5265 10.6818 11.0373 12.5812 15.9842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.2985 1.1101 5.9313 6.7074 10.4696 11.0898 12.1051 15.9040 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3667 1.0694 6.3227 6.8514 10.2254 11.1635 11.7397 15.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4158 1.0383 6.6755 6.9554 9.9611 11.2411 11.4961 15.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4458 1.0189 6.9375 7.0175 9.7386 11.2980 11.3622 15.3195 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4557 1.0124 7.0384 7.0384 9.6485 11.3205 11.3205 15.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4961 1.0687 7.0430 7.0430 9.6535 11.3267 11.3267 15.2713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6071 1.2279 7.0567 7.0567 9.6748 11.3451 11.3451 15.2998 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7698 1.4667 7.0792 7.0792 9.6991 11.3744 11.3744 15.3449 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9574 1.7658 7.1120 7.1120 9.7337 11.4157 11.4157 15.4061 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1593 2.1083 7.1529 7.1529 9.7777 11.4597 11.4597 15.4771 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3614 2.4844 7.2032 7.2032 9.8339 11.5063 11.5063 15.5484 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5601 2.8868 7.2624 7.2624 9.8969 11.5489 11.5489 15.5916 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7508 3.3111 7.3305 7.3305 9.9688 11.5809 11.5809 15.5534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9308 3.7537 7.4071 7.4071 10.0488 11.5944 11.5944 15.3696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.0972 4.2139 7.4906 7.4906 10.1353 11.5799 11.5799 15.0558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2511 4.6871 7.5828 7.5828 10.2328 11.5357 11.5357 14.6772 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3894 5.1684 7.6813 7.6813 10.3332 11.4573 11.4573 14.2679 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5140 5.6555 7.7842 7.7842 10.4281 11.3477 11.3477 13.8441 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6218 6.1454 7.8899 7.8899 10.5207 11.2171 11.2171 13.4150 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7138 6.6315 7.9952 7.9952 10.6059 11.0747 11.0747 12.9899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7894 7.1047 8.0957 8.0957 10.6723 10.9334 10.9334 12.5823 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8483 7.5489 8.1857 8.1857 10.7063 10.8053 10.8053 12.2159 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8894 7.9365 8.2595 8.2595 10.6935 10.7027 10.7027 11.9271 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9148 8.2170 8.3073 8.3073 10.6354 10.6354 10.6429 11.7511 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9229 8.3241 8.3241 8.3241 10.6119 10.6119 10.6119 11.6947 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9116 8.2501 8.2676 8.2676 10.5803 10.6820 10.6820 11.7665 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8793 8.0442 8.1151 8.1151 10.4895 10.8735 10.8735 11.9601 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8229 7.7462 7.9042 7.9042 10.3512 11.1518 11.1518 12.2231 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7442 7.3884 7.6633 7.6633 10.1790 11.4866 11.4866 12.4810 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6431 6.9935 7.4113 7.4113 9.9862 11.8583 11.8583 12.6198 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5204 6.5746 7.1598 7.1598 9.7815 12.2554 12.2554 12.5268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3750 6.1417 6.9148 6.9148 9.5781 12.2224 12.6701 12.6701 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2088 5.6948 6.6804 6.6804 9.3801 11.8233 13.0910 13.0910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0191 5.2449 6.4602 6.4602 9.1934 11.4045 13.5302 13.5302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8090 4.7903 6.2556 6.2556 9.0207 10.9898 13.9748 13.9748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5779 4.3330 6.0679 6.0679 8.8652 10.5960 14.4255 14.4255 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3239 3.8745 5.8986 5.8986 8.7297 10.2303 14.8816 14.8816 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0522 3.4137 5.7471 5.7471 8.6150 9.8965 15.3374 15.3374 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7586 2.9590 5.6156 5.6156 8.5244 9.5986 15.8050 15.8050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4481 2.5080 5.5041 5.5041 8.4579 9.3332 16.2754 16.2754 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1202 2.0614 5.4119 5.4119 8.4113 9.1016 16.7443 16.7443 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7736 1.6223 5.3400 5.3400 8.3950 8.9048 17.2138 17.2138 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4104 1.1899 5.2881 5.2881 8.4026 8.7420 17.6699 17.6699 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0312 0.7703 5.2571 5.2571 8.4422 8.6108 18.0841 18.0841 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3628 0.3628 5.2468 5.2468 8.5112 8.5112 18.2969 18.2969 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3601 0.3734 5.1677 5.2551 8.5207 8.6217 18.1879 18.2360 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3512 0.4052 4.9600 5.2800 8.5492 8.9244 17.9078 18.0673 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3328 0.4580 4.6820 5.3212 8.5961 9.3630 17.5322 17.8211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.3007 0.5322 4.3845 5.3787 8.6622 9.8905 17.1160 17.5266 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2482 0.6253 4.1017 5.4514 8.7447 10.4803 16.6831 17.2032 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1702 0.7437 3.8579 5.5406 8.8495 11.1170 16.2532 16.8725 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0543 0.8809 3.6675 5.6438 8.9692 11.7822 15.8197 16.4212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.0971 1.0392 3.5408 5.7617 9.1058 12.4701 15.3991 15.9924 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2855 1.2179 3.4800 5.8929 9.2577 13.1618 14.9905 15.5944 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5047 1.4188 3.4832 6.0368 9.4274 13.8268 14.5980 15.2671 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7474 1.6387 3.5428 6.1914 9.6071 14.2194 14.2609 15.1951 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0046 1.8822 3.6528 6.3555 9.7999 13.8590 14.1703 14.9325 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2688 2.1431 3.8048 6.5274 9.9999 13.5157 13.8840 14.6617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5370 2.4236 3.9924 6.7045 10.2046 13.1882 13.5733 14.4124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.7982 2.7247 4.2113 6.8847 10.4097 12.8800 13.2693 14.1913 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0522 3.0446 4.4572 7.0649 10.6077 12.5902 12.9771 14.0031 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.2961 3.3836 4.7268 7.2420 10.7907 12.3200 12.7019 13.8543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5264 3.7427 5.0167 7.4126 10.9489 12.0702 12.4453 13.7498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7422 4.1174 5.3231 7.5707 11.0706 11.8371 12.2007 13.6910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9426 4.5091 5.6448 7.7182 11.1528 11.6249 11.9724 13.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1244 4.9183 5.9787 7.8510 11.1938 11.4364 11.7632 13.6930 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2907 5.3408 6.3189 7.9654 11.1963 11.2638 11.5656 13.6935 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4377 5.7776 6.6617 8.0619 11.1113 11.1742 11.3853 13.6231 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5653 6.2234 7.0010 8.1401 10.9793 11.1287 11.2204 13.4205 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6741 6.6731 7.3296 8.2023 10.8671 11.0678 11.0713 13.0883 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7637 7.1189 7.6368 8.2495 10.7753 10.9286 10.9993 12.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8335 7.5467 7.9089 8.2837 10.7039 10.8056 10.9083 12.2890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8835 7.9287 8.1279 8.3067 10.6528 10.7047 10.7920 11.9638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9129 8.2143 8.2731 8.3198 10.6221 10.6366 10.6699 11.7610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9229 8.3241 8.3241 8.3241 10.6119 10.6119 10.6119 11.6947 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0788 9.0388 + +! total energy = -15.47354301 Ry + estimated scf accuracy < 6.7E-09 Ry + + convergence has been achieved in 4 iterations + + Using ACE for calculation of exact exchange + + total energy = -15.47374403 Ry + Harris-Foulkes estimate = -15.47374403 Ry + est. exchange err (dexx) = 0.00020101 Ry + - averaged Fock potential = 0.90497261 Ry + + Fock energy (ACE) = -0.45139928 Ry + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 97.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.70E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 98.3 secs + + total energy = -15.47375540 Ry + estimated scf accuracy < 0.00000676 Ry + + iteration # 2 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.45E-08, avg # of iterations = 1.7 + + total cpu time spent up to now is 99.7 secs + + total energy = -15.47375613 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 3 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 3.38E-10, avg # of iterations = 5.0 + + total cpu time spent up to now is 102.5 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9242 2.8168 5.9673 6.0757 9.6335 10.9859 11.0828 14.5545 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8390 0.2230 3.1435 4.4249 9.0345 11.8628 13.3532 13.4642 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4525 1.0140 6.9304 7.0103 9.7328 11.2948 11.3590 15.3186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4226 1.0333 6.6686 6.9483 9.9551 11.2380 11.4928 15.4781 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3735 1.0644 6.3161 6.8445 10.2195 11.1604 11.7361 15.6974 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.3053 1.1050 5.9249 6.7006 10.4640 11.0867 12.1010 15.9016 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2145 1.1546 5.5260 6.5200 10.6765 11.0342 12.5766 15.9809 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1076 1.2068 5.1362 6.3067 10.8624 11.0128 13.1275 15.8690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9804 1.2583 4.7701 6.0678 11.0276 11.0396 13.7366 15.4046 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8362 1.2998 4.4421 5.8105 11.0798 11.2201 14.3839 14.9616 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6749 1.3199 4.1654 5.5421 11.1654 11.4079 14.5396 14.9542 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4967 1.3051 3.9560 5.2697 11.2871 11.6065 14.1453 14.6057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.3046 1.2426 3.8266 4.9999 11.4384 11.8146 13.7718 14.2621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0987 1.1291 3.7819 4.7395 11.6182 12.0300 13.4364 13.9322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1159 0.9682 3.8173 4.4935 11.8197 12.2253 13.1537 13.6128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3377 0.7744 3.9198 4.2694 12.0348 12.3281 13.0032 13.3254 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5584 0.5584 4.0743 4.0743 12.2317 12.2317 13.0874 13.0874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3377 0.7744 3.9198 4.2694 12.0348 12.3281 13.0032 13.3254 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1159 0.9682 3.8173 4.4935 11.8197 12.2253 13.1537 13.6128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0987 1.1291 3.7819 4.7395 11.6182 12.0300 13.4364 13.9322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.3046 1.2426 3.8266 4.9999 11.4384 11.8146 13.7718 14.2621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4967 1.3051 3.9560 5.2697 11.2871 11.6065 14.1453 14.6057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6749 1.3199 4.1654 5.5421 11.1654 11.4079 14.5396 14.9542 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8362 1.2998 4.4421 5.8105 11.0798 11.2201 14.3839 14.9616 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9804 1.2583 4.7701 6.0678 11.0276 11.0396 13.7366 15.4046 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1076 1.2068 5.1362 6.3067 10.8624 11.0128 13.1275 15.8690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2145 1.1546 5.5260 6.5200 10.6765 11.0342 12.5766 15.9809 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.3053 1.1050 5.9249 6.7006 10.4640 11.0867 12.1010 15.9016 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3735 1.0644 6.3161 6.8445 10.2195 11.1604 11.7361 15.6974 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4226 1.0333 6.6686 6.9483 9.9551 11.2380 11.4928 15.4781 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4525 1.0140 6.9304 7.0103 9.7328 11.2948 11.3590 15.3186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3605 0.3605 5.2006 5.2006 8.5768 8.5768 18.1849 18.1849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3737 0.3737 5.0897 5.0897 8.7708 8.7708 17.8308 17.8308 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.3942 0.3942 4.9322 4.9322 9.0670 9.0670 17.2761 17.2761 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4213 0.4213 4.7537 4.7537 9.4418 9.4418 16.6427 16.6427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4527 0.4527 4.5744 4.5744 9.8771 9.8771 15.9807 15.9807 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4840 0.4840 4.4091 4.4091 10.3541 10.3541 15.3104 15.3104 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5141 0.5141 4.2694 4.2694 10.8664 10.8664 14.6502 14.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5388 0.5388 4.1635 4.1635 11.3998 11.3998 14.0118 14.0118 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5548 0.5548 4.0974 4.0974 11.9220 11.9220 13.4251 13.4251 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5584 0.5584 4.0743 4.0743 12.2317 12.2317 13.0874 13.0874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5548 0.5548 4.0974 4.0974 11.9220 11.9220 13.4251 13.4251 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5388 0.5388 4.1635 4.1635 11.3998 11.3998 14.0118 14.0118 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5141 0.5141 4.2694 4.2694 10.8664 10.8664 14.6502 14.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4840 0.4840 4.4091 4.4091 10.3541 10.3541 15.3104 15.3104 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4527 0.4527 4.5744 4.5744 9.8771 9.8771 15.9807 15.9807 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4213 0.4213 4.7537 4.7537 9.4418 9.4418 16.6427 16.6427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.3942 0.3942 4.9322 4.9322 9.0670 9.0670 17.2761 17.2761 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3737 0.3737 5.0897 5.0897 8.7708 8.7708 17.8308 17.8308 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3605 0.3605 5.2006 5.2006 8.5768 8.5768 18.1849 18.1849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9286 8.3159 8.3159 8.3159 10.6079 10.6079 10.6079 11.6866 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9185 8.2062 8.2650 8.3116 10.6181 10.6325 10.6657 11.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8892 7.9209 8.1201 8.2985 10.6487 10.7003 10.7876 11.9557 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8392 7.5390 7.9015 8.2755 10.6998 10.8008 10.9035 12.2810 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7694 7.1114 7.6298 8.2414 10.7713 10.9236 10.9942 12.6785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6798 6.6657 7.3230 8.1942 10.8631 11.0625 11.0661 13.0808 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5710 6.2162 6.9948 8.1320 10.9752 11.1234 11.2149 13.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4435 5.7704 6.6557 8.0538 11.1072 11.1689 11.3796 13.6172 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2965 5.3336 6.3131 7.9574 11.1911 11.2597 11.5598 13.6884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1303 4.9112 5.9732 7.8432 11.1886 11.4323 11.7573 13.6884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9485 4.5020 5.6394 7.7105 11.1478 11.6208 11.9664 13.6736 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7482 4.1104 5.3180 7.5631 11.0659 11.8329 12.1947 13.6867 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5325 3.7357 5.0117 7.4053 10.9446 12.0660 12.4392 13.7454 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.3022 3.3767 4.7219 7.2347 10.7866 12.3158 12.6957 13.8498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0584 3.0377 4.4525 7.0578 10.6039 12.5860 12.9709 13.9984 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5434 2.4168 3.9880 6.6977 10.2012 13.1839 13.5670 14.4074 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2753 2.1362 3.8005 6.5208 9.9966 13.5113 13.8777 14.6566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0112 1.8754 3.6486 6.3490 9.7968 13.8545 14.1641 14.9272 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7541 1.6319 3.5387 6.1850 9.6041 14.2149 14.2553 15.1895 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5116 1.4121 3.4792 6.0305 9.4245 13.8221 14.5935 15.2609 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2925 1.2111 3.4760 5.8867 9.2549 13.1573 14.9858 15.5880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.1042 1.0324 3.5368 5.7556 9.1030 12.4658 15.3943 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0472 0.8742 3.6634 5.6378 8.9665 11.7781 15.8149 16.4147 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1632 0.7369 3.8537 5.5346 8.8468 11.1130 16.2482 16.8670 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2412 0.6185 4.0973 5.4455 8.7421 10.4766 16.6781 17.1973 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.2938 0.5255 4.3798 5.3728 8.6596 9.8870 17.1107 17.5206 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3260 0.4512 4.6770 5.3153 8.5935 9.3598 17.5267 17.8151 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3444 0.3985 4.9547 5.2741 8.5467 8.9214 17.9021 18.0613 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3534 0.3667 5.1620 5.2493 8.5182 8.6190 18.1820 18.2300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3605 0.3605 5.2006 5.2006 8.5768 8.5768 18.1849 18.1849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3737 0.3737 5.0897 5.0897 8.7708 8.7708 17.8308 17.8308 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.3942 0.3942 4.9322 4.9322 9.0670 9.0670 17.2761 17.2761 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4213 0.4213 4.7537 4.7537 9.4418 9.4418 16.6427 16.6427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4527 0.4527 4.5744 4.5744 9.8771 9.8771 15.9807 15.9807 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4840 0.4840 4.4091 4.4091 10.3541 10.3541 15.3104 15.3104 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5141 0.5141 4.2694 4.2694 10.8664 10.8664 14.6502 14.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5388 0.5388 4.1635 4.1635 11.3998 11.3998 14.0118 14.0118 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5548 0.5548 4.0974 4.0974 11.9220 11.9220 13.4251 13.4251 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5584 0.5584 4.0743 4.0743 12.2317 12.2317 13.0874 13.0874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5548 0.5548 4.0974 4.0974 11.9220 11.9220 13.4251 13.4251 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5388 0.5388 4.1635 4.1635 11.3998 11.3998 14.0118 14.0118 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5141 0.5141 4.2694 4.2694 10.8664 10.8664 14.6502 14.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4840 0.4840 4.4091 4.4091 10.3541 10.3541 15.3104 15.3104 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4527 0.4527 4.5744 4.5744 9.8771 9.8771 15.9807 15.9807 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4213 0.4213 4.7537 4.7537 9.4418 9.4418 16.6427 16.6427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.3942 0.3942 4.9322 4.9322 9.0670 9.0670 17.2761 17.2761 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3737 0.3737 5.0897 5.0897 8.7708 8.7708 17.8308 17.8308 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3605 0.3605 5.2006 5.2006 8.5768 8.5768 18.1849 18.1849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0943 0.6278 5.2264 5.2284 8.4903 8.6015 18.1104 18.1712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1551 0.9061 5.1817 5.1973 8.5472 8.7633 17.6233 17.9302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3901 1.1867 5.1097 5.1596 8.6752 8.9861 16.9901 17.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6095 1.4636 5.0171 5.1295 8.8658 9.2587 16.3048 17.3543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8126 1.7289 4.9119 5.1215 9.1090 9.5769 15.6043 17.0456 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9985 1.9716 4.8012 5.1489 9.3960 9.9323 14.9047 16.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1655 2.1851 4.6915 5.2246 9.7200 10.3212 14.2177 16.3861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3137 2.3591 4.5871 5.3569 10.0741 10.7377 13.5507 16.0324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4431 2.4913 4.4913 5.5472 10.4521 11.1739 12.9158 15.6585 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5534 2.5844 4.4071 5.7880 10.8530 11.6093 12.3399 15.2659 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6428 2.6465 4.3370 6.0641 11.2725 11.6416 12.2370 14.8595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7139 2.6834 4.2803 6.3500 11.1861 11.7027 12.6985 14.4316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7644 2.7041 4.2396 6.6135 10.7837 12.1398 13.2183 13.9962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7947 2.7144 4.2149 6.8057 10.5062 12.5736 13.5640 13.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7947 2.7144 4.2149 6.8057 10.5062 12.5736 13.5640 13.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7644 2.7041 4.2396 6.6135 10.7837 12.1398 13.2183 13.9962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7139 2.6834 4.2803 6.3500 11.1861 11.7027 12.6985 14.4316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6428 2.6465 4.3370 6.0641 11.2725 11.6416 12.2370 14.8595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5534 2.5844 4.4071 5.7880 10.8530 11.6093 12.3399 15.2659 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4431 2.4913 4.4913 5.5472 10.4521 11.1739 12.9158 15.6585 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3137 2.3591 4.5871 5.3569 10.0741 10.7377 13.5507 16.0324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1655 2.1851 4.6915 5.2246 9.7200 10.3212 14.2177 16.3861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9985 1.9716 4.8012 5.1489 9.3960 9.9323 14.9047 16.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8126 1.7289 4.9119 5.1215 9.1090 9.5769 15.6043 17.0456 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6095 1.4636 5.0171 5.1295 8.8658 9.2587 16.3048 17.3543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3901 1.1867 5.1097 5.1596 8.6752 8.9861 16.9901 17.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1551 0.9061 5.1817 5.1973 8.5472 8.7633 17.6233 17.9302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0943 0.6278 5.2264 5.2284 8.4903 8.6015 18.1104 18.1712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4911 1.0543 7.0085 7.0196 9.6778 11.3064 11.3442 15.2876 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5708 1.1883 6.9450 6.9859 9.7831 11.2773 11.4234 15.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6887 1.3932 6.8508 6.9341 9.9278 11.2424 11.5535 15.4377 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8252 1.6540 6.7388 6.8671 10.0905 11.2232 11.7237 15.3852 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9694 1.9559 6.6191 6.7905 10.2283 11.2547 11.9300 14.9888 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1117 2.2890 6.4995 6.7090 10.2943 11.3805 12.1636 14.3922 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2485 2.6431 6.3885 6.6269 10.2761 11.6064 12.4192 13.7608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3755 3.0118 6.2907 6.5475 10.1988 11.9028 12.6872 13.1509 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4883 3.3831 6.2110 6.4740 10.0763 12.2264 12.5982 12.9578 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5860 3.7466 6.1549 6.4090 9.9165 12.0562 12.6279 13.2215 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6674 4.0849 6.1274 6.3529 9.7187 11.6507 12.9841 13.4604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7313 4.3778 6.1356 6.3083 9.4903 11.3425 13.3372 13.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7778 4.6013 6.1750 6.2758 9.2608 11.1377 13.6521 13.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8056 4.7374 6.2256 6.2560 9.0846 11.0236 13.8817 13.9334 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8149 4.7824 6.2494 6.2494 9.0174 10.9873 13.9687 13.9687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8056 4.7374 6.2256 6.2560 9.0846 11.0236 13.8817 13.9334 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7778 4.6013 6.1750 6.2758 9.2608 11.1377 13.6521 13.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7313 4.3778 6.1356 6.3083 9.4903 11.3425 13.3372 13.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6674 4.0849 6.1274 6.3529 9.7187 11.6507 12.9841 13.4604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5860 3.7466 6.1549 6.4090 9.9165 12.0562 12.6279 13.2215 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4883 3.3831 6.2110 6.4740 10.0763 12.2264 12.5982 12.9578 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3755 3.0118 6.2907 6.5475 10.1988 11.9028 12.6872 13.1509 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2485 2.6431 6.3885 6.6269 10.2761 11.6064 12.4192 13.7608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1117 2.2890 6.4995 6.7090 10.2943 11.3805 12.1636 14.3922 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9694 1.9559 6.6191 6.7905 10.2283 11.2547 11.9300 14.9888 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8252 1.6540 6.7388 6.8671 10.0905 11.2232 11.7237 15.3852 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6887 1.3932 6.8508 6.9341 9.9278 11.2424 11.5535 15.4377 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5708 1.1883 6.9450 6.9859 9.7831 11.2773 11.4234 15.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4911 1.0543 7.0085 7.0196 9.6778 11.3064 11.3442 15.2876 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0378 0.7634 5.2513 5.2513 8.4395 8.6083 18.0779 18.0779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4169 1.1829 5.2823 5.2823 8.4000 8.7396 17.6637 17.6637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7800 1.6152 5.3341 5.3341 8.3923 8.9024 17.2076 17.2076 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1265 2.0542 5.4060 5.4060 8.4084 9.0993 16.7381 16.7381 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4543 2.5007 5.4982 5.4982 8.4549 9.3310 16.2692 16.2692 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7647 2.9515 5.6096 5.6096 8.5214 9.5964 15.7987 15.7987 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0583 3.4061 5.7412 5.7412 8.6119 9.8943 15.3311 15.3311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3300 3.8669 5.8926 5.8926 8.7265 10.2280 14.8754 14.8754 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5838 4.3252 6.0619 6.0619 8.8620 10.5936 14.4193 14.4193 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8149 4.7824 6.2494 6.2494 9.0174 10.9873 13.9687 13.9687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0249 5.2369 6.4540 6.4540 9.1901 11.4018 13.5242 13.5242 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2146 5.6868 6.6741 6.6741 9.3767 11.8202 13.0851 13.0851 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3808 6.1336 6.9083 6.9083 9.5745 12.2185 12.6643 12.6643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5262 6.5666 7.1532 7.1532 9.7778 12.2498 12.2498 12.5217 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6488 6.9854 7.4045 7.4045 9.9825 11.8529 11.8529 12.6131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7499 7.3803 7.6562 7.6562 10.1752 11.4815 11.4815 12.4733 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8286 7.7381 7.8968 7.8968 10.3473 11.1470 11.1470 12.2150 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8849 8.0360 8.1074 8.1074 10.4856 10.8690 10.8690 11.9519 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9173 8.2420 8.2596 8.2596 10.5763 10.6778 10.6778 11.7583 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9286 8.3159 8.3159 8.3159 10.6079 10.6079 10.6079 11.6866 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0943 0.6278 5.2264 5.2284 8.4903 8.6015 18.1104 18.1712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1551 0.9061 5.1817 5.1973 8.5472 8.7633 17.6233 17.9302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3901 1.1867 5.1097 5.1596 8.6752 8.9861 16.9901 17.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6095 1.4636 5.0171 5.1295 8.8658 9.2587 16.3048 17.3543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8126 1.7289 4.9119 5.1215 9.1090 9.5769 15.6043 17.0456 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9985 1.9716 4.8012 5.1489 9.3960 9.9323 14.9047 16.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1655 2.1851 4.6915 5.2246 9.7200 10.3212 14.2177 16.3861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3137 2.3591 4.5871 5.3569 10.0741 10.7377 13.5507 16.0324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4431 2.4913 4.4913 5.5472 10.4521 11.1739 12.9158 15.6585 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5534 2.5844 4.4071 5.7880 10.8530 11.6093 12.3399 15.2659 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6428 2.6465 4.3370 6.0641 11.2725 11.6416 12.2370 14.8595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7139 2.6834 4.2803 6.3500 11.1861 11.7027 12.6985 14.4316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7644 2.7041 4.2396 6.6135 10.7837 12.1398 13.2183 13.9962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7947 2.7144 4.2149 6.8057 10.5062 12.5736 13.5640 13.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7947 2.7144 4.2149 6.8057 10.5062 12.5736 13.5640 13.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7644 2.7041 4.2396 6.6135 10.7837 12.1398 13.2183 13.9962 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7139 2.6834 4.2803 6.3500 11.1861 11.7027 12.6985 14.4316 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6428 2.6465 4.3370 6.0641 11.2725 11.6416 12.2370 14.8595 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5534 2.5844 4.4071 5.7880 10.8530 11.6093 12.3399 15.2659 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4431 2.4913 4.4913 5.5472 10.4521 11.1739 12.9158 15.6585 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3137 2.3591 4.5871 5.3569 10.0741 10.7377 13.5507 16.0324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1655 2.1851 4.6915 5.2246 9.7200 10.3212 14.2177 16.3861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9985 1.9716 4.8012 5.1489 9.3960 9.9323 14.9047 16.7224 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8126 1.7289 4.9119 5.1215 9.1090 9.5769 15.6043 17.0456 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6095 1.4636 5.0171 5.1295 8.8658 9.2587 16.3048 17.3543 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3901 1.1867 5.1097 5.1596 8.6752 8.9861 16.9901 17.6502 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1551 0.9061 5.1817 5.1973 8.5472 8.7633 17.6233 17.9302 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0943 0.6278 5.2264 5.2284 8.4903 8.6015 18.1104 18.1712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9286 8.3159 8.3159 8.3159 10.6079 10.6079 10.6079 11.6866 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9205 8.2089 8.2992 8.2992 10.6313 10.6313 10.6387 11.7430 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8951 7.9288 8.2515 8.2515 10.6890 10.6985 10.6985 11.9190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8540 7.5414 8.1778 8.1778 10.7015 10.8010 10.8010 12.2079 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7951 7.0974 8.0879 8.0879 10.6673 10.9290 10.9290 12.5744 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7195 6.6245 7.9875 7.9875 10.6007 11.0702 11.0702 12.9821 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6276 6.1385 7.8824 7.8824 10.5154 11.2125 11.2125 13.4073 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5198 5.6488 7.7768 7.7768 10.4227 11.3431 11.3431 13.8365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3952 5.1619 7.6739 7.6739 10.3277 11.4528 11.4528 14.2606 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2569 4.6808 7.5755 7.5755 10.2273 11.5313 11.5313 14.6702 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.1031 4.2077 7.4833 7.4833 10.1297 11.5756 11.5756 15.0493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9367 3.7476 7.3998 7.3998 10.0432 11.5903 11.5903 15.3642 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7568 3.3051 7.3232 7.3232 9.9631 11.5770 11.5770 15.5497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5662 2.8810 7.2551 7.2551 9.8913 11.5451 11.5451 15.5894 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3675 2.4787 7.1959 7.1959 9.8282 11.5027 11.5027 15.5469 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1656 2.1028 7.1457 7.1457 9.7720 11.4562 11.4562 15.4760 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9637 1.7603 7.1048 7.1048 9.7279 11.4123 11.4123 15.4052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7763 1.4614 7.0720 7.0720 9.6934 11.3711 11.3711 15.3440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6137 1.2228 7.0495 7.0495 9.6691 11.3418 11.3418 15.2991 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.5028 1.0637 7.0357 7.0357 9.6477 11.3235 11.3235 15.2706 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4911 1.0543 7.0085 7.0196 9.6778 11.3064 11.3442 15.2876 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5708 1.1883 6.9450 6.9859 9.7831 11.2773 11.4234 15.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6887 1.3932 6.8508 6.9341 9.9278 11.2424 11.5535 15.4377 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8252 1.6540 6.7388 6.8671 10.0905 11.2232 11.7237 15.3852 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9694 1.9559 6.6191 6.7905 10.2283 11.2547 11.9300 14.9888 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1117 2.2890 6.4995 6.7090 10.2943 11.3805 12.1636 14.3922 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2485 2.6431 6.3885 6.6269 10.2761 11.6064 12.4192 13.7608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3755 3.0118 6.2907 6.5475 10.1988 11.9028 12.6872 13.1509 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4883 3.3831 6.2110 6.4740 10.0763 12.2264 12.5982 12.9578 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5860 3.7466 6.1549 6.4090 9.9165 12.0562 12.6279 13.2215 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6674 4.0849 6.1274 6.3529 9.7187 11.6507 12.9841 13.4604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7313 4.3778 6.1356 6.3083 9.4903 11.3425 13.3372 13.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7778 4.6013 6.1750 6.2758 9.2608 11.1377 13.6521 13.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8056 4.7374 6.2256 6.2560 9.0846 11.0236 13.8817 13.9334 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8149 4.7824 6.2494 6.2494 9.0174 10.9873 13.9687 13.9687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.8056 4.7374 6.2256 6.2560 9.0846 11.0236 13.8817 13.9334 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7778 4.6013 6.1750 6.2758 9.2608 11.1377 13.6521 13.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7313 4.3778 6.1356 6.3083 9.4903 11.3425 13.3372 13.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6674 4.0849 6.1274 6.3529 9.7187 11.6507 12.9841 13.4604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5860 3.7466 6.1549 6.4090 9.9165 12.0562 12.6279 13.2215 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4883 3.3831 6.2110 6.4740 10.0763 12.2264 12.5982 12.9578 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3755 3.0118 6.2907 6.5475 10.1988 11.9028 12.6872 13.1509 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2485 2.6431 6.3885 6.6269 10.2761 11.6064 12.4192 13.7608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1117 2.2890 6.4995 6.7090 10.2943 11.3805 12.1636 14.3922 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9694 1.9559 6.6191 6.7905 10.2283 11.2547 11.9300 14.9888 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8252 1.6540 6.7388 6.8671 10.0905 11.2232 11.7237 15.3852 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6887 1.3932 6.8508 6.9341 9.9278 11.2424 11.5535 15.4377 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5708 1.1883 6.9450 6.9859 9.7831 11.2773 11.4234 15.3593 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4911 1.0543 7.0085 7.0196 9.6778 11.3064 11.3442 15.2876 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1599 0.5600 5.1985 5.2482 8.4960 8.5971 18.1673 18.1926 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0267 0.7694 5.0821 5.2700 8.5190 8.7909 17.8476 17.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.2026 0.9806 4.9174 5.3060 8.5641 9.0811 17.4168 17.5214 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3669 1.1884 4.7332 5.3564 8.6298 9.4438 16.9385 17.0539 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5196 1.3834 4.5548 5.4201 8.7121 9.8604 16.4349 16.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6597 1.5570 4.4062 5.4977 8.8127 10.3194 15.9374 16.0234 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7874 1.6921 4.3091 5.5876 8.9319 10.8140 15.4391 15.4905 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.9023 1.7753 4.2832 5.6902 9.0662 11.3348 14.9521 14.9581 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -1.0049 1.7987 4.3397 5.8040 9.2158 11.8765 14.4316 14.4796 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0968 1.7653 4.4762 5.9279 9.3789 12.4288 13.9205 14.0239 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1752 1.6906 4.6801 6.0606 9.5524 12.9318 13.4837 13.5910 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2424 1.5925 4.9345 6.1997 9.7325 12.8134 13.1807 13.6994 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2990 1.4826 5.2252 6.3427 9.9126 12.3709 12.7992 14.2656 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3469 1.3728 5.5398 6.4861 10.0790 11.9402 12.4498 14.8418 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3848 1.2697 5.8644 6.6252 10.2001 11.5646 12.1327 15.3562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4148 1.1796 6.1895 6.7546 10.2221 11.3106 11.8575 15.6324 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4359 1.1066 6.4990 6.8672 10.0968 11.2260 11.6313 15.5803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4507 1.0521 6.7681 6.9547 9.8885 11.2514 11.4589 15.4264 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4596 1.0187 6.9598 7.0115 9.7117 11.2970 11.3532 15.3052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7980 2.6326 4.3085 6.8812 10.4114 12.7915 13.0738 14.3842 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7781 2.4267 4.5634 6.8912 10.4240 12.5902 12.7090 14.7717 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7474 2.1747 4.8983 6.9070 10.4401 12.3209 12.3491 15.1961 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.7048 1.9157 5.2713 6.9279 10.4470 11.9553 12.1075 15.5849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6539 1.6705 5.6596 6.9516 10.4172 11.6455 11.8840 15.8287 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.6014 1.4500 6.0449 6.9744 10.3111 11.4324 11.6867 15.8105 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5488 1.2657 6.4088 6.9968 10.1221 11.3335 11.5288 15.6332 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.5031 1.1259 6.7236 7.0152 9.8982 11.3099 11.4126 15.4429 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4732 1.0376 6.9476 7.0270 9.7132 11.3128 11.3413 15.3087 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4525 1.0140 6.9304 7.0103 9.7328 11.2948 11.3590 15.3186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4226 1.0333 6.6686 6.9483 9.9551 11.2380 11.4928 15.4781 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3735 1.0644 6.3161 6.8445 10.2195 11.1604 11.7361 15.6974 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.3053 1.1050 5.9249 6.7006 10.4640 11.0867 12.1010 15.9016 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2145 1.1546 5.5260 6.5200 10.6765 11.0342 12.5766 15.9809 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1076 1.2068 5.1362 6.3067 10.8624 11.0128 13.1275 15.8690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9804 1.2583 4.7701 6.0678 11.0276 11.0396 13.7366 15.4046 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8362 1.2998 4.4421 5.8105 11.0798 11.2201 14.3839 14.9616 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6749 1.3199 4.1654 5.5421 11.1654 11.4079 14.5396 14.9542 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4967 1.3051 3.9560 5.2697 11.2871 11.6065 14.1453 14.6057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.3046 1.2426 3.8266 4.9999 11.4384 11.8146 13.7718 14.2621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0987 1.1291 3.7819 4.7395 11.6182 12.0300 13.4364 13.9322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1159 0.9682 3.8173 4.4935 11.8197 12.2253 13.1537 13.6128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3377 0.7744 3.9198 4.2694 12.0348 12.3281 13.0032 13.3254 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5584 0.5584 4.0743 4.0743 12.2317 12.2317 13.0874 13.0874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3377 0.7744 3.9198 4.2694 12.0348 12.3281 13.0032 13.3254 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1159 0.9682 3.8173 4.4935 11.8197 12.2253 13.1537 13.6128 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0987 1.1291 3.7819 4.7395 11.6182 12.0300 13.4364 13.9322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.3046 1.2426 3.8266 4.9999 11.4384 11.8146 13.7718 14.2621 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4967 1.3051 3.9560 5.2697 11.2871 11.6065 14.1453 14.6057 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6749 1.3199 4.1654 5.5421 11.1654 11.4079 14.5396 14.9542 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8362 1.2998 4.4421 5.8105 11.0798 11.2201 14.3839 14.9616 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9804 1.2583 4.7701 6.0678 11.0276 11.0396 13.7366 15.4046 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1076 1.2068 5.1362 6.3067 10.8624 11.0128 13.1275 15.8689 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2145 1.1546 5.5260 6.5200 10.6765 11.0342 12.5766 15.9809 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.3053 1.1050 5.9249 6.7006 10.4640 11.0867 12.1010 15.9016 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3735 1.0644 6.3161 6.8445 10.2195 11.1604 11.7361 15.6974 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4226 1.0333 6.6686 6.9483 9.9551 11.2380 11.4928 15.4781 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4525 1.0140 6.9304 7.0103 9.7328 11.2948 11.3590 15.3186 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4625 1.0075 7.0312 7.0312 9.6427 11.3173 11.3173 15.2610 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.5028 1.0637 7.0357 7.0357 9.6477 11.3235 11.3235 15.2706 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6137 1.2228 7.0495 7.0495 9.6691 11.3418 11.3418 15.2991 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7763 1.4614 7.0720 7.0720 9.6934 11.3711 11.3711 15.3440 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9637 1.7603 7.1048 7.1048 9.7279 11.4123 11.4123 15.4052 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1656 2.1028 7.1457 7.1457 9.7720 11.4562 11.4562 15.4760 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3675 2.4787 7.1959 7.1959 9.8282 11.5027 11.5027 15.5469 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5662 2.8810 7.2551 7.2551 9.8913 11.5451 11.5451 15.5894 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7568 3.3051 7.3232 7.3232 9.9631 11.5770 11.5770 15.5497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9367 3.7476 7.3998 7.3998 10.0432 11.5903 11.5903 15.3642 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.1031 4.2077 7.4833 7.4833 10.1297 11.5756 11.5756 15.0493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2569 4.6808 7.5755 7.5755 10.2273 11.5313 11.5313 14.6702 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3952 5.1619 7.6739 7.6739 10.3277 11.4528 11.4528 14.2606 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5198 5.6488 7.7768 7.7768 10.4227 11.3431 11.3431 13.8365 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6276 6.1385 7.8824 7.8824 10.5154 11.2125 11.2125 13.4073 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7195 6.6245 7.9875 7.9875 10.6007 11.0702 11.0702 12.9821 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7951 7.0974 8.0879 8.0879 10.6673 10.9290 10.9290 12.5744 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8540 7.5414 8.1778 8.1778 10.7015 10.8010 10.8010 12.2079 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8951 7.9288 8.2515 8.2515 10.6890 10.6985 10.6985 11.9190 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9205 8.2089 8.2992 8.2992 10.6313 10.6313 10.6387 11.7430 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9286 8.3159 8.3159 8.3159 10.6079 10.6079 10.6079 11.6866 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9173 8.2420 8.2596 8.2596 10.5763 10.6778 10.6778 11.7583 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8849 8.0360 8.1074 8.1074 10.4856 10.8690 10.8690 11.9519 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8286 7.7381 7.8968 7.8968 10.3473 11.1470 11.1470 12.2150 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7499 7.3803 7.6562 7.6562 10.1752 11.4815 11.4815 12.4733 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6488 6.9854 7.4045 7.4045 9.9825 11.8529 11.8529 12.6131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5262 6.5666 7.1532 7.1532 9.7778 12.2498 12.2498 12.5217 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3808 6.1336 6.9083 6.9083 9.5745 12.2185 12.6643 12.6643 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2146 5.6868 6.6741 6.6741 9.3767 11.8202 13.0851 13.0851 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0249 5.2369 6.4540 6.4540 9.1901 11.4018 13.5242 13.5242 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8149 4.7824 6.2494 6.2494 9.0174 10.9873 13.9687 13.9687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5838 4.3252 6.0619 6.0619 8.8620 10.5936 14.4193 14.4193 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3300 3.8669 5.8926 5.8926 8.7265 10.2280 14.8754 14.8754 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0583 3.4061 5.7412 5.7412 8.6119 9.8943 15.3311 15.3311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7647 2.9515 5.6096 5.6096 8.5214 9.5964 15.7987 15.7987 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4543 2.5007 5.4982 5.4982 8.4549 9.3310 16.2692 16.2692 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1265 2.0542 5.4060 5.4060 8.4084 9.0993 16.7381 16.7381 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7800 1.6152 5.3341 5.3341 8.3923 8.9024 17.2076 17.2076 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4169 1.1829 5.2823 5.2823 8.4000 8.7396 17.6637 17.6637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0378 0.7634 5.2513 5.2513 8.4395 8.6083 18.0779 18.0779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3561 0.3561 5.2410 5.2410 8.5087 8.5087 18.2909 18.2909 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3534 0.3667 5.1620 5.2493 8.5182 8.6190 18.1820 18.2300 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3444 0.3985 4.9547 5.2741 8.5467 8.9214 17.9021 18.0613 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3260 0.4512 4.6770 5.3153 8.5935 9.3598 17.5267 17.8151 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.2938 0.5255 4.3798 5.3728 8.6596 9.8870 17.1107 17.5206 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2412 0.6185 4.0973 5.4455 8.7421 10.4766 16.6781 17.1973 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1632 0.7369 3.8537 5.5346 8.8468 11.1130 16.2482 16.8659 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0472 0.8742 3.6634 5.6378 8.9665 11.7781 15.8149 16.4147 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.1042 1.0324 3.5368 5.7556 9.1030 12.4658 15.3943 15.9859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2925 1.2111 3.4760 5.8867 9.2549 13.1573 14.9858 15.5880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5116 1.4121 3.4792 6.0305 9.4245 13.8221 14.5935 15.2609 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7541 1.6319 3.5387 6.1850 9.6041 14.2149 14.2553 15.1895 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0112 1.8754 3.6486 6.3490 9.7968 13.8545 14.1641 14.9272 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2753 2.1362 3.8005 6.5208 9.9966 13.5113 13.8777 14.6566 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5434 2.4168 3.9880 6.6977 10.2012 13.1839 13.5670 14.4074 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8045 2.7178 4.2067 6.8778 10.4061 12.8756 13.2631 14.1865 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0584 3.0377 4.4525 7.0578 10.6039 12.5860 12.9709 13.9984 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.3022 3.3767 4.7219 7.2347 10.7866 12.3158 12.6957 13.8498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5325 3.7357 5.0117 7.4053 10.9446 12.0660 12.4392 13.7454 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7482 4.1104 5.3180 7.5631 11.0659 11.8329 12.1947 13.6867 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9485 4.5020 5.6394 7.7105 11.1478 11.6208 11.9664 13.6736 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1303 4.9112 5.9732 7.8432 11.1886 11.4323 11.7573 13.6884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2965 5.3336 6.3131 7.9574 11.1911 11.2597 11.5598 13.6884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4435 5.7704 6.6557 8.0538 11.1072 11.1689 11.3796 13.6172 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5710 6.2162 6.9948 8.1320 10.9752 11.1234 11.2149 13.4136 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6798 6.6657 7.3230 8.1942 10.8631 11.0625 11.0661 13.0808 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7694 7.1114 7.6298 8.2414 10.7713 10.9236 10.9942 12.6785 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8392 7.5390 7.9015 8.2755 10.6998 10.8008 10.9035 12.2810 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8892 7.9209 8.1201 8.2985 10.6487 10.7003 10.7876 11.9557 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9185 8.2062 8.2650 8.3116 10.6181 10.6325 10.6657 11.7529 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9286 8.3159 8.3159 8.3159 10.6079 10.6079 10.6079 11.6866 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0757 9.0345 + +! total energy = -15.47375615 Ry + estimated scf accuracy < 1.5E-09 Ry + + convergence has been achieved in 3 iterations + + Using ACE for calculation of exact exchange + + total energy = -15.47375841 Ry + Harris-Foulkes estimate = -15.47375841 Ry + est. exchange err (dexx) = 0.00000226 Ry + - averaged Fock potential = 0.90262719 Ry + + Fock energy (ACE) = -0.45123016 Ry + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 134.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 3.38E-10, avg # of iterations = 1.1 + + total cpu time spent up to now is 136.0 secs + + total energy = -15.47375852 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 2 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 5.83E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 137.3 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9245 2.8170 5.9668 6.0755 9.6334 10.9856 11.0824 14.5544 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8391 0.2229 3.1434 4.4245 9.0342 11.8623 13.3530 13.4638 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4530 1.0136 6.9298 7.0098 9.7323 11.2946 11.3587 15.3185 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9547 11.2377 11.4925 15.4779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3156 6.8440 10.2191 11.1602 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1007 15.9014 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5763 15.9806 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0126 13.1271 15.8686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9809 1.2579 4.7697 6.0674 11.0273 11.0393 13.7362 15.4042 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0795 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6754 1.3195 4.1650 5.5417 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6062 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2421 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1286 3.7815 4.7391 11.6178 12.0296 13.4361 13.9319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1154 0.9677 3.8170 4.4932 11.8194 12.2249 13.1534 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9195 4.2691 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9195 4.2691 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1154 0.9677 3.8170 4.4932 11.8194 12.2249 13.1534 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1286 3.7815 4.7391 11.6178 12.0296 13.4361 13.9319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2421 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6062 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6754 1.3195 4.1650 5.5417 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0795 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9809 1.2579 4.7697 6.0674 11.0273 11.0393 13.7362 15.4042 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0126 13.1271 15.8686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5763 15.9806 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1007 15.9014 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3156 6.8440 10.2191 11.1602 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9547 11.2377 11.4925 15.4779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4530 1.0136 6.9298 7.0098 9.7323 11.2946 11.3587 15.3185 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3732 0.3732 5.0893 5.0893 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4208 0.4208 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4522 0.4522 4.5740 4.5740 9.8768 9.8768 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4835 0.4835 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6499 14.6499 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5383 0.5383 4.1631 4.1631 11.3995 11.3995 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5543 0.5543 4.0970 4.0970 11.9217 11.9217 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5543 0.5543 4.0970 4.0970 11.9217 11.9217 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5383 0.5383 4.1631 4.1631 11.3995 11.3995 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6499 14.6499 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4835 0.4835 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4522 0.4522 4.5740 4.5740 9.8768 9.8768 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4208 0.4208 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3732 0.3732 5.0893 5.0893 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9290 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9190 8.2056 8.2644 8.3110 10.6178 10.6322 10.6654 11.7523 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8897 7.9203 8.1195 8.2979 10.6484 10.6999 10.7873 11.9551 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5385 7.9010 8.2749 10.6995 10.8005 10.9031 12.2804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7698 7.1108 7.6293 8.2408 10.7709 10.9232 10.9938 12.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3225 8.1936 10.8628 11.0621 11.0657 13.0803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2156 6.9943 8.1314 10.9749 11.1230 11.2144 13.4131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4439 5.7699 6.6553 8.0532 11.1069 11.1685 11.3792 13.6167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3331 6.3127 7.9568 11.1907 11.2594 11.5593 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1307 4.9107 5.9727 7.8426 11.1883 11.4320 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5015 5.6390 7.7099 11.1474 11.6205 11.9660 13.6732 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7486 4.1099 5.3175 7.5626 11.0656 11.8326 12.1942 13.6864 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5329 3.7352 5.0113 7.4047 10.9442 12.0657 12.4387 13.7451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.3026 3.3762 4.7216 7.2342 10.7862 12.3155 12.6952 13.8494 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0588 3.0372 4.4521 7.0573 10.6035 12.5856 12.9704 13.9980 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5438 2.4163 3.9876 6.6972 10.2009 13.1835 13.5665 14.4070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2758 2.1357 3.8001 6.5203 9.9964 13.5109 13.8772 14.6562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0117 1.8749 3.6483 6.3485 9.7965 13.8542 14.1636 14.9268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7546 1.6314 3.5384 6.1845 9.6039 14.2146 14.2549 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5121 1.4115 3.4788 6.0300 9.4242 13.8217 14.5931 15.2604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2930 1.2106 3.4757 5.8862 9.2547 13.1569 14.9855 15.5875 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.1047 1.0319 3.5365 5.7552 9.1028 12.4654 15.3940 15.9854 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0467 0.8737 3.6631 5.6374 8.9662 11.7777 15.8145 16.4142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8534 5.5342 8.8466 11.1127 16.2478 16.8665 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2407 0.6180 4.0969 5.4450 8.7419 10.4762 16.6777 17.1968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.2933 0.5250 4.3794 5.3724 8.6593 9.8867 17.1103 17.5202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3255 0.4507 4.6766 5.3149 8.5933 9.3595 17.5263 17.8146 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3439 0.3980 4.9542 5.2737 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3529 0.3662 5.1616 5.2488 8.5179 8.6187 18.1816 18.2295 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3732 0.3732 5.0893 5.0893 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4208 0.4208 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4522 0.4522 4.5740 4.5740 9.8768 9.8768 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4835 0.4835 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6499 14.6499 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5383 0.5383 4.1631 4.1631 11.3995 11.3995 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5543 0.5543 4.0970 4.0970 11.9217 11.9217 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5543 0.5543 4.0970 4.0970 11.9217 11.9217 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5383 0.5383 4.1631 4.1631 11.3995 11.3995 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6499 14.6499 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4835 0.4835 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4522 0.4522 4.5740 4.5740 9.8768 9.8768 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4208 0.4208 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3732 0.3732 5.0893 5.0893 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0938 0.6273 5.2260 5.2280 8.4901 8.6013 18.1099 18.1708 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9056 5.1813 5.1968 8.5470 8.7630 17.6229 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3906 1.1862 5.1093 5.1592 8.6749 8.9859 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1291 8.8655 9.2585 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1211 9.1087 9.5767 15.6038 17.0451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9711 4.8008 5.1485 9.3957 9.9321 14.9043 16.7220 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1659 2.1846 4.6912 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3142 2.3586 4.5867 5.3564 10.0737 10.7374 13.5503 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4435 2.4908 4.4909 5.5468 10.4518 11.1736 12.9154 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5839 4.4067 5.7876 10.8527 11.6090 12.3395 15.2654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6432 2.6459 4.3366 6.0637 11.2721 11.6413 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2799 6.3495 11.1857 11.7024 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2393 6.6130 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2146 6.8052 10.5059 12.5732 13.5635 13.7526 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2146 6.8052 10.5059 12.5732 13.5635 13.7526 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2393 6.6130 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2799 6.3495 11.1857 11.7024 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6432 2.6459 4.3366 6.0637 11.2721 11.6413 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5839 4.4067 5.7876 10.8527 11.6090 12.3395 15.2654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4435 2.4908 4.4909 5.5468 10.4518 11.1736 12.9154 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3142 2.3586 4.5867 5.3564 10.0737 10.7374 13.5503 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1659 2.1846 4.6912 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9711 4.8008 5.1485 9.3957 9.9321 14.9043 16.7220 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1211 9.1087 9.5767 15.6038 17.0451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1291 8.8655 9.2585 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3906 1.1862 5.1093 5.1592 8.6749 8.9859 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9056 5.1813 5.1968 8.5470 8.7630 17.6229 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0938 0.6273 5.2260 5.2280 8.4901 8.6013 18.1099 18.1708 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0539 7.0080 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7383 6.8666 10.0901 11.2229 11.7234 15.3850 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9698 1.9555 6.6186 6.7900 10.2278 11.2544 11.9297 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2886 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3880 6.6264 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0114 6.2902 6.5470 10.1985 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3826 6.2105 6.4735 10.0760 12.2260 12.5979 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1544 6.4085 9.9162 12.0559 12.6275 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6678 4.0844 6.1270 6.3524 9.7184 11.6504 12.9837 13.4600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7317 4.3772 6.1352 6.3079 9.4900 11.3422 13.3368 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2605 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7368 6.2252 6.2556 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8153 4.7819 6.2490 6.2490 9.0171 10.9871 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7368 6.2252 6.2556 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2605 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7317 4.3772 6.1352 6.3079 9.4900 11.3422 13.3368 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6678 4.0844 6.1270 6.3524 9.7184 11.6504 12.9837 13.4600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1544 6.4085 9.9162 12.0559 12.6275 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3826 6.2105 6.4735 10.0760 12.2260 12.5979 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0114 6.2902 6.5470 10.1985 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3880 6.6264 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2886 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9698 1.9555 6.6186 6.7900 10.2278 11.2544 11.9297 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7383 6.8666 10.0901 11.2229 11.7234 15.3850 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0539 7.0080 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0383 0.7629 5.2509 5.2509 8.4393 8.6081 18.0775 18.0775 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4174 1.1824 5.2819 5.2819 8.3997 8.7393 17.6632 17.6632 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7805 1.6146 5.3337 5.3337 8.3920 8.9022 17.2071 17.2071 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0537 5.4056 5.4056 8.4081 9.0991 16.7376 16.7376 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4548 2.5001 5.4978 5.4978 8.4547 9.3308 16.2687 16.2687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7652 2.9510 5.6092 5.6092 8.5211 9.5962 15.7982 15.7982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0588 3.4055 5.7407 5.7407 8.6116 9.8941 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3304 3.8663 5.8921 5.8921 8.7262 10.2278 14.8749 14.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5843 4.3246 6.0614 6.0614 8.8617 10.5934 14.4189 14.4189 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8153 4.7819 6.2490 6.2490 9.0171 10.9871 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0254 5.2363 6.4535 6.4535 9.1898 11.4015 13.5238 13.5238 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2151 5.6862 6.6736 6.6736 9.3764 11.8199 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3813 6.1330 6.9078 6.9078 9.5742 12.2182 12.6639 12.6639 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5266 6.5660 7.1527 7.1527 9.7775 12.2494 12.2494 12.5213 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9848 7.4039 7.4039 9.9822 11.8525 11.8525 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7503 7.3797 7.6556 7.6556 10.1749 11.4811 11.4811 12.4727 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8291 7.7375 7.8962 7.8962 10.3470 11.1466 11.1466 12.2144 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8854 8.0354 8.1068 8.1068 10.4852 10.8686 10.8686 11.9513 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9177 8.2414 8.2590 8.2590 10.5760 10.6775 10.6775 11.7577 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9290 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0938 0.6273 5.2260 5.2280 8.4901 8.6013 18.1099 18.1708 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9056 5.1813 5.1968 8.5470 8.7630 17.6229 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3906 1.1862 5.1093 5.1592 8.6749 8.9859 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1291 8.8655 9.2585 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1211 9.1087 9.5767 15.6038 17.0451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9711 4.8008 5.1485 9.3957 9.9321 14.9043 16.7220 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1659 2.1846 4.6912 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3142 2.3586 4.5867 5.3564 10.0737 10.7374 13.5503 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4435 2.4908 4.4909 5.5468 10.4518 11.1736 12.9154 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5839 4.4067 5.7876 10.8527 11.6090 12.3395 15.2654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6432 2.6459 4.3366 6.0637 11.2721 11.6413 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2799 6.3495 11.1857 11.7024 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2393 6.6130 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2146 6.8052 10.5059 12.5732 13.5635 13.7526 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2146 6.8052 10.5059 12.5732 13.5635 13.7526 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2393 6.6130 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2799 6.3495 11.1857 11.7024 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6432 2.6459 4.3366 6.0637 11.2721 11.6413 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5839 4.4067 5.7876 10.8527 11.6090 12.3395 15.2654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4435 2.4908 4.4909 5.5468 10.4518 11.1736 12.9154 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3142 2.3586 4.5867 5.3564 10.0737 10.7374 13.5503 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1659 2.1846 4.6912 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9711 4.8008 5.1485 9.3957 9.9321 14.9043 16.7220 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1211 9.1087 9.5767 15.6038 17.0451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1291 8.8655 9.2585 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3906 1.1862 5.1093 5.1592 8.6749 8.9859 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9056 5.1813 5.1968 8.5470 8.7630 17.6229 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0938 0.6273 5.2260 5.2280 8.4901 8.6013 18.1099 18.1708 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9290 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9209 8.2083 8.2986 8.2986 10.6310 10.6310 10.6384 11.7423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8956 7.9282 8.2509 8.2509 10.6887 10.6982 10.6982 11.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8545 7.5409 8.1772 8.1772 10.7011 10.8007 10.8007 12.2073 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7955 7.0969 8.0873 8.0873 10.6669 10.9286 10.9286 12.5738 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7200 6.6240 7.9869 7.9869 10.6003 11.0698 11.0698 12.9815 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6280 6.1380 7.8818 7.8818 10.5150 11.2121 11.2121 13.4067 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5203 5.6483 7.7762 7.7762 10.4223 11.3428 11.3428 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3956 5.1614 7.6733 7.6733 10.3273 11.4524 11.4524 14.2600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2573 4.6803 7.5749 7.5749 10.2269 11.5309 11.5309 14.6696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4828 7.4828 10.1293 11.5753 11.5753 15.0488 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9372 3.7471 7.3993 7.3993 10.0428 11.5899 11.5899 15.3637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3227 7.3227 9.9627 11.5767 11.5767 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5666 2.8805 7.2546 7.2546 9.8908 11.5448 11.5448 15.5891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3680 2.4783 7.1954 7.1954 9.8278 11.5024 11.5024 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1660 2.1023 7.1452 7.1452 9.7715 11.4560 11.4560 15.4758 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9642 1.7599 7.1042 7.1042 9.7275 11.4121 11.4121 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7768 1.4610 7.0715 7.0715 9.6929 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6142 1.2224 7.0489 7.0489 9.6686 11.3416 11.3416 15.2989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0352 7.0352 9.6472 11.3233 11.3233 15.2704 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0539 7.0080 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7383 6.8666 10.0901 11.2229 11.7234 15.3850 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9698 1.9555 6.6186 6.7900 10.2278 11.2544 11.9297 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2886 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3880 6.6264 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0114 6.2902 6.5470 10.1985 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3826 6.2105 6.4735 10.0760 12.2260 12.5979 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1544 6.4085 9.9162 12.0559 12.6275 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6678 4.0844 6.1270 6.3524 9.7184 11.6504 12.9837 13.4600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7317 4.3772 6.1352 6.3079 9.4900 11.3422 13.3368 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2605 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7368 6.2252 6.2556 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8153 4.7819 6.2490 6.2490 9.0171 10.9871 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7368 6.2252 6.2556 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2605 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7317 4.3772 6.1352 6.3079 9.4900 11.3422 13.3368 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6678 4.0844 6.1270 6.3524 9.7184 11.6504 12.9837 13.4600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1544 6.4085 9.9162 12.0559 12.6275 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3826 6.2105 6.4735 10.0760 12.2260 12.5979 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0114 6.2902 6.5470 10.1985 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3880 6.6264 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2886 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9698 1.9555 6.6186 6.7900 10.2278 11.2544 11.9297 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7383 6.8666 10.0901 11.2229 11.7234 15.3850 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0539 7.0080 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1981 5.2478 8.4957 8.5968 18.1669 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0272 0.7689 5.0817 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3056 8.5638 9.0808 17.4164 17.5210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3674 1.1878 4.7328 5.3559 8.6295 9.4435 16.9381 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5201 1.3829 4.5544 5.4196 8.7118 9.8601 16.4345 16.5463 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6602 1.5564 4.4058 5.4973 8.8125 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7879 1.6916 4.3088 5.5872 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.9028 1.7748 4.2828 5.6897 9.0660 11.3345 14.9517 14.9576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7982 4.3393 5.8036 9.2155 11.8762 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0973 1.7648 4.4758 5.9275 9.3786 12.4285 13.9201 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9314 13.4832 13.5907 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9341 6.1992 9.7322 12.8130 13.1804 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3705 12.7988 14.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3474 1.3724 5.5393 6.4856 10.0787 11.9398 12.4495 14.8415 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6247 10.1998 11.5643 12.1324 15.3559 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8573 15.6322 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4364 1.1062 6.4985 6.8667 10.0964 11.2257 11.6310 15.5801 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4512 1.0517 6.7676 6.9542 9.8881 11.2512 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7113 11.2967 11.3530 15.3051 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6321 4.3081 6.8807 10.4111 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4263 4.5630 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1743 4.8978 6.9065 10.4397 12.3205 12.3488 15.1957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2709 6.9273 10.4466 11.9549 12.1072 15.5845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6544 1.6701 5.6592 6.9511 10.4169 11.6451 11.8837 15.8284 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9739 10.3106 11.4321 11.6864 15.8103 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4083 6.9962 10.1216 11.3332 11.5285 15.6330 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.5036 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3126 11.3410 15.3085 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4530 1.0136 6.9298 7.0098 9.7323 11.2946 11.3587 15.3185 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9547 11.2377 11.4925 15.4779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3156 6.8440 10.2191 11.1602 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1007 15.9014 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5763 15.9806 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0126 13.1271 15.8686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9809 1.2579 4.7697 6.0674 11.0273 11.0393 13.7362 15.4042 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0795 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6754 1.3195 4.1650 5.5417 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6062 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2421 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1286 3.7815 4.7391 11.6178 12.0296 13.4361 13.9319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1154 0.9677 3.8170 4.4932 11.8194 12.2249 13.1534 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9195 4.2691 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9195 4.2691 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1154 0.9677 3.8170 4.4932 11.8194 12.2249 13.1534 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1286 3.7815 4.7391 11.6178 12.0296 13.4361 13.9319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2421 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6062 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6754 1.3195 4.1650 5.5417 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0795 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9809 1.2579 4.7697 6.0674 11.0273 11.0393 13.7362 15.4042 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0126 13.1271 15.8682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5763 15.9806 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1007 15.9014 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3156 6.8440 10.2191 11.1602 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9547 11.2377 11.4925 15.4779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4530 1.0136 6.9298 7.0098 9.7323 11.2946 11.3587 15.3185 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0071 7.0306 7.0306 9.6422 11.3170 11.3170 15.2608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0352 7.0352 9.6472 11.3233 11.3233 15.2704 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6142 1.2224 7.0489 7.0489 9.6686 11.3416 11.3416 15.2989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7768 1.4610 7.0715 7.0715 9.6929 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9642 1.7599 7.1042 7.1042 9.7275 11.4121 11.4121 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1660 2.1023 7.1452 7.1452 9.7715 11.4560 11.4560 15.4758 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3680 2.4783 7.1954 7.1954 9.8278 11.5024 11.5024 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5666 2.8805 7.2546 7.2546 9.8908 11.5448 11.5448 15.5891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3227 7.3227 9.9627 11.5767 11.5767 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9372 3.7471 7.3993 7.3993 10.0428 11.5899 11.5899 15.3637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4828 7.4828 10.1293 11.5753 11.5753 15.0488 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2573 4.6803 7.5749 7.5749 10.2269 11.5309 11.5309 14.6696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3956 5.1614 7.6733 7.6733 10.3273 11.4524 11.4524 14.2600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5203 5.6483 7.7762 7.7762 10.4223 11.3428 11.3428 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6280 6.1380 7.8818 7.8818 10.5150 11.2121 11.2121 13.4067 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7200 6.6240 7.9869 7.9869 10.6003 11.0698 11.0698 12.9815 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7955 7.0969 8.0873 8.0873 10.6669 10.9286 10.9286 12.5738 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8545 7.5409 8.1772 8.1772 10.7011 10.8007 10.8007 12.2073 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8956 7.9282 8.2509 8.2509 10.6887 10.6982 10.6982 11.9184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9209 8.2083 8.2986 8.2986 10.6310 10.6310 10.6384 11.7423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9290 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9177 8.2414 8.2590 8.2590 10.5760 10.6775 10.6775 11.7577 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8854 8.0354 8.1068 8.1068 10.4852 10.8686 10.8686 11.9513 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8291 7.7375 7.8962 7.8962 10.3470 11.1466 11.1466 12.2144 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7503 7.3797 7.6556 7.6556 10.1749 11.4811 11.4811 12.4727 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9848 7.4039 7.4039 9.9822 11.8525 11.8525 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5266 6.5660 7.1527 7.1527 9.7775 12.2494 12.2494 12.5213 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3813 6.1330 6.9078 6.9078 9.5742 12.2182 12.6639 12.6639 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2151 5.6862 6.6736 6.6736 9.3764 11.8199 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0254 5.2363 6.4535 6.4535 9.1898 11.4015 13.5238 13.5238 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8153 4.7819 6.2490 6.2490 9.0171 10.9871 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5843 4.3246 6.0614 6.0614 8.8617 10.5934 14.4189 14.4189 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3304 3.8663 5.8921 5.8921 8.7262 10.2278 14.8749 14.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0588 3.4055 5.7407 5.7407 8.6116 9.8941 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7652 2.9510 5.6092 5.6092 8.5211 9.5962 15.7982 15.7982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4548 2.5001 5.4978 5.4978 8.4547 9.3308 16.2687 16.2687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0537 5.4056 5.4056 8.4081 9.0991 16.7376 16.7376 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7805 1.6146 5.3337 5.3337 8.3920 8.9022 17.2071 17.2071 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4174 1.1824 5.2819 5.2819 8.3997 8.7393 17.6632 17.6632 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0383 0.7629 5.2509 5.2509 8.4393 8.6081 18.0775 18.0775 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3556 0.3556 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3529 0.3662 5.1616 5.2488 8.5179 8.6187 18.1816 18.2295 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3439 0.3980 4.9542 5.2737 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3255 0.4507 4.6766 5.3149 8.5933 9.3595 17.5263 17.8146 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.2933 0.5250 4.3794 5.3724 8.6593 9.8867 17.1103 17.5202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2407 0.6180 4.0969 5.4450 8.7419 10.4762 16.6777 17.1968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8534 5.5342 8.8466 11.1127 16.2478 16.8654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0467 0.8737 3.6631 5.6374 8.9662 11.7777 15.8145 16.4142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.1047 1.0319 3.5365 5.7552 9.1028 12.4654 15.3940 15.9854 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2930 1.2106 3.4757 5.8862 9.2547 13.1569 14.9855 15.5875 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5121 1.4115 3.4788 6.0300 9.4242 13.8217 14.5931 15.2604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7546 1.6314 3.5384 6.1845 9.6039 14.2146 14.2549 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0117 1.8749 3.6483 6.3485 9.7965 13.8542 14.1636 14.9268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2758 2.1357 3.8001 6.5203 9.9964 13.5109 13.8772 14.6562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5438 2.4163 3.9876 6.6972 10.2009 13.1835 13.5665 14.4070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2626 14.1861 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0588 3.0372 4.4521 7.0573 10.6035 12.5856 12.9704 13.9980 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.3026 3.3762 4.7216 7.2342 10.7862 12.3155 12.6952 13.8494 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5329 3.7352 5.0113 7.4047 10.9442 12.0657 12.4387 13.7451 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7486 4.1099 5.3175 7.5626 11.0656 11.8326 12.1942 13.6864 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5015 5.6390 7.7099 11.1474 11.6205 11.9660 13.6732 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1307 4.9107 5.9727 7.8426 11.1883 11.4320 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3331 6.3127 7.9568 11.1907 11.2594 11.5593 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4439 5.7699 6.6553 8.0532 11.1069 11.1685 11.3792 13.6167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2156 6.9943 8.1314 10.9749 11.1230 11.2144 13.4131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3225 8.1936 10.8628 11.0621 11.0657 13.0803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7698 7.1108 7.6293 8.2408 10.7709 10.9232 10.9938 12.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5385 7.9010 8.2749 10.6995 10.8005 10.9031 12.2804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8897 7.9203 8.1195 8.2979 10.6484 10.6999 10.7873 11.9551 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9190 8.2056 8.2644 8.3110 10.6178 10.6322 10.6654 11.7523 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9290 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0755 9.0342 + +! total energy = -15.47375853 Ry + estimated scf accuracy < 2.2E-10 Ry + + convergence has been achieved in 2 iterations + + Using ACE for calculation of exact exchange + BEWARE: negative dexx: -0.130E-06 + + total energy = -15.47375840 Ry + Harris-Foulkes estimate = -15.47375840 Ry + est. exchange err (dexx) = 0.00000013 Ry + - averaged Fock potential = 0.90244567 Ry + + Fock energy (ACE) = -0.45121538 Ry + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 170.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 5.83E-10, avg # of iterations = 1.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 3.31E-12, avg # of iterations = 4.2 + + total cpu time spent up to now is 173.8 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9246 2.8170 5.9667 6.0755 9.6334 10.9856 11.0824 14.5544 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8391 0.2229 3.1434 4.4244 9.0341 11.8622 13.3529 13.4637 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0098 9.7323 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3155 6.8439 10.2190 11.1601 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0125 13.1271 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0794 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1650 5.5416 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2420 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1285 3.7815 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9194 4.2690 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9194 4.2690 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1285 3.7815 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2420 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1650 5.5416 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0794 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0125 13.1271 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3155 6.8439 10.2190 11.1601 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0098 9.7323 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0970 4.0970 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0970 4.0970 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9190 8.2056 8.2644 8.3110 10.6178 10.6321 10.6654 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8897 7.9202 8.1195 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5384 7.9009 8.2749 10.6995 10.8004 10.9031 12.2804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7698 7.1108 7.6293 8.2407 10.7709 10.9232 10.9938 12.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3225 8.1935 10.8627 11.0621 11.0657 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2156 6.9942 8.1314 10.9749 11.1229 11.2144 13.4131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4439 5.7698 6.6553 8.0532 11.1069 11.1685 11.3791 13.6167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9568 11.1906 11.2593 11.5593 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9107 5.9727 7.8426 11.1882 11.4320 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5015 5.6390 7.7099 11.1474 11.6204 11.9659 13.6732 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1099 5.3175 7.5625 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4047 10.9442 12.0657 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2342 10.7862 12.3154 12.6952 13.8494 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0372 4.4520 7.0573 10.6035 12.5856 12.9704 13.9980 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9876 6.6972 10.2009 13.1835 13.5664 14.4070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2758 2.1357 3.8001 6.5203 9.9963 13.5109 13.8771 14.6562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3485 9.7965 13.8542 14.1636 14.9268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7546 1.6314 3.5384 6.1845 9.6038 14.2146 14.2548 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4115 3.4788 6.0300 9.4242 13.8216 14.5931 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2106 3.4757 5.8862 9.2546 13.1569 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.1047 1.0319 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0467 0.8736 3.6631 5.6373 8.9662 11.7777 15.8145 16.4142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8534 5.5341 8.8465 11.1126 16.2478 16.8663 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2407 0.6180 4.0969 5.4450 8.7418 10.4762 16.6776 17.1968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3794 5.3723 8.6593 9.8866 17.1103 17.5202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3255 0.4507 4.6766 5.3149 8.5932 9.3595 17.5263 17.8146 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3980 4.9542 5.2737 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1616 5.2488 8.5179 8.6187 18.1815 18.2295 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0970 4.0970 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0970 4.0970 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5135 0.5135 4.2690 4.2690 10.8661 10.8661 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3538 10.3538 15.3100 15.3100 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9803 15.9803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7533 4.7533 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8304 17.8304 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2001 5.2001 8.5765 8.5765 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4901 8.6012 18.1099 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9055 5.1813 5.1968 8.5469 8.7630 17.6228 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1093 5.1592 8.6749 8.9858 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4909 5.5467 10.4517 11.1736 12.9153 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5838 4.4067 5.7875 10.8527 11.6089 12.3395 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6459 4.3365 6.0636 11.2721 11.6412 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2798 6.3495 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2392 6.6129 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2145 6.8052 10.5059 12.5732 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2145 6.8052 10.5059 12.5732 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2392 6.6129 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2798 6.3495 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6459 4.3365 6.0636 11.2721 11.6412 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5838 4.4067 5.7875 10.8527 11.6089 12.3395 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4909 5.5467 10.4517 11.1736 12.9153 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1093 5.1592 8.6749 8.9858 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9055 5.1813 5.1968 8.5469 8.7630 17.6228 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4901 8.6012 18.1099 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7234 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9555 6.6186 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3879 6.6263 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0113 6.2901 6.5469 10.1984 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3825 6.2105 6.4735 10.0759 12.2260 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1543 6.4085 9.9162 12.0559 12.6274 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6504 12.9837 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3772 6.1351 6.3078 9.4900 11.3422 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2604 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2604 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3772 6.1351 6.3078 9.4900 11.3422 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6504 12.9837 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1543 6.4085 9.9162 12.0559 12.6274 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3825 6.2105 6.4735 10.0759 12.2260 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0113 6.2901 6.5469 10.1984 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3879 6.6263 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9555 6.6186 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7234 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0383 0.7629 5.2508 5.2508 8.4393 8.6081 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1824 5.2818 5.2818 8.3997 8.7393 17.6632 17.6632 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7805 1.6146 5.3337 5.3337 8.3920 8.9022 17.2071 17.2071 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0536 5.4056 5.4056 8.4081 9.0991 16.7376 16.7376 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4548 2.5001 5.4977 5.4977 8.4546 9.3307 16.2687 16.2687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7652 2.9509 5.6092 5.6092 8.5211 9.5961 15.7982 15.7982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0588 3.4055 5.7407 5.7407 8.6116 9.8940 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8921 5.8921 8.7262 10.2278 14.8749 14.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5843 4.3246 6.0613 6.0613 8.8617 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0254 5.2363 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2151 5.6861 6.6735 6.6735 9.3764 11.8198 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3813 6.1330 6.9077 6.9077 9.5742 12.2182 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5266 6.5659 7.1526 7.1526 9.7775 12.2494 12.2494 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9848 7.4039 7.4039 9.9822 11.8524 11.8524 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3796 7.6556 7.6556 10.1748 11.4810 11.4810 12.4727 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8291 7.7374 7.8962 7.8962 10.3470 11.1466 11.1466 12.2144 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8854 8.0354 8.1068 8.1068 10.4852 10.8686 10.8686 11.9513 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2413 8.2589 8.2589 10.5760 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4901 8.6012 18.1099 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9055 5.1813 5.1968 8.5469 8.7630 17.6228 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1093 5.1592 8.6749 8.9858 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4909 5.5467 10.4517 11.1736 12.9153 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5838 4.4067 5.7875 10.8527 11.6089 12.3395 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6459 4.3365 6.0636 11.2721 11.6412 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2798 6.3495 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2392 6.6129 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2145 6.8052 10.5059 12.5732 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7139 4.2145 6.8052 10.5059 12.5732 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7649 2.7035 4.2392 6.6129 10.7833 12.1394 13.2180 13.9957 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7144 2.6828 4.2798 6.3495 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6459 4.3365 6.0636 11.2721 11.6412 12.2367 14.8590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5539 2.5838 4.4067 5.7875 10.8527 11.6089 12.3395 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4909 5.5467 10.4517 11.1736 12.9153 15.6580 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7197 10.3209 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9990 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9115 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6100 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1093 5.1592 8.6749 8.9858 16.9896 17.6497 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1556 0.9055 5.1813 5.1968 8.5469 8.7630 17.6228 17.9298 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4901 8.6012 18.1099 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9210 8.2083 8.2985 8.2985 10.6310 10.6310 10.6384 11.7423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8956 7.9281 8.2508 8.2508 10.6887 10.6982 10.6982 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8545 7.5408 8.1772 8.1772 10.7011 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6669 10.9286 10.9286 12.5738 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7200 6.6239 7.9869 7.9869 10.6003 11.0698 11.0698 12.9815 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6281 6.1380 7.8818 7.8818 10.5149 11.2121 11.2121 13.4067 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5203 5.6483 7.7762 7.7762 10.4222 11.3427 11.3427 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6733 7.6733 10.3272 11.4524 11.4524 14.2600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2574 4.6803 7.5749 7.5749 10.2268 11.5309 11.5309 14.6696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4827 7.4827 10.1292 11.5753 11.5753 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9372 3.7471 7.3992 7.3992 10.0427 11.5899 11.5899 15.3637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3226 7.3226 9.9627 11.5767 11.5767 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5667 2.8805 7.2546 7.2546 9.8908 11.5448 11.5448 15.5891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3680 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7715 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9643 1.7599 7.1042 7.1042 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7768 1.4609 7.0714 7.0714 9.6929 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6142 1.2224 7.0489 7.0489 9.6685 11.3416 11.3416 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0352 7.0352 9.6472 11.3232 11.3232 15.2704 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7234 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9555 6.6186 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3879 6.6263 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0113 6.2901 6.5469 10.1984 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3825 6.2105 6.4735 10.0759 12.2260 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1543 6.4085 9.9162 12.0559 12.6274 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6504 12.9837 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3772 6.1351 6.3078 9.4900 11.3422 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2604 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0843 11.0234 13.8812 13.9329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7783 4.6007 6.1745 6.2753 9.2604 11.1375 13.6516 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3772 6.1351 6.3078 9.4900 11.3422 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6504 12.9837 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5865 3.7461 6.1543 6.4085 9.9162 12.0559 12.6274 13.2211 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4888 3.3825 6.2105 6.4735 10.0759 12.2260 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3760 3.0113 6.2901 6.5469 10.1984 11.9024 12.6869 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2490 2.6426 6.3879 6.6263 10.2757 11.6060 12.4188 13.7605 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4990 6.7085 10.2939 11.3802 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9555 6.6186 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7234 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6892 1.3927 6.8502 6.9336 9.9273 11.2421 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5713 1.1879 6.9444 6.9854 9.7826 11.2771 11.4231 15.3591 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1594 0.5595 5.1980 5.2478 8.4957 8.5968 18.1668 18.1921 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2695 8.5187 8.7906 17.8471 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.2031 0.9800 4.9170 5.3055 8.5638 9.0807 17.4164 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1878 4.7328 5.3559 8.6295 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4196 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5564 4.4058 5.4972 8.8124 10.3191 15.9370 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6916 4.3087 5.5871 8.9316 10.8136 15.4387 15.4900 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7748 4.2828 5.6897 9.0659 11.3344 14.9517 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4311 14.4793 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4758 5.9274 9.3786 12.4285 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1757 1.6901 4.6796 6.0601 9.5521 12.9313 13.4832 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2429 1.5920 4.9340 6.1992 9.7321 12.8129 13.1803 13.6990 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4821 5.2247 6.3422 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4495 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2693 5.8639 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4153 1.1792 6.1890 6.7540 10.2217 11.3103 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1062 6.4985 6.8667 10.0963 11.2257 11.6310 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0517 6.7675 6.9541 9.8880 11.2511 11.4587 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4601 1.0183 6.9592 7.0110 9.7112 11.2967 11.3530 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7985 2.6320 4.3080 6.8807 10.4110 12.7911 13.0733 14.3838 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7786 2.4262 4.5629 6.8907 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7479 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.7053 1.9153 5.2708 6.9273 10.4466 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6701 5.6591 6.9511 10.4168 11.6451 11.8837 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4496 6.0444 6.9738 10.3106 11.4321 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2653 6.4082 6.9962 10.1216 11.3332 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7231 7.0146 9.8977 11.3097 11.4123 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0372 6.9471 7.0265 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0098 9.7323 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3155 6.8439 10.2190 11.1601 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0125 13.1271 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0794 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1650 5.5416 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2420 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1285 3.7815 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9194 4.2690 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5579 0.5579 4.0739 4.0739 12.2313 12.2313 13.0870 13.0870 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3371 0.7738 3.9194 4.2690 12.0344 12.3277 13.0028 13.3250 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0992 1.1285 3.7815 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.3051 1.2420 3.8262 4.9995 11.4380 11.8142 13.7714 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4972 1.3046 3.9556 5.2693 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1650 5.5416 11.1651 11.4075 14.5392 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8367 1.2994 4.4417 5.8100 11.0794 11.2197 14.3835 14.9612 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2064 5.1357 6.3062 10.8620 11.0125 13.1271 15.8679 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2150 1.1542 5.5255 6.5195 10.6761 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.3058 1.1046 5.9244 6.7001 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0640 6.3155 6.8439 10.2190 11.1601 11.7358 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6681 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0098 9.7323 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4630 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0352 7.0352 9.6472 11.3232 11.3232 15.2704 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6142 1.2224 7.0489 7.0489 9.6685 11.3416 11.3416 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7768 1.4609 7.0714 7.0714 9.6929 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9643 1.7599 7.1042 7.1042 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7715 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3680 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5667 2.8805 7.2546 7.2546 9.8908 11.5448 11.5448 15.5891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3226 7.3226 9.9627 11.5767 11.5767 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9372 3.7471 7.3992 7.3992 10.0427 11.5899 11.5899 15.3637 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4827 7.4827 10.1292 11.5753 11.5753 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2574 4.6803 7.5749 7.5749 10.2268 11.5309 11.5309 14.6696 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6733 7.6733 10.3272 11.4524 11.4524 14.2600 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5203 5.6483 7.7762 7.7762 10.4222 11.3427 11.3427 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6281 6.1380 7.8818 7.8818 10.5149 11.2121 11.2121 13.4067 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7200 6.6239 7.9869 7.9869 10.6003 11.0698 11.0698 12.9815 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6669 10.9286 10.9286 12.5738 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8545 7.5408 8.1772 8.1772 10.7011 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8956 7.9281 8.2508 8.2508 10.6887 10.6982 10.6982 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9210 8.2083 8.2985 8.2985 10.6310 10.6310 10.6384 11.7423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2413 8.2589 8.2589 10.5760 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8854 8.0354 8.1068 8.1068 10.4852 10.8686 10.8686 11.9513 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8291 7.7374 7.8962 7.8962 10.3470 11.1466 11.1466 12.2144 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3796 7.6556 7.6556 10.1748 11.4810 11.4810 12.4727 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9848 7.4039 7.4039 9.9822 11.8524 11.8524 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5266 6.5659 7.1526 7.1526 9.7775 12.2494 12.2494 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3813 6.1330 6.9077 6.9077 9.5742 12.2182 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2151 5.6861 6.6735 6.6735 9.3764 11.8198 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0254 5.2363 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5843 4.3246 6.0613 6.0613 8.8617 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8921 5.8921 8.7262 10.2278 14.8749 14.8749 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0588 3.4055 5.7407 5.7407 8.6116 9.8940 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7652 2.9509 5.6092 5.6092 8.5211 9.5961 15.7982 15.7982 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4548 2.5001 5.4977 5.4977 8.4546 9.3307 16.2687 16.2687 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0536 5.4056 5.4056 8.4081 9.0991 16.7376 16.7376 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7805 1.6146 5.3337 5.3337 8.3920 8.9022 17.2071 17.2071 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1824 5.2818 5.2818 8.3997 8.7393 17.6632 17.6632 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0383 0.7629 5.2508 5.2508 8.4393 8.6081 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1616 5.2488 8.5179 8.6187 18.1815 18.2295 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3980 4.9542 5.2737 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3255 0.4507 4.6766 5.3149 8.5932 9.3595 17.5263 17.8146 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3794 5.3723 8.6593 9.8866 17.1103 17.5202 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2407 0.6180 4.0969 5.4450 8.7418 10.4762 16.6776 17.1968 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8534 5.5341 8.8465 11.1126 16.2478 16.8654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0467 0.8736 3.6631 5.6373 8.9662 11.7777 15.8145 16.4142 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.1047 1.0319 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2106 3.4757 5.8862 9.2546 13.1569 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4115 3.4788 6.0300 9.4242 13.8216 14.5931 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7546 1.6314 3.5384 6.1845 9.6038 14.2146 14.2548 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3485 9.7965 13.8542 14.1636 14.9268 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2758 2.1357 3.8001 6.5203 9.9963 13.5109 13.8771 14.6562 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9876 6.6972 10.2009 13.1835 13.5664 14.4070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7173 4.2063 6.8772 10.4058 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0372 4.4520 7.0573 10.6035 12.5856 12.9704 13.9980 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2342 10.7862 12.3154 12.6952 13.8494 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4047 10.9442 12.0657 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1099 5.3175 7.5625 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5015 5.6390 7.7099 11.1474 11.6204 11.9659 13.6732 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9107 5.9727 7.8426 11.1882 11.4320 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9568 11.1906 11.2593 11.5593 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4439 5.7698 6.6553 8.0532 11.1069 11.1685 11.3791 13.6167 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2156 6.9942 8.1314 10.9749 11.1229 11.2144 13.4131 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3225 8.1935 10.8627 11.0621 11.0657 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7698 7.1108 7.6293 8.2407 10.7709 10.9232 10.9938 12.6779 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5384 7.9009 8.2749 10.6995 10.8004 10.9031 12.2804 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8897 7.9202 8.1195 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9190 8.2056 8.2644 8.3110 10.6178 10.6321 10.6654 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3153 8.3153 8.3153 10.6076 10.6076 10.6076 11.6859 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0755 9.0341 + +! total energy = -15.47375840 Ry + estimated scf accuracy < 2.5E-10 Ry + + convergence has been achieved in 1 iterations + + Using ACE for calculation of exact exchange + BEWARE: negative dexx: -0.888E-07 + + total energy = -15.47375831 Ry + Harris-Foulkes estimate = -15.47375831 Ry + est. exchange err (dexx) = 0.00000009 Ry + - averaged Fock potential = 0.90242956 Ry + + Fock energy (ACE) = -0.45121410 Ry + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 208.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 3.31E-12, avg # of iterations = 2.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.71E-13, avg # of iterations = 3.6 + + total cpu time spent up to now is 212.4 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9246 2.8170 5.9667 6.0755 9.6334 10.9855 11.0823 14.5543 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8392 0.2229 3.1434 4.4244 9.0341 11.8622 13.3529 13.4637 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9297 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4232 1.0329 6.6680 6.9476 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3741 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1356 6.3061 10.8619 11.0125 13.1270 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8099 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4379 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4379 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8099 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1356 6.3061 10.8619 11.0125 13.1270 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3741 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4232 1.0329 6.6680 6.9476 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9297 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3599 0.3599 5.2000 5.2000 8.5764 8.5764 18.1843 18.1843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.3936 0.3936 4.9317 4.9317 9.0667 9.0667 17.2755 17.2755 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6422 16.6422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6422 16.6422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.3936 0.3936 4.9317 4.9317 9.0667 9.0667 17.2755 17.2755 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3599 0.3599 5.2000 5.2000 8.5764 8.5764 18.1843 18.1843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9191 8.2055 8.2643 8.3109 10.6177 10.6321 10.6653 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8898 7.9202 8.1194 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8398 7.5384 7.9009 8.2748 10.6994 10.8004 10.9031 12.2803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7699 7.1107 7.6292 8.2406 10.7709 10.9231 10.9938 12.6778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6650 7.3224 8.1934 10.8627 11.0620 11.0656 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2155 6.9942 8.1313 10.9748 11.1229 11.2143 13.4130 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4440 5.7698 6.6552 8.0531 11.1068 11.1684 11.3791 13.6166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9567 11.1906 11.2593 11.5593 13.6879 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9106 5.9727 7.8425 11.1882 11.4319 11.7567 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5014 5.6389 7.7098 11.1474 11.6204 11.9659 13.6731 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1098 5.3175 7.5624 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4046 10.9442 12.0656 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2341 10.7862 12.3154 12.6951 13.8493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0371 4.4520 7.0572 10.6035 12.5856 12.9703 13.9979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9875 6.6971 10.2009 13.1835 13.5664 14.4069 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2759 2.1356 3.8001 6.5202 9.9963 13.5109 13.8771 14.6561 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3484 9.7965 13.8541 14.1635 14.9267 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7547 1.6313 3.5383 6.1844 9.6038 14.2145 14.2548 15.1890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4114 3.4788 6.0300 9.4242 13.8216 14.5930 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2105 3.4756 5.8861 9.2546 13.1568 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.1048 1.0318 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0466 0.8736 3.6630 5.6373 8.9662 11.7776 15.8144 16.4141 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7363 3.8533 5.5341 8.8465 11.1126 16.2478 16.8655 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2406 0.6179 4.0969 5.4449 8.7418 10.4762 16.6776 17.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3793 5.3723 8.6593 9.8866 17.1103 17.5201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3254 0.4506 4.6766 5.3148 8.5932 9.3594 17.5263 17.8145 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3979 4.9542 5.2736 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1615 5.2488 8.5179 8.6187 18.1815 18.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3599 0.3599 5.2000 5.2000 8.5764 8.5764 18.1843 18.1843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.3936 0.3936 4.9317 4.9317 9.0667 9.0667 17.2755 17.2755 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6422 16.6422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6422 16.6422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.3936 0.3936 4.9317 4.9317 9.0667 9.0667 17.2755 17.2755 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3599 0.3599 5.2000 5.2000 8.5764 8.5764 18.1843 18.1843 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4629 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7282 4.9114 5.1210 9.1087 9.5766 15.6037 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4066 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2366 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6827 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6827 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2366 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4066 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7282 4.9114 5.1210 9.1087 9.5766 15.6037 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4629 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0189 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9443 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8258 1.6535 6.7382 6.8665 10.0900 11.2228 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1123 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2104 6.4734 10.0759 12.2259 12.5978 12.9573 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6006 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8062 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7817 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8062 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6006 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2104 6.4734 10.0759 12.2259 12.5978 12.9573 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1123 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8258 1.6535 6.7382 6.8665 10.0900 11.2228 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9443 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0189 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0384 0.7628 5.2508 5.2508 8.4392 8.6080 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1823 5.2818 5.2818 8.3996 8.7393 17.6631 17.6631 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7806 1.6145 5.3336 5.3336 8.3919 8.9021 17.2070 17.2070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1271 2.0536 5.4055 5.4055 8.4081 9.0990 16.7375 16.7375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4549 2.5000 5.4977 5.4977 8.4546 9.3307 16.2686 16.2686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7653 2.9509 5.6091 5.6091 8.5210 9.5961 15.7981 15.7981 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0589 3.4054 5.7406 5.7406 8.6116 9.8940 15.3305 15.3305 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8920 5.8920 8.7262 10.2278 14.8748 14.8748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5844 4.3245 6.0613 6.0613 8.8616 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7817 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0255 5.2362 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2152 5.6861 6.6735 6.6735 9.3763 11.8198 13.0845 13.0845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3814 6.1329 6.9077 6.9077 9.5742 12.2181 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5267 6.5658 7.1526 7.1526 9.7775 12.2493 12.2493 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9847 7.4039 7.4039 9.9821 11.8524 11.8524 12.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3795 7.6555 7.6555 10.1748 11.4810 11.4810 12.4726 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8292 7.7374 7.8961 7.8961 10.3469 11.1466 11.1466 12.2143 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8855 8.0353 8.1067 8.1067 10.4852 10.8686 10.8686 11.9512 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2412 8.2589 8.2589 10.5759 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4629 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7282 4.9114 5.1210 9.1087 9.5766 15.6037 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4066 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2366 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6827 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6827 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2366 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4066 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3855 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7282 4.9114 5.1210 9.1087 9.5766 15.6037 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4629 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9210 8.2082 8.2985 8.2985 10.6309 10.6309 10.6384 11.7422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8957 7.9281 8.2508 8.2508 10.6886 10.6981 10.6981 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8546 7.5408 8.1771 8.1771 10.7010 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6668 10.9286 10.9286 12.5737 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7201 6.6239 7.9868 7.9868 10.6002 11.0698 11.0698 12.9814 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6281 6.1379 7.8817 7.8817 10.5149 11.2121 11.2121 13.4066 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5203 5.6482 7.7761 7.7761 10.4222 11.3427 11.3427 13.8358 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6732 7.6732 10.3272 11.4523 11.4523 14.2599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2574 4.6802 7.5748 7.5748 10.2268 11.5309 11.5309 14.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.1037 4.2071 7.4827 7.4827 10.1292 11.5752 11.5752 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9373 3.7470 7.3992 7.3992 10.0427 11.5899 11.5899 15.3636 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7574 3.3046 7.3226 7.3226 9.9626 11.5766 11.5766 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5667 2.8804 7.2545 7.2545 9.8907 11.5448 11.5448 15.5890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3681 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7714 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9643 1.7598 7.1041 7.1041 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7769 1.4609 7.0714 7.0714 9.6928 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6143 1.2224 7.0488 7.0488 9.6685 11.3415 11.3415 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.5034 1.0633 7.0351 7.0351 9.6472 11.3232 11.3232 15.2703 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0189 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9443 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8258 1.6535 6.7382 6.8665 10.0900 11.2228 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1123 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2104 6.4734 10.0759 12.2259 12.5978 12.9573 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6006 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8062 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7817 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.8062 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6006 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2104 6.4734 10.0759 12.2259 12.5978 12.9573 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1123 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8258 1.6535 6.7382 6.8665 10.0900 11.2228 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9443 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0189 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5594 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9799 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0533 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0228 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4386 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -1.0055 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3785 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1991 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2246 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3854 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1889 6.7539 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9591 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7084 14.7712 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.6020 1.4495 6.0443 6.9738 10.3106 11.4320 11.6863 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5494 1.2652 6.4082 6.9961 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8976 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4738 1.0371 6.9470 7.0264 9.7126 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9297 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4232 1.0329 6.6680 6.9476 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3741 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1356 6.3061 10.8619 11.0125 13.1270 15.8685 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8099 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4379 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4379 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8099 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1356 6.3061 10.8619 11.0125 13.1270 15.8679 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3741 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4232 1.0329 6.6680 6.9476 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9297 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0305 7.0305 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.5034 1.0633 7.0351 7.0351 9.6472 11.3232 11.3232 15.2703 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6143 1.2224 7.0488 7.0488 9.6685 11.3415 11.3415 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7769 1.4609 7.0714 7.0714 9.6928 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9643 1.7598 7.1041 7.1041 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7714 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3681 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5667 2.8804 7.2545 7.2545 9.8907 11.5448 11.5448 15.5890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7574 3.3046 7.3226 7.3226 9.9626 11.5766 11.5766 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9373 3.7470 7.3992 7.3992 10.0427 11.5899 11.5899 15.3636 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.1037 4.2071 7.4827 7.4827 10.1292 11.5752 11.5752 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2574 4.6802 7.5748 7.5748 10.2268 11.5309 11.5309 14.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6732 7.6732 10.3272 11.4523 11.4523 14.2599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5203 5.6482 7.7761 7.7761 10.4222 11.3427 11.3427 13.8358 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6281 6.1379 7.8817 7.8817 10.5149 11.2121 11.2121 13.4066 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7201 6.6239 7.9868 7.9868 10.6002 11.0698 11.0698 12.9814 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6668 10.9286 10.9286 12.5737 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8546 7.5408 8.1771 8.1771 10.7010 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8957 7.9281 8.2508 8.2508 10.6886 10.6981 10.6981 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9210 8.2082 8.2985 8.2985 10.6309 10.6309 10.6384 11.7422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2412 8.2589 8.2589 10.5759 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8855 8.0353 8.1067 8.1067 10.4852 10.8686 10.8686 11.9512 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8292 7.7374 7.8961 7.8961 10.3469 11.1466 11.1466 12.2143 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3795 7.6555 7.6555 10.1748 11.4810 11.4810 12.4726 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9847 7.4039 7.4039 9.9821 11.8524 11.8524 12.6124 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5267 6.5658 7.1526 7.1526 9.7775 12.2493 12.2493 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3814 6.1329 6.9077 6.9077 9.5742 12.2181 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2152 5.6861 6.6735 6.6735 9.3763 11.8198 13.0845 13.0845 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0255 5.2362 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7817 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5844 4.3245 6.0613 6.0613 8.8616 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8920 5.8920 8.7262 10.2278 14.8748 14.8748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0589 3.4054 5.7406 5.7406 8.6116 9.8940 15.3305 15.3305 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7653 2.9509 5.6091 5.6091 8.5210 9.5961 15.7981 15.7981 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4549 2.5000 5.4977 5.4977 8.4546 9.3307 16.2686 16.2686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1271 2.0536 5.4055 5.4055 8.4081 9.0990 16.7375 16.7375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7806 1.6145 5.3336 5.3336 8.3919 8.9021 17.2070 17.2070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1823 5.2818 5.2818 8.3996 8.7393 17.6631 17.6631 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0384 0.7628 5.2508 5.2508 8.4392 8.6080 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2903 18.2903 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1615 5.2488 8.5179 8.6187 18.1815 18.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3979 4.9542 5.2736 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3254 0.4506 4.6766 5.3148 8.5932 9.3594 17.5263 17.8145 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3793 5.3723 8.6593 9.8866 17.1103 17.5201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2406 0.6179 4.0969 5.4449 8.7418 10.4762 16.6776 17.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7363 3.8533 5.5341 8.8465 11.1126 16.2478 16.8653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0466 0.8736 3.6630 5.6373 8.9662 11.7776 15.8144 16.4141 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.1048 1.0318 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2105 3.4756 5.8861 9.2546 13.1568 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4114 3.4788 6.0300 9.4242 13.8216 14.5930 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7547 1.6313 3.5383 6.1844 9.6038 14.2145 14.2548 15.1890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3484 9.7965 13.8541 14.1635 14.9267 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2759 2.1356 3.8001 6.5202 9.9963 13.5109 13.8771 14.6561 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9875 6.6971 10.2009 13.1835 13.5664 14.4069 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0371 4.4520 7.0572 10.6035 12.5856 12.9703 13.9979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2341 10.7862 12.3154 12.6951 13.8493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4046 10.9442 12.0656 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1098 5.3175 7.5624 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5014 5.6389 7.7098 11.1474 11.6204 11.9659 13.6731 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9106 5.9727 7.8425 11.1882 11.4319 11.7567 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9567 11.1906 11.2593 11.5593 13.6879 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4440 5.7698 6.6552 8.0531 11.1068 11.1684 11.3791 13.6166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2155 6.9942 8.1313 10.9748 11.1229 11.2143 13.4130 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6650 7.3224 8.1934 10.8627 11.0620 11.0656 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7699 7.1107 7.6292 8.2406 10.7709 10.9231 10.9938 12.6778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8398 7.5384 7.9009 8.2748 10.6994 10.8004 10.9031 12.2803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8898 7.9202 8.1194 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9191 8.2055 8.2643 8.3109 10.6177 10.6321 10.6653 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0755 9.0341 + +! total energy = -15.47375831 Ry + estimated scf accuracy < 1.5E-11 Ry + + convergence has been achieved in 1 iterations + + Using ACE for calculation of exact exchange + BEWARE: negative dexx: -0.397E-07 + + total energy = -15.47375827 Ry + Harris-Foulkes estimate = -15.47375827 Ry + est. exchange err (dexx) = 0.00000004 Ry + - averaged Fock potential = 0.90242863 Ry + + Fock energy (ACE) = -0.45121449 Ry + + EXX: now go back to refine exchange calculation + + total cpu time spent up to now is 246.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 Ry beta= 0.70 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.71E-13, avg # of iterations = 2.4 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.61E-14, avg # of iterations = 2.6 + + total cpu time spent up to now is 249.9 secs + + End of self-consistent calculation + + k =-0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -4.9246 2.8170 5.9667 6.0755 9.6334 10.9855 11.0823 14.5543 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -2.8392 0.2229 3.1434 4.4244 9.0341 11.8622 13.3529 13.4637 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750 0.9750 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250 0.9250 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250 0.7250 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.7000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6680 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1357 6.3061 10.8619 11.0125 13.1270 15.8678 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8100 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4380 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.5000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4380 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8100 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1357 6.3061 10.8619 11.0125 13.1270 15.8678 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6680 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 1.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 1.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 1.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 1.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 1.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 1.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 1.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 1.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 1.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 1.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 1.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 1.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 1.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 1.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 1.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2000 5.2000 8.5764 8.5764 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 1.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 1.0000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 1.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 1.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 1.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 1.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 1.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 1.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 1.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 1.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 1.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2000 5.2000 8.5764 8.5764 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 1.0000 ( 331 PWs) bands (ev): + + -3.9191 8.2055 8.2643 8.3109 10.6177 10.6321 10.6653 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 1.0000 ( 333 PWs) bands (ev): + + -3.8898 7.9202 8.1194 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 1.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5384 7.9009 8.2748 10.6994 10.8004 10.9031 12.2803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 1.0000 ( 333 PWs) bands (ev): + + -3.7699 7.1108 7.6292 8.2407 10.7709 10.9231 10.9938 12.6778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 1.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3224 8.1935 10.8627 11.0620 11.0656 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 1.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2155 6.9942 8.1313 10.9748 11.1229 11.2144 13.4130 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 1.0000 ( 335 PWs) bands (ev): + + -3.4440 5.7698 6.6552 8.0532 11.1068 11.1684 11.3791 13.6166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 1.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9567 11.1906 11.2593 11.5593 13.6879 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 1.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9106 5.9727 7.8425 11.1882 11.4319 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 1.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5014 5.6389 7.7098 11.1474 11.6204 11.9659 13.6731 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 1.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1098 5.3175 7.5625 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 1.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4046 10.9442 12.0656 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 1.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2341 10.7862 12.3154 12.6951 13.8493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 1.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0371 4.4520 7.0572 10.6035 12.5856 12.9703 13.9979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 1.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 1.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9875 6.6972 10.2009 13.1835 13.5664 14.4069 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 1.0000 ( 339 PWs) bands (ev): + + -1.2759 2.1356 3.8001 6.5202 9.9963 13.5109 13.8771 14.6561 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 1.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3484 9.7965 13.8541 14.1635 14.9267 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 1.0000 ( 349 PWs) bands (ev): + + -0.7547 1.6313 3.5383 6.1844 9.6038 14.2145 14.2548 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 1.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4115 3.4788 6.0300 9.4242 13.8216 14.5931 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 1.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2105 3.4757 5.8862 9.2546 13.1568 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 1.0000 ( 347 PWs) bands (ev): + + -0.1048 1.0318 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 1.0000 ( 347 PWs) bands (ev): + + 0.0466 0.8736 3.6631 5.6373 8.9662 11.7776 15.8144 16.4141 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 1.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8533 5.5341 8.8465 11.1126 16.2478 16.8654 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 1.0000 ( 353 PWs) bands (ev): + + 0.2406 0.6179 4.0969 5.4449 8.7418 10.4762 16.6776 17.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 1.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3793 5.3723 8.6593 9.8866 17.1103 17.5201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 1.0000 ( 346 PWs) bands (ev): + + 0.3254 0.4506 4.6766 5.3148 8.5932 9.3594 17.5263 17.8145 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 1.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3979 4.9542 5.2736 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 1.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1615 5.2488 8.5179 8.6187 18.1815 18.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5250 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5500 0.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5750 0.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6500 0.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6750 0.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7250 0.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7500 0.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7750 0.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8250 0.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8500 0.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9250 0.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9500 0.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9750 0.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2000 5.2000 8.5764 8.5764 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.1500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.2500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.3500 0.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.4500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5000 0.0000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.5500 0.0000 ( 348 PWs) bands (ev): + + 0.5542 0.5542 4.0969 4.0969 11.9216 11.9216 13.4247 13.4247 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6000 0.0000 ( 344 PWs) bands (ev): + + 0.5382 0.5382 4.1631 4.1631 11.3994 11.3994 14.0114 14.0114 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.6500 0.0000 ( 344 PWs) bands (ev): + + 0.5134 0.5134 4.2690 4.2690 10.8660 10.8660 14.6498 14.6498 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7000 0.0000 ( 344 PWs) bands (ev): + + 0.4834 0.4834 4.4087 4.4087 10.3537 10.3537 15.3099 15.3099 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.7500 0.0000 ( 342 PWs) bands (ev): + + 0.4521 0.4521 4.5740 4.5740 9.8767 9.8767 15.9802 15.9802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8000 0.0000 ( 346 PWs) bands (ev): + + 0.4207 0.4207 4.7532 4.7532 9.4415 9.4415 16.6423 16.6423 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.8500 0.0000 ( 346 PWs) bands (ev): + + 0.3937 0.3937 4.9317 4.9317 9.0667 9.0667 17.2756 17.2756 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + 0.3731 0.3731 5.0892 5.0892 8.7705 8.7705 17.8303 17.8303 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + 0.3600 0.3600 5.2000 5.2000 8.5764 8.5764 18.1844 18.1844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9114 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4067 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2367 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6828 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5333 0.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5667 0.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6000 0.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6828 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6333 0.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2367 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6667 0.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4067 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7000 0.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7333 0.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7667 0.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8000 0.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8333 0.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9114 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8667 0.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9000 0.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9333 0.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9667 0.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250-0.0250 0.9750 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500-0.0500 0.9500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750-0.0750 0.9250 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.9000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250-0.1250 0.8750 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500-0.1500 0.8500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750-0.1750 0.8250 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.8000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250-0.2250 0.7750 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500-0.2500 0.7500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750-0.2750 0.7250 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.7000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250-0.3250 0.6750 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500-0.3500 0.6500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750-0.3750 0.6250 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.6000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250-0.4250 0.5750 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500-0.4500 0.5500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750-0.4750 0.5250 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9444 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2105 6.4734 10.0759 12.2259 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6007 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333-0.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667-0.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6007 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000-0.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333-0.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667-0.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000-0.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2105 6.4734 10.0759 12.2259 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333-0.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667-0.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000-0.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333-0.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667-0.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000-0.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333-0.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9444 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667-0.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 1.4750 0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 1.4500 0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 1.4250 0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 1.3750 0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 1.3500 0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 1.3250 0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 1.2750 0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 1.2500 0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 1.2250 0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 1.1750 0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 1.1500 0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 1.1250 0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 1.0750 0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 1.0500 0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 1.0250 0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0500 0.0000 ( 342 PWs) bands (ev): + + -0.0384 0.7628 5.2508 5.2508 8.4392 8.6080 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1823 5.2818 5.2818 8.3996 8.7393 17.6631 17.6631 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1500 0.0000 ( 335 PWs) bands (ev): + + -0.7806 1.6146 5.3336 5.3336 8.3919 8.9021 17.2070 17.2070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0536 5.4055 5.4055 8.4081 9.0990 16.7375 16.7375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.2500 0.0000 ( 327 PWs) bands (ev): + + -1.4549 2.5000 5.4977 5.4977 8.4546 9.3307 16.2686 16.2686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3000 0.0000 ( 335 PWs) bands (ev): + + -1.7653 2.9509 5.6091 5.6091 8.5211 9.5961 15.7981 15.7981 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.3500 0.0000 ( 343 PWs) bands (ev): + + -2.0589 3.4054 5.7406 5.7406 8.6116 9.8940 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8920 5.8920 8.7262 10.2278 14.8748 14.8748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.4500 0.0000 ( 343 PWs) bands (ev): + + -2.5844 4.3245 6.0613 6.0613 8.8616 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.5500 0.0000 ( 343 PWs) bands (ev): + + -3.0255 5.2362 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6000 0.0000 ( 347 PWs) bands (ev): + + -3.2152 5.6861 6.6735 6.6735 9.3763 11.8198 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.6500 0.0000 ( 335 PWs) bands (ev): + + -3.3814 6.1329 6.9077 6.9077 9.5742 12.2181 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7000 0.0000 ( 335 PWs) bands (ev): + + -3.5267 6.5659 7.1526 7.1526 9.7775 12.2493 12.2493 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.7500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9847 7.4039 7.4039 9.9821 11.8524 11.8524 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3796 7.6555 7.6555 10.1748 11.4810 11.4810 12.4726 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.8500 0.0000 ( 335 PWs) bands (ev): + + -3.8292 7.7374 7.8961 7.8961 10.3469 11.1466 11.1466 12.2143 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9000 0.0000 ( 335 PWs) bands (ev): + + -3.8855 8.0353 8.1067 8.1067 10.4852 10.8686 10.8686 11.9512 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.9500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2413 8.2589 8.2589 10.5759 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 2.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 2.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 1.9667 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 1.9333 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 1.9000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 1.8667 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 1.8333 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9114 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 1.8000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 1.7667 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 1.7333 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 1.7000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 1.6667 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4067 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 1.6333 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2367 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 1.6000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6828 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 1.5667 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 1.5333 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667 0.0000 ( 341 PWs) bands (ev): + + -1.7952 2.7138 4.2145 6.8051 10.5058 12.5731 13.5634 13.7525 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333 0.0000 ( 341 PWs) bands (ev): + + -1.7650 2.7034 4.2392 6.6129 10.7833 12.1394 13.2179 13.9956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000 0.0000 ( 341 PWs) bands (ev): + + -1.7145 2.6828 4.2798 6.3494 11.1857 11.7023 12.6982 14.4311 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667 0.0000 ( 337 PWs) bands (ev): + + -1.6433 2.6458 4.3365 6.0636 11.2720 11.6412 12.2367 14.8589 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333 0.0000 ( 343 PWs) bands (ev): + + -1.5540 2.5838 4.4067 5.7875 10.8526 11.6089 12.3394 15.2653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000 0.0000 ( 342 PWs) bands (ev): + + -1.4436 2.4907 4.4908 5.5467 10.4517 11.1735 12.9153 15.6579 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667 0.0000 ( 340 PWs) bands (ev): + + -1.3143 2.3585 4.5867 5.3564 10.0737 10.7374 13.5502 16.0319 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333 0.0000 ( 340 PWs) bands (ev): + + -1.1660 2.1845 4.6911 5.2242 9.7196 10.3208 14.2172 16.3856 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000 0.0000 ( 342 PWs) bands (ev): + + -0.9991 1.9710 4.8007 5.1484 9.3957 9.9320 14.9042 16.7219 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667 0.0000 ( 340 PWs) bands (ev): + + -0.8131 1.7283 4.9114 5.1210 9.1087 9.5766 15.6038 17.0450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333 0.0000 ( 341 PWs) bands (ev): + + -0.6101 1.4630 5.0166 5.1290 8.8655 9.2584 16.3043 17.3537 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000 0.0000 ( 342 PWs) bands (ev): + + -0.3907 1.1861 5.1092 5.1591 8.6749 8.9858 16.9896 17.6496 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667 0.0000 ( 342 PWs) bands (ev): + + -0.1557 0.9055 5.1812 5.1968 8.5469 8.7630 17.6228 17.9297 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333 0.0000 ( 342 PWs) bands (ev): + + 0.0937 0.6272 5.2259 5.2279 8.4900 8.6012 18.1098 18.1707 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 1.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9750 0.9750 0.9750 ( 332 PWs) bands (ev): + + -3.9210 8.2082 8.2985 8.2985 10.6309 10.6309 10.6384 11.7422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9500 0.9500 0.9500 ( 332 PWs) bands (ev): + + -3.8956 7.9281 8.2508 8.2508 10.6886 10.6981 10.6981 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9250 0.9250 0.9250 ( 335 PWs) bands (ev): + + -3.8545 7.5408 8.1771 8.1771 10.7011 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.9000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6669 10.9286 10.9286 12.5737 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8750 0.8750 0.8750 ( 335 PWs) bands (ev): + + -3.7201 6.6239 7.9868 7.9868 10.6002 11.0698 11.0698 12.9814 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8500 0.8500 0.8500 ( 335 PWs) bands (ev): + + -3.6281 6.1379 7.8817 7.8817 10.5149 11.2121 11.2121 13.4066 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.8250 0.8250 ( 335 PWs) bands (ev): + + -3.5203 5.6482 7.7761 7.7761 10.4222 11.3427 11.3427 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.8000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6732 7.6732 10.3272 11.4523 11.4523 14.2599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7750 0.7750 0.7750 ( 338 PWs) bands (ev): + + -3.2574 4.6802 7.5749 7.5749 10.2268 11.5309 11.5309 14.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7500 0.7500 0.7500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4827 7.4827 10.1292 11.5752 11.5752 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7250 0.7250 0.7250 ( 344 PWs) bands (ev): + + -2.9373 3.7470 7.3992 7.3992 10.0427 11.5899 11.5899 15.3636 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.7000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3226 7.3226 9.9626 11.5766 11.5766 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6750 0.6750 0.6750 ( 344 PWs) bands (ev): + + -2.5667 2.8805 7.2545 7.2545 9.8907 11.5448 11.5448 15.5890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6500 0.6500 0.6500 ( 344 PWs) bands (ev): + + -2.3681 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6250 0.6250 0.6250 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7714 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.6000 ( 344 PWs) bands (ev): + + -1.9643 1.7599 7.1041 7.1041 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5750 0.5750 0.5750 ( 347 PWs) bands (ev): + + -1.7769 1.4609 7.0714 7.0714 9.6928 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5500 0.5500 0.5500 ( 341 PWs) bands (ev): + + -1.6143 1.2224 7.0488 7.0488 9.6685 11.3415 11.3415 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5250 0.5250 0.5250 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0351 7.0351 9.6472 11.3232 11.3232 15.2703 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.6500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.7500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.8500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.9500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0000 0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.0500 0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1000 0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.1500 0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2000 0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.2500 0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3000 0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.3500 0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4000 0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.4500 0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.5000 1.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4667 1.4667 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4333 1.4333 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9444 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.4000 1.4000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3667 1.3667 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3333 1.3333 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.3000 1.3000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2667 1.2667 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2333 1.2333 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.2000 1.2000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2105 6.4734 10.0759 12.2259 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1667 1.1667 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1333 1.1333 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1000 1.1000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0667 1.0667 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6007 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0333 1.0333 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.5000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.5000 ( 343 PWs) bands (ev): + + -2.8061 4.7367 6.2251 6.2555 9.0842 11.0233 13.8811 13.9328 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.5000 ( 343 PWs) bands (ev): + + -2.7784 4.6007 6.1744 6.2752 9.2604 11.1375 13.6515 13.8299 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.5000 ( 340 PWs) bands (ev): + + -2.7318 4.3771 6.1351 6.3078 9.4899 11.3421 13.3367 13.6690 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.5000 ( 340 PWs) bands (ev): + + -2.6679 4.0843 6.1269 6.3523 9.7183 11.6503 12.9836 13.4599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.5000 ( 335 PWs) bands (ev): + + -2.5866 3.7460 6.1543 6.4084 9.9161 12.0559 12.6274 13.2210 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.5000 ( 336 PWs) bands (ev): + + -2.4889 3.3825 6.2105 6.4734 10.0759 12.2259 12.5978 12.9574 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.5000 ( 336 PWs) bands (ev): + + -2.3761 3.0113 6.2901 6.5469 10.1984 11.9023 12.6868 13.1505 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.5000 ( 339 PWs) bands (ev): + + -2.2491 2.6425 6.3879 6.6263 10.2756 11.6060 12.4188 13.7604 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.5000 ( 339 PWs) bands (ev): + + -2.1122 2.2885 6.4989 6.7084 10.2938 11.3801 12.1633 14.3918 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.5000 ( 342 PWs) bands (ev): + + -1.9699 1.9554 6.6185 6.7899 10.2278 11.2544 11.9296 14.9884 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.5000 ( 344 PWs) bands (ev): + + -1.8257 1.6535 6.7382 6.8665 10.0900 11.2229 11.7233 15.3849 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.5000 ( 345 PWs) bands (ev): + + -1.6893 1.3927 6.8501 6.9335 9.9272 11.2420 11.5532 15.4375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.5000 ( 341 PWs) bands (ev): + + -1.5714 1.1878 6.9444 6.9853 9.7826 11.2770 11.4231 15.3590 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.5000 ( 344 PWs) bands (ev): + + -1.4917 1.0538 7.0079 7.0190 9.6773 11.3061 11.3439 15.2874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0250 0.9750-0.0250 ( 342 PWs) bands (ev): + + 0.1593 0.5595 5.1980 5.2477 8.4957 8.5968 18.1668 18.1920 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0500 0.9500-0.0500 ( 342 PWs) bands (ev): + + -0.0273 0.7688 5.0816 5.2694 8.5187 8.7906 17.8470 17.9179 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0750 0.9250-0.0750 ( 342 PWs) bands (ev): + + -0.2032 0.9800 4.9169 5.3055 8.5638 9.0807 17.4163 17.5209 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.1000 ( 340 PWs) bands (ev): + + -0.3675 1.1877 4.7328 5.3558 8.6294 9.4435 16.9380 17.0534 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1250 0.8750-0.1250 ( 343 PWs) bands (ev): + + -0.5202 1.3828 4.5543 5.4195 8.7118 9.8601 16.4345 16.5462 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1500 0.8500-0.1500 ( 342 PWs) bands (ev): + + -0.6603 1.5563 4.4058 5.4972 8.8124 10.3191 15.9369 16.0229 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1750 0.8250-0.1750 ( 342 PWs) bands (ev): + + -0.7880 1.6915 4.3087 5.5871 8.9316 10.8136 15.4387 15.4899 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.2000 ( 342 PWs) bands (ev): + + -0.9029 1.7747 4.2828 5.6896 9.0659 11.3344 14.9516 14.9575 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2250 0.7750-0.2250 ( 342 PWs) bands (ev): + + -1.0054 1.7981 4.3392 5.8035 9.2155 11.8761 14.4310 14.4792 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2500 0.7500-0.2500 ( 346 PWs) bands (ev): + + -1.0974 1.7647 4.4757 5.9274 9.3786 12.4284 13.9200 14.0235 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2750 0.7250-0.2750 ( 346 PWs) bands (ev): + + -1.1758 1.6901 4.6796 6.0600 9.5521 12.9313 13.4831 13.5906 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.3000 ( 345 PWs) bands (ev): + + -1.2430 1.5919 4.9340 6.1992 9.7321 12.8129 13.1803 13.6989 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3250 0.6750-0.3250 ( 343 PWs) bands (ev): + + -1.2995 1.4820 5.2247 6.3421 9.9123 12.3704 12.7988 14.2652 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3500 0.6500-0.3500 ( 341 PWs) bands (ev): + + -1.3475 1.3723 5.5392 6.4855 10.0787 11.9397 12.4494 14.8414 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3750 0.6250-0.3750 ( 343 PWs) bands (ev): + + -1.3853 1.2692 5.8638 6.6246 10.1997 11.5642 12.1324 15.3558 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.4000 ( 344 PWs) bands (ev): + + -1.4154 1.1791 6.1890 6.7540 10.2216 11.3102 11.8572 15.6321 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4250 0.5750-0.4250 ( 342 PWs) bands (ev): + + -1.4365 1.1061 6.4984 6.8666 10.0963 11.2256 11.6309 15.5800 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4500 0.5500-0.4500 ( 343 PWs) bands (ev): + + -1.4513 1.0516 6.7675 6.9541 9.8880 11.2511 11.4586 15.4262 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4750 0.5250-0.4750 ( 344 PWs) bands (ev): + + -1.4602 1.0182 6.9592 7.0109 9.7112 11.2966 11.3529 15.3050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.6500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.7500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8000-0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.8500-0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.9500-0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0000-0.5000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.0500-0.5000 ( 341 PWs) bands (ev): + + -1.7986 2.6320 4.3080 6.8806 10.4110 12.7911 13.0732 14.3837 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -1.7787 2.4262 4.5629 6.8906 10.4236 12.5899 12.7085 14.7713 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.1500-0.5000 ( 347 PWs) bands (ev): + + -1.7480 2.1742 4.8978 6.9064 10.4397 12.3204 12.3487 15.1956 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2000-0.5000 ( 345 PWs) bands (ev): + + -1.7054 1.9152 5.2708 6.9272 10.4465 11.9548 12.1072 15.5844 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.2500-0.5000 ( 340 PWs) bands (ev): + + -1.6545 1.6700 5.6591 6.9510 10.4168 11.6450 11.8836 15.8283 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.6019 1.4495 6.0443 6.9738 10.3106 11.4320 11.6864 15.8102 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.3500-0.5000 ( 344 PWs) bands (ev): + + -1.5493 1.2652 6.4082 6.9962 10.1215 11.3331 11.5285 15.6329 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4000-0.5000 ( 341 PWs) bands (ev): + + -1.5037 1.1255 6.7230 7.0145 9.8977 11.3096 11.4122 15.4427 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.4500-0.5000 ( 344 PWs) bands (ev): + + -1.4737 1.0371 6.9470 7.0264 9.7127 11.3125 11.3410 15.3084 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 1.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 1.4667-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 1.4333-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6680 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 1.4000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 1.3667-0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 1.3333-0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 1.3000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1357 6.3061 10.8619 11.0125 13.1270 15.8678 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 1.2667-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 1.2333-0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8100 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 1.2000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 1.1667-0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 1.1333-0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4380 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 1.1000-0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 1.0667-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 1.0333-0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000-0.5000 ( 360 PWs) bands (ev): + + 0.5578 0.5578 4.0739 4.0739 12.2312 12.2312 13.0869 13.0869 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0333 0.9667-0.5000 ( 348 PWs) bands (ev): + + 0.3370 0.7737 3.9194 4.2690 12.0343 12.3277 13.0028 13.3249 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0667 0.9333-0.5000 ( 348 PWs) bands (ev): + + 0.1153 0.9676 3.8169 4.4931 11.8193 12.2249 13.1533 13.6123 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1000 0.9000-0.5000 ( 344 PWs) bands (ev): + + -0.0993 1.1285 3.7814 4.7390 11.6178 12.0296 13.4360 13.9318 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1333 0.8667-0.5000 ( 348 PWs) bands (ev): + + -0.3052 1.2420 3.8261 4.9994 11.4380 11.8141 13.7713 14.2617 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1667 0.8333-0.5000 ( 346 PWs) bands (ev): + + -0.4973 1.3045 3.9556 5.2692 11.2867 11.6061 14.1449 14.6053 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2000 0.8000-0.5000 ( 348 PWs) bands (ev): + + -0.6755 1.3194 4.1649 5.5416 11.1651 11.4075 14.5391 14.9538 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2333 0.7667-0.5000 ( 346 PWs) bands (ev): + + -0.8368 1.2993 4.4416 5.8100 11.0794 11.2196 14.3834 14.9611 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2667 0.7333-0.5000 ( 346 PWs) bands (ev): + + -0.9810 1.2578 4.7696 6.0673 11.0273 11.0392 13.7362 15.4041 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3000 0.7000-0.5000 ( 346 PWs) bands (ev): + + -1.1082 1.2063 5.1357 6.3061 10.8619 11.0125 13.1270 15.8678 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.6667-0.5000 ( 342 PWs) bands (ev): + + -1.2151 1.1541 5.5254 6.5194 10.6760 11.0339 12.5762 15.9805 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3667 0.6333-0.5000 ( 348 PWs) bands (ev): + + -1.3059 1.1045 5.9243 6.7000 10.4635 11.0864 12.1006 15.9013 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4000 0.6000-0.5000 ( 344 PWs) bands (ev): + + -1.3740 1.0639 6.3155 6.8439 10.2190 11.1601 11.7357 15.6972 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4333 0.5667-0.5000 ( 342 PWs) bands (ev): + + -1.4231 1.0329 6.6680 6.9477 9.9546 11.2377 11.4925 15.4778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4667 0.5333-0.5000 ( 344 PWs) bands (ev): + + -1.4531 1.0135 6.9298 7.0097 9.7322 11.2945 11.3587 15.3184 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev): + + -1.4631 1.0070 7.0306 7.0306 9.6422 11.3170 11.3170 15.2607 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4750 0.4750 0.4750 ( 344 PWs) bands (ev): + + -1.5033 1.0633 7.0351 7.0351 9.6472 11.3232 11.3232 15.2703 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4500 0.4500 0.4500 ( 341 PWs) bands (ev): + + -1.6143 1.2224 7.0488 7.0488 9.6685 11.3415 11.3415 15.2988 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4250 0.4250 0.4250 ( 347 PWs) bands (ev): + + -1.7769 1.4609 7.0714 7.0714 9.6928 11.3708 11.3708 15.3438 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev): + + -1.9643 1.7599 7.1041 7.1041 9.7274 11.4120 11.4120 15.4050 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): + + -2.1661 2.1023 7.1451 7.1451 9.7714 11.4559 11.4559 15.4757 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3500 0.3500 0.3500 ( 344 PWs) bands (ev): + + -2.3681 2.4782 7.1953 7.1953 9.8277 11.5023 11.5023 15.5467 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3250 0.3250 0.3250 ( 344 PWs) bands (ev): + + -2.5667 2.8805 7.2545 7.2545 9.8907 11.5448 11.5448 15.5890 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev): + + -2.7573 3.3046 7.3226 7.3226 9.9626 11.5766 11.5766 15.5493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2750 0.2750 0.2750 ( 344 PWs) bands (ev): + + -2.9373 3.7470 7.3992 7.3992 10.0427 11.5899 11.5899 15.3636 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2500 0.2500 0.2500 ( 344 PWs) bands (ev): + + -3.1036 4.2072 7.4827 7.4827 10.1292 11.5752 11.5752 15.0487 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2250 0.2250 0.2250 ( 338 PWs) bands (ev): + + -3.2574 4.6802 7.5749 7.5749 10.2268 11.5309 11.5309 14.6695 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev): + + -3.3957 5.1614 7.6732 7.6732 10.3272 11.4523 11.4523 14.2599 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1750 0.1750 0.1750 ( 335 PWs) bands (ev): + + -3.5203 5.6482 7.7761 7.7761 10.4222 11.3427 11.3427 13.8359 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1500 0.1500 0.1500 ( 335 PWs) bands (ev): + + -3.6281 6.1379 7.8817 7.8817 10.5149 11.2121 11.2121 13.4066 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): + + -3.7201 6.6239 7.9868 7.9868 10.6002 11.0698 11.0698 12.9814 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev): + + -3.7956 7.0968 8.0872 8.0872 10.6669 10.9286 10.9286 12.5737 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0750 0.0750 0.0750 ( 335 PWs) bands (ev): + + -3.8545 7.5408 8.1771 8.1771 10.7011 10.8006 10.8006 12.2072 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0500 0.0500 0.0500 ( 332 PWs) bands (ev): + + -3.8956 7.9281 8.2508 8.2508 10.6886 10.6981 10.6981 11.9183 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0250 0.0250 0.0250 ( 332 PWs) bands (ev): + + -3.9210 8.2082 8.2985 8.2985 10.6309 10.6309 10.6384 11.7422 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0500 0.0000 ( 331 PWs) bands (ev): + + -3.9178 8.2413 8.2589 8.2589 10.5759 10.6774 10.6774 11.7576 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1000 0.0000 ( 335 PWs) bands (ev): + + -3.8855 8.0353 8.1067 8.1067 10.4852 10.8686 10.8686 11.9512 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.1500 0.0000 ( 335 PWs) bands (ev): + + -3.8292 7.7374 7.8961 7.8961 10.3469 11.1466 11.1466 12.2143 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.7504 7.3796 7.6555 7.6555 10.1748 11.4810 11.4810 12.4726 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2500 0.0000 ( 335 PWs) bands (ev): + + -3.6493 6.9847 7.4039 7.4039 9.9821 11.8524 11.8524 12.6125 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3000 0.0000 ( 335 PWs) bands (ev): + + -3.5267 6.5659 7.1526 7.1526 9.7775 12.2493 12.2493 12.5212 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.3500 0.0000 ( 335 PWs) bands (ev): + + -3.3814 6.1329 6.9077 6.9077 9.5742 12.2181 12.6638 12.6638 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4000 0.0000 ( 347 PWs) bands (ev): + + -3.2152 5.6861 6.6735 6.6735 9.3763 11.8198 13.0846 13.0846 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4500 0.0000 ( 343 PWs) bands (ev): + + -3.0255 5.2362 6.4534 6.4534 9.1897 11.4015 13.5237 13.5237 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): + + -2.8154 4.7818 6.2489 6.2489 9.0171 10.9870 13.9682 13.9682 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.5500 0.0000 ( 343 PWs) bands (ev): + + -2.5844 4.3245 6.0613 6.0613 8.8616 10.5934 14.4188 14.4188 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6000 0.0000 ( 339 PWs) bands (ev): + + -2.3305 3.8662 5.8920 5.8920 8.7262 10.2278 14.8748 14.8748 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6500 0.0000 ( 343 PWs) bands (ev): + + -2.0589 3.4054 5.7406 5.7406 8.6116 9.8940 15.3306 15.3306 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7000 0.0000 ( 335 PWs) bands (ev): + + -1.7653 2.9509 5.6091 5.6091 8.5211 9.5961 15.7981 15.7981 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7500 0.0000 ( 327 PWs) bands (ev): + + -1.4549 2.5000 5.4977 5.4977 8.4546 9.3307 16.2686 16.2686 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8000 0.0000 ( 335 PWs) bands (ev): + + -1.1270 2.0536 5.4055 5.4055 8.4081 9.0990 16.7375 16.7375 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.8500 0.0000 ( 335 PWs) bands (ev): + + -0.7806 1.6146 5.3336 5.3336 8.3919 8.9021 17.2070 17.2070 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9000 0.0000 ( 342 PWs) bands (ev): + + -0.4175 1.1823 5.2818 5.2818 8.3996 8.7393 17.6631 17.6631 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9500 0.0000 ( 342 PWs) bands (ev): + + -0.0384 0.7628 5.2508 5.2508 8.4392 8.6080 18.0774 18.0774 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0000 1.0000 0.0000 ( 342 PWs) bands (ev): + + 0.3555 0.3555 5.2405 5.2405 8.5084 8.5084 18.2904 18.2904 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9667 0.9667 0.0000 ( 342 PWs) bands (ev): + + 0.3528 0.3661 5.1615 5.2488 8.5179 8.6187 18.1815 18.2294 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9333 0.9333 0.0000 ( 342 PWs) bands (ev): + + 0.3438 0.3979 4.9542 5.2736 8.5464 8.9211 17.9016 18.0608 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9000 0.9000 0.0000 ( 346 PWs) bands (ev): + + 0.3254 0.4506 4.6766 5.3148 8.5932 9.3594 17.5263 17.8145 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8667 0.8667 0.0000 ( 347 PWs) bands (ev): + + 0.2932 0.5249 4.3793 5.3723 8.6593 9.8866 17.1103 17.5201 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8333 0.8333 0.0000 ( 353 PWs) bands (ev): + + 0.2406 0.6179 4.0969 5.4449 8.7418 10.4762 16.6776 17.1967 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8000 0.8000 0.0000 ( 341 PWs) bands (ev): + + 0.1626 0.7364 3.8533 5.5341 8.8465 11.1126 16.2478 16.8653 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7667 0.7667 0.0000 ( 347 PWs) bands (ev): + + 0.0466 0.8736 3.6631 5.6373 8.9662 11.7776 15.8144 16.4141 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7333 0.7333 0.0000 ( 347 PWs) bands (ev): + + -0.1048 1.0318 3.5364 5.7551 9.1027 12.4653 15.3939 15.9853 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7000 0.7000 0.0000 ( 351 PWs) bands (ev): + + -0.2931 1.2105 3.4757 5.8862 9.2546 13.1568 14.9854 15.5874 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667 0.6667 0.0000 ( 347 PWs) bands (ev): + + -0.5122 1.4115 3.4788 6.0300 9.4242 13.8216 14.5931 15.2603 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6333 0.6333 0.0000 ( 349 PWs) bands (ev): + + -0.7547 1.6313 3.5383 6.1844 9.6038 14.2145 14.2548 15.1891 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6000 0.6000 0.0000 ( 343 PWs) bands (ev): + + -1.0118 1.8748 3.6482 6.3484 9.7965 13.8541 14.1635 14.9267 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5667 0.5667 0.0000 ( 339 PWs) bands (ev): + + -1.2759 2.1356 3.8001 6.5202 9.9963 13.5109 13.8771 14.6561 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5333 0.5333 0.0000 ( 343 PWs) bands (ev): + + -1.5439 2.4162 3.9875 6.6972 10.2009 13.1835 13.5664 14.4069 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5000 0.5000 0.0000 ( 339 PWs) bands (ev): + + -1.8050 2.7172 4.2062 6.8772 10.4057 12.8753 13.2625 14.1860 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4667 0.4667 0.0000 ( 339 PWs) bands (ev): + + -2.0589 3.0371 4.4520 7.0572 10.6035 12.5856 12.9703 13.9979 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4333 0.4333 0.0000 ( 337 PWs) bands (ev): + + -2.3027 3.3761 4.7215 7.2341 10.7862 12.3154 12.6951 13.8493 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4000 0.4000 0.0000 ( 333 PWs) bands (ev): + + -2.5330 3.7351 5.0112 7.4046 10.9442 12.0656 12.4386 13.7450 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3667 0.3667 0.0000 ( 339 PWs) bands (ev): + + -2.7487 4.1098 5.3175 7.5625 11.0655 11.8325 12.1941 13.6863 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3333 0.3333 0.0000 ( 341 PWs) bands (ev): + + -2.9490 4.5014 5.6389 7.7098 11.1474 11.6204 11.9659 13.6731 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3000 0.3000 0.0000 ( 333 PWs) bands (ev): + + -3.1308 4.9106 5.9727 7.8425 11.1882 11.4319 11.7568 13.6880 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2667 0.2667 0.0000 ( 337 PWs) bands (ev): + + -3.2970 5.3330 6.3126 7.9567 11.1906 11.2593 11.5593 13.6879 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2333 0.2333 0.0000 ( 335 PWs) bands (ev): + + -3.4440 5.7698 6.6552 8.0532 11.1068 11.1684 11.3791 13.6166 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2000 0.2000 0.0000 ( 335 PWs) bands (ev): + + -3.5715 6.2155 6.9942 8.1313 10.9748 11.1229 11.2144 13.4130 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1667 0.1667 0.0000 ( 333 PWs) bands (ev): + + -3.6803 6.6651 7.3224 8.1935 10.8627 11.0620 11.0656 13.0802 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1333 0.1333 0.0000 ( 333 PWs) bands (ev): + + -3.7699 7.1108 7.6292 8.2407 10.7709 10.9231 10.9938 12.6778 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1000 0.1000 0.0000 ( 333 PWs) bands (ev): + + -3.8397 7.5384 7.9009 8.2748 10.6994 10.8004 10.9031 12.2803 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0667 0.0667 0.0000 ( 333 PWs) bands (ev): + + -3.8898 7.9202 8.1194 8.2978 10.6484 10.6999 10.7872 11.9550 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0333 0.0333 0.0000 ( 331 PWs) bands (ev): + + -3.9191 8.2055 8.2643 8.3109 10.6177 10.6321 10.6653 11.7522 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -3.9291 8.3152 8.3152 8.3152 10.6075 10.6075 10.6075 11.6858 + + occupation numbers + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 6.0755 9.0341 + +! total energy = -15.47375827 Ry + estimated scf accuracy < 1.3E-12 Ry + + convergence has been achieved in 1 iterations + + Using ACE for calculation of exact exchange + +!! total energy = -15.47375827 Ry + Harris-Foulkes estimate = -15.47375827 Ry + est. exchange err (dexx) = 3.5E-09 Ry + - averaged Fock potential = 0.90242888 Ry + + Fock energy (ACE) = -0.45121439 Ry + + EXX self-consistency reached + + Writing output data file /home/paulatto/espresso/tempdir/silicon.save/ + + init_run : 0.56s CPU 0.65s WALL ( 1 calls) + electrons : 36.74s CPU 44.36s WALL ( 7 calls) + + Called by init_run: + wfcinit : 0.53s CPU 0.62s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 578 calls) + wfcinit:wfcr : 0.49s CPU 0.57s WALL ( 578 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 33.19s CPU 39.97s WALL ( 21 calls) + sum_band : 3.41s CPU 4.21s WALL ( 21 calls) + v_of_rho : 0.04s CPU 0.04s WALL ( 19 calls) + v_h : 0.00s CPU 0.00s WALL ( 19 calls) + v_xc : 0.04s CPU 0.04s WALL ( 19 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 21 calls) + + Called by c_bands: + init_us_2 : 0.39s CPU 0.48s WALL ( 24854 calls) + cegterg : 32.56s CPU 39.22s WALL ( 12138 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 21 calls) + sum_band:loo : 3.41s CPU 4.20s WALL ( 21 calls) + sum_band:buf : 0.04s CPU 0.05s WALL ( 12138 calls) + sum_band:ini : 0.21s CPU 0.26s WALL ( 12138 calls) + + Called by *egterg: + cdiaghg : 3.69s CPU 4.46s WALL ( 47463 calls) + cegterg:over : 1.97s CPU 2.38s WALL ( 41105 calls) + cegterg:upda : 0.76s CPU 0.91s WALL ( 41105 calls) + cegterg:last : 1.18s CPU 1.42s WALL ( 29593 calls) + h_psi : 23.26s CPU 28.03s WALL ( 53821 calls) + g_psi : 0.18s CPU 0.22s WALL ( 41105 calls) + + Called by h_psi: + h_psi:calbec : 1.12s CPU 1.35s WALL ( 53821 calls) + vloc_psi : 19.66s CPU 23.67s WALL ( 53821 calls) + add_vuspsi : 0.59s CPU 0.72s WALL ( 53821 calls) + + General routines + calbec : 2.09s CPU 2.52s WALL ( 109501 calls) + fft : 0.01s CPU 0.01s WALL ( 185 calls) + ffts : 0.00s CPU 0.00s WALL ( 21 calls) + fftw : 20.22s CPU 24.38s WALL ( 700916 calls) + fftc : 161.83s CPU 187.79s WALL ( 4143104 calls) + fftcw : 2.88s CPU 3.36s WALL ( 97104 calls) + + Parallel routines + fft_scatt_xy : 24.19s CPU 28.51s WALL ( 4941330 calls) + fft_scatt_yz : 81.11s CPU 94.54s WALL ( 4941330 calls) + + EXX routines + exx_grid : 0.52s CPU 0.52s WALL ( 1 calls) + exxinit : 2.92s CPU 3.36s WALL ( 7 calls) + vexx : 201.65s CPU 234.12s WALL ( 4046 calls) + matcalc : 1.34s CPU 1.59s WALL ( 55680 calls) + aceupdate : 0.00s CPU 0.00s WALL ( 14 calls) + vexxace : 1.84s CPU 2.19s WALL ( 44120 calls) + aceinit : 201.81s CPU 234.31s WALL ( 4046 calls) + + PWSCF : 4m 3.53s CPU 4m44.33s WALL + + + This run was terminated on: 12:53: 7 24Sep2020 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/PP/examples/exx_scf_bands_example/reference/sibands-p.dat b/PP/examples/exx_scf_bands_example/reference/sibands-p.dat new file mode 100644 index 000000000..e934c0074 --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/sibands-p.dat @@ -0,0 +1,584 @@ + 0.0000 -1.4630 + 0.0433 -1.5030 + 0.0866 -1.6140 + 0.1299 -1.7770 + 0.1732 -1.9640 + 0.2165 -2.1660 + 0.2598 -2.3680 + 0.3031 -2.5670 + 0.3464 -2.7570 + 0.3897 -2.9370 + 0.4330 -3.1040 + 0.4763 -3.2570 + 0.5196 -3.3960 + 0.5629 -3.5200 + 0.6062 -3.6280 + 0.6495 -3.7200 + 0.6928 -3.7960 + 0.7361 -3.8550 + 0.7794 -3.8960 + 0.8227 -3.9210 + 0.8660 -3.9290 + 0.9160 -3.9180 + 0.9660 -3.8850 + 1.0160 -3.8290 + 1.0660 -3.7500 + 1.1160 -3.6490 + 1.1660 -3.5270 + 1.2160 -3.3810 + 1.2660 -3.2150 + 1.3160 -3.0250 + 1.3660 -2.8150 + 1.4160 -2.5840 + 1.4660 -2.3310 + 1.5160 -2.0590 + 1.5660 -1.7650 + 1.6160 -1.4550 + 1.6660 -1.1270 + 1.7160 -0.7810 + 1.7660 -0.4170 + 1.8160 -0.0380 + 1.8660 0.3550 + 1.8660 0.3550 + 1.9131 0.3530 + 1.9603 0.3440 + 2.0074 0.3250 + 2.0546 0.2930 + 2.1017 0.2410 + 2.1488 0.1630 + 2.1960 0.0470 + 2.2431 -0.1050 + 2.2903 -0.2930 + 2.3374 -0.5120 + 2.3845 -0.7550 + 2.4317 -1.0120 + 2.4788 -1.2760 + 2.5260 -1.5440 + 2.5731 -1.8050 + 2.6202 -2.0590 + 2.6674 -2.3030 + 2.7145 -2.5330 + 2.7617 -2.7490 + 2.8088 -2.9490 + 2.8560 -3.1310 + 2.9031 -3.2970 + 2.9502 -3.4440 + 2.9974 -3.5720 + 3.0445 -3.6800 + 3.0917 -3.7700 + 3.1388 -3.8400 + 3.1859 -3.8900 + 3.2331 -3.9190 + 3.2802 -3.9290 + + 0.0000 1.0070 + 0.0433 1.0630 + 0.0866 1.2220 + 0.1299 1.4610 + 0.1732 1.7600 + 0.2165 2.1020 + 0.2598 2.4780 + 0.3031 2.8800 + 0.3464 3.3050 + 0.3897 3.7470 + 0.4330 4.2070 + 0.4763 4.6800 + 0.5196 5.1610 + 0.5629 5.6480 + 0.6062 6.1380 + 0.6495 6.6240 + 0.6928 7.0970 + 0.7361 7.5410 + 0.7794 7.9280 + 0.8227 8.2080 + 0.8660 8.3150 + 0.9160 8.2410 + 0.9660 8.0350 + 1.0160 7.7370 + 1.0660 7.3800 + 1.1160 6.9850 + 1.1660 6.5660 + 1.2160 6.1330 + 1.2660 5.6860 + 1.3160 5.2360 + 1.3660 4.7820 + 1.4160 4.3250 + 1.4660 3.8660 + 1.5160 3.4050 + 1.5660 2.9510 + 1.6160 2.5000 + 1.6660 2.0540 + 1.7160 1.6150 + 1.7660 1.1820 + 1.8160 0.7630 + 1.8660 0.3550 + 1.8660 0.3550 + 1.9131 0.3660 + 1.9603 0.3980 + 2.0074 0.4510 + 2.0546 0.5250 + 2.1017 0.6180 + 2.1488 0.7360 + 2.1960 0.8740 + 2.2431 1.0320 + 2.2903 1.2110 + 2.3374 1.4110 + 2.3845 1.6310 + 2.4317 1.8750 + 2.4788 2.1360 + 2.5260 2.4160 + 2.5731 2.7170 + 2.6202 3.0370 + 2.6674 3.3760 + 2.7145 3.7350 + 2.7617 4.1100 + 2.8088 4.5010 + 2.8560 4.9110 + 2.9031 5.3330 + 2.9502 5.7700 + 2.9974 6.2160 + 3.0445 6.6650 + 3.0917 7.1110 + 3.1388 7.5380 + 3.1859 7.9200 + 3.2331 8.2060 + 3.2802 8.3150 + + 0.0000 7.0310 + 0.0433 7.0350 + 0.0866 7.0490 + 0.1299 7.0710 + 0.1732 7.1040 + 0.2165 7.1450 + 0.2598 7.1950 + 0.3031 7.2550 + 0.3464 7.3230 + 0.3897 7.3990 + 0.4330 7.4830 + 0.4763 7.5750 + 0.5196 7.6730 + 0.5629 7.7760 + 0.6062 7.8820 + 0.6495 7.9870 + 0.6928 8.0870 + 0.7361 8.1770 + 0.7794 8.2510 + 0.8227 8.2980 + 0.8660 8.3150 + 0.9160 8.2590 + 0.9660 8.1070 + 1.0160 7.8960 + 1.0660 7.6560 + 1.1160 7.4040 + 1.1660 7.1530 + 1.2160 6.9080 + 1.2660 6.6730 + 1.3160 6.4530 + 1.3660 6.2490 + 1.4160 6.0610 + 1.4660 5.8920 + 1.5160 5.7410 + 1.5660 5.6090 + 1.6160 5.4980 + 1.6660 5.4060 + 1.7160 5.3340 + 1.7660 5.2820 + 1.8160 5.2510 + 1.8660 5.2400 + 1.8660 5.2400 + 1.9131 5.1620 + 1.9603 4.9540 + 2.0074 4.6770 + 2.0546 4.3790 + 2.1017 4.0970 + 2.1488 3.8530 + 2.1960 3.6630 + 2.2431 3.5360 + 2.2903 3.4760 + 2.3374 3.4790 + 2.3845 3.5380 + 2.4317 3.6480 + 2.4788 3.8000 + 2.5260 3.9880 + 2.5731 4.2060 + 2.6202 4.4520 + 2.6674 4.7210 + 2.7145 5.0110 + 2.7617 5.3170 + 2.8088 5.6390 + 2.8560 5.9730 + 2.9031 6.3130 + 2.9502 6.6550 + 2.9974 6.9940 + 3.0445 7.3220 + 3.0917 7.6290 + 3.1388 7.9010 + 3.1859 8.1190 + 3.2331 8.2640 + 3.2802 8.3150 + + 0.0000 7.0310 + 0.0433 7.0350 + 0.0866 7.0490 + 0.1299 7.0710 + 0.1732 7.1040 + 0.2165 7.1450 + 0.2598 7.1950 + 0.3031 7.2550 + 0.3464 7.3230 + 0.3897 7.3990 + 0.4330 7.4830 + 0.4763 7.5750 + 0.5196 7.6730 + 0.5629 7.7760 + 0.6062 7.8820 + 0.6495 7.9870 + 0.6928 8.0870 + 0.7361 8.1770 + 0.7794 8.2510 + 0.8227 8.2980 + 0.8660 8.3150 + 0.9160 8.2590 + 0.9660 8.1070 + 1.0160 7.8960 + 1.0660 7.6560 + 1.1160 7.4040 + 1.1660 7.1530 + 1.2160 6.9080 + 1.2660 6.6730 + 1.3160 6.4530 + 1.3660 6.2490 + 1.4160 6.0610 + 1.4660 5.8920 + 1.5160 5.7410 + 1.5660 5.6090 + 1.6160 5.4980 + 1.6660 5.4060 + 1.7160 5.3340 + 1.7660 5.2820 + 1.8160 5.2510 + 1.8660 5.2400 + 1.8660 5.2400 + 1.9131 5.2490 + 1.9603 5.2740 + 2.0074 5.3150 + 2.0546 5.3720 + 2.1017 5.4450 + 2.1488 5.5340 + 2.1960 5.6370 + 2.2431 5.7550 + 2.2903 5.8860 + 2.3374 6.0300 + 2.3845 6.1840 + 2.4317 6.3480 + 2.4788 6.5200 + 2.5260 6.6970 + 2.5731 6.8770 + 2.6202 7.0570 + 2.6674 7.2340 + 2.7145 7.4050 + 2.7617 7.5620 + 2.8088 7.7100 + 2.8560 7.8430 + 2.9031 7.9570 + 2.9502 8.0530 + 2.9974 8.1310 + 3.0445 8.1930 + 3.0917 8.2410 + 3.1388 8.2750 + 3.1859 8.2980 + 3.2331 8.3110 + 3.2802 8.3150 + + 0.0000 9.6420 + 0.0433 9.6470 + 0.0866 9.6690 + 0.1299 9.6930 + 0.1732 9.7270 + 0.2165 9.7710 + 0.2598 9.8280 + 0.3031 9.8910 + 0.3464 9.9630 + 0.3897 10.0430 + 0.4330 10.1290 + 0.4763 10.2270 + 0.5196 10.3270 + 0.5629 10.4220 + 0.6062 10.5150 + 0.6495 10.6000 + 0.6928 10.6670 + 0.7361 10.7010 + 0.7794 10.6890 + 0.8227 10.6310 + 0.8660 10.6080 + 0.9160 10.5760 + 0.9660 10.4850 + 1.0160 10.3470 + 1.0660 10.1750 + 1.1160 9.9820 + 1.1660 9.7770 + 1.2160 9.5740 + 1.2660 9.3760 + 1.3160 9.1900 + 1.3660 9.0170 + 1.4160 8.8620 + 1.4660 8.7260 + 1.5160 8.6120 + 1.5660 8.5210 + 1.6160 8.4550 + 1.6660 8.4080 + 1.7160 8.3920 + 1.7660 8.4000 + 1.8160 8.4390 + 1.8660 8.5080 + 1.8660 8.5080 + 1.9131 8.5180 + 1.9603 8.5460 + 2.0074 8.5930 + 2.0546 8.6590 + 2.1017 8.7420 + 2.1488 8.8470 + 2.1960 8.9660 + 2.2431 9.1030 + 2.2903 9.2550 + 2.3374 9.4240 + 2.3845 9.6040 + 2.4317 9.7960 + 2.4788 9.9960 + 2.5260 10.2010 + 2.5731 10.4060 + 2.6202 10.6030 + 2.6674 10.7860 + 2.7145 10.9440 + 2.7617 11.0660 + 2.8088 11.1470 + 2.8560 11.1880 + 2.9031 11.1910 + 2.9502 11.1070 + 2.9974 10.9750 + 3.0445 10.8630 + 3.0917 10.7710 + 3.1388 10.6990 + 3.1859 10.6480 + 3.2331 10.6180 + 3.2802 10.6080 + + 0.0000 11.3170 + 0.0433 11.3230 + 0.0866 11.3420 + 0.1299 11.3710 + 0.1732 11.4120 + 0.2165 11.4560 + 0.2598 11.5020 + 0.3031 11.5450 + 0.3464 11.5770 + 0.3897 11.5900 + 0.4330 11.5750 + 0.4763 11.5310 + 0.5196 11.4520 + 0.5629 11.3430 + 0.6062 11.2120 + 0.6495 11.0700 + 0.6928 10.9290 + 0.7361 10.8010 + 0.7794 10.6980 + 0.8227 10.6310 + 0.8660 10.6080 + 0.9160 10.6770 + 0.9660 10.8690 + 1.0160 11.1470 + 1.0660 11.4810 + 1.1160 11.8520 + 1.1660 12.2490 + 1.2160 12.2180 + 1.2660 11.8200 + 1.3160 11.4010 + 1.3660 10.9870 + 1.4160 10.5930 + 1.4660 10.2280 + 1.5160 9.8940 + 1.5660 9.5960 + 1.6160 9.3310 + 1.6660 9.0990 + 1.7160 8.9020 + 1.7660 8.7390 + 1.8160 8.6080 + 1.8660 8.5080 + 1.8660 8.5080 + 1.9131 8.6190 + 1.9603 8.9210 + 2.0074 9.3590 + 2.0546 9.8870 + 2.1017 10.4760 + 2.1488 11.1130 + 2.1960 11.7780 + 2.2431 12.4650 + 2.2903 13.1570 + 2.3374 13.8220 + 2.3845 14.2150 + 2.4317 13.8540 + 2.4788 13.5110 + 2.5260 13.1830 + 2.5731 12.8750 + 2.6202 12.5860 + 2.6674 12.3150 + 2.7145 12.0660 + 2.7617 11.8320 + 2.8088 11.6200 + 2.8560 11.4320 + 2.9031 11.2590 + 2.9502 11.1680 + 2.9974 11.1230 + 3.0445 11.0620 + 3.0917 10.9230 + 3.1388 10.8000 + 3.1859 10.7000 + 3.2331 10.6320 + 3.2802 10.6080 + + 0.0000 11.3170 + 0.0433 11.3230 + 0.0866 11.3420 + 0.1299 11.3710 + 0.1732 11.4120 + 0.2165 11.4560 + 0.2598 11.5020 + 0.3031 11.5450 + 0.3464 11.5770 + 0.3897 11.5900 + 0.4330 11.5750 + 0.4763 11.5310 + 0.5196 11.4520 + 0.5629 11.3430 + 0.6062 11.2120 + 0.6495 11.0700 + 0.6928 10.9290 + 0.7361 10.8010 + 0.7794 10.6980 + 0.8227 10.6380 + 0.8660 10.6080 + 0.9160 10.6770 + 0.9660 10.8690 + 1.0160 11.1470 + 1.0660 11.4810 + 1.1160 11.8520 + 1.1660 12.2490 + 1.2160 12.6640 + 1.2660 13.0850 + 1.3160 13.5240 + 1.3660 13.9680 + 1.4160 14.4190 + 1.4660 14.8750 + 1.5160 15.3310 + 1.5660 15.7980 + 1.6160 16.2690 + 1.6660 16.7380 + 1.7160 17.2070 + 1.7660 17.6630 + 1.8160 18.0770 + 1.8660 18.2900 + 1.8660 18.2900 + 1.9131 18.1810 + 1.9603 17.9020 + 2.0074 17.5260 + 2.0546 17.1100 + 2.1017 16.6780 + 2.1488 16.2480 + 2.1960 15.8140 + 2.2431 15.3940 + 2.2903 14.9850 + 2.3374 14.5930 + 2.3845 14.2550 + 2.4317 14.1640 + 2.4788 13.8770 + 2.5260 13.5660 + 2.5731 13.2620 + 2.6202 12.9700 + 2.6674 12.6950 + 2.7145 12.4390 + 2.7617 12.1940 + 2.8088 11.9660 + 2.8560 11.7570 + 2.9031 11.5590 + 2.9502 11.3790 + 2.9974 11.2140 + 3.0445 11.0660 + 3.0917 10.9940 + 3.1388 10.9030 + 3.1859 10.7870 + 3.2331 10.6650 + 3.2802 10.6080 + + 0.0000 15.2610 + 0.0433 15.2700 + 0.0866 15.2990 + 0.1299 15.3440 + 0.1732 15.4050 + 0.2165 15.4760 + 0.2598 15.5470 + 0.3031 15.5890 + 0.3464 15.5490 + 0.3897 15.3640 + 0.4330 15.0490 + 0.4763 14.6700 + 0.5196 14.2600 + 0.5629 13.8360 + 0.6062 13.4070 + 0.6495 12.9810 + 0.6928 12.5740 + 0.7361 12.2070 + 0.7794 11.9180 + 0.8227 11.7420 + 0.8660 11.6860 + 0.9160 11.7580 + 0.9660 11.9510 + 1.0160 12.2140 + 1.0660 12.4730 + 1.1160 12.6120 + 1.1660 12.5210 + 1.2160 12.6640 + 1.2660 13.0850 + 1.3160 13.5240 + 1.3660 13.9680 + 1.4160 14.4190 + 1.4660 14.8750 + 1.5160 15.3310 + 1.5660 15.7980 + 1.6160 16.2690 + 1.6660 16.7380 + 1.7160 17.2070 + 1.7660 17.6630 + 1.8160 18.0770 + 1.8660 18.2900 + 1.8660 18.2900 + 1.9131 18.2290 + 1.9603 18.0610 + 2.0074 17.8150 + 2.0546 17.5200 + 2.1017 17.1970 + 2.1488 16.8650 + 2.1960 16.4140 + 2.2431 15.9850 + 2.2903 15.5870 + 2.3374 15.2600 + 2.3845 15.1890 + 2.4317 14.9270 + 2.4788 14.6560 + 2.5260 14.4070 + 2.5731 14.1860 + 2.6202 13.9980 + 2.6674 13.8490 + 2.7145 13.7450 + 2.7617 13.6860 + 2.8088 13.6730 + 2.8560 13.6880 + 2.9031 13.6880 + 2.9502 13.6170 + 2.9974 13.4130 + 3.0445 13.0800 + 3.0917 12.6780 + 3.1388 12.2800 + 3.1859 11.9550 + 3.2331 11.7520 + 3.2802 11.6860 + diff --git a/PP/examples/exx_scf_bands_example/reference/sibands.dat b/PP/examples/exx_scf_bands_example/reference/sibands.dat new file mode 100644 index 000000000..703d41876 --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/sibands.dat @@ -0,0 +1,1157 @@ + &plot nbnd= 8, nks= 578 / + -0.250000 0.250000 0.250000 + -4.925 2.817 5.967 6.075 9.633 10.986 11.082 14.554 + 0.250000 -0.250000 0.750000 + -2.839 0.223 3.143 4.424 9.034 11.862 13.353 13.464 + 0.000000 1.000000 1.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -0.025000 0.975000 0.975000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + -0.050000 0.950000 0.950000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + -0.075000 0.925000 0.925000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + -0.100000 0.900000 0.900000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + -0.125000 0.875000 0.875000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + -0.150000 0.850000 0.850000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + -0.175000 0.825000 0.825000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + -0.200000 0.800000 0.800000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + -0.225000 0.775000 0.775000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + -0.250000 0.750000 0.750000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + -0.275000 0.725000 0.725000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + -0.300000 0.700000 0.700000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + -0.325000 0.675000 0.675000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + -0.350000 0.650000 0.650000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + -0.375000 0.625000 0.625000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + -0.400000 0.600000 0.600000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + -0.425000 0.575000 0.575000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + -0.450000 0.550000 0.550000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + -0.475000 0.525000 0.525000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + -0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + -0.500000 0.550000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 0.600000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 0.650000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 0.700000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 0.750000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 0.800000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 0.850000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 0.900000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 0.950000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 1.000000 0.500000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + -0.500000 1.050000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 1.100000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 1.150000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 1.200000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 1.250000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 1.300000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 1.350000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 1.400000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 1.450000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 1.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 1.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.466667 1.466667 0.500000 + -1.453 1.014 6.930 7.010 9.732 11.295 11.359 15.318 + 0.433333 1.433333 0.500000 + -1.423 1.033 6.668 6.948 9.955 11.238 11.492 15.478 + 0.400000 1.400000 0.500000 + -1.374 1.064 6.315 6.844 10.219 11.160 11.736 15.697 + 0.366667 1.366667 0.500000 + -1.306 1.105 5.924 6.700 10.463 11.086 12.101 15.901 + 0.333333 1.333333 0.500000 + -1.215 1.154 5.525 6.519 10.676 11.034 12.576 15.981 + 0.300000 1.300000 0.500000 + -1.108 1.206 5.136 6.306 10.862 11.013 13.127 15.868 + 0.266667 1.266667 0.500000 + -0.981 1.258 4.770 6.067 11.027 11.039 13.736 15.404 + 0.233333 1.233333 0.500000 + -0.837 1.299 4.442 5.810 11.079 11.220 14.383 14.961 + 0.200000 1.200000 0.500000 + -0.675 1.319 4.165 5.542 11.165 11.407 14.539 14.954 + 0.166667 1.166667 0.500000 + -0.497 1.305 3.956 5.269 11.287 11.606 14.145 14.605 + 0.133333 1.133333 0.500000 + -0.305 1.242 3.826 4.999 11.438 11.814 13.771 14.262 + 0.100000 1.100000 0.500000 + -0.099 1.128 3.781 4.739 11.618 12.030 13.436 13.932 + 0.066667 1.066667 0.500000 + 0.115 0.968 3.817 4.493 11.819 12.225 13.153 13.612 + 0.033333 1.033333 0.500000 + 0.337 0.774 3.919 4.269 12.034 12.328 13.003 13.325 + 0.000000 1.000000 0.500000 + 0.558 0.558 4.074 4.074 12.231 12.231 13.087 13.087 + -0.033333 0.966667 0.500000 + 0.337 0.774 3.919 4.269 12.034 12.328 13.003 13.325 + -0.066667 0.933333 0.500000 + 0.115 0.968 3.817 4.493 11.819 12.225 13.153 13.612 + -0.100000 0.900000 0.500000 + -0.099 1.128 3.781 4.739 11.618 12.030 13.436 13.932 + -0.133333 0.866667 0.500000 + -0.305 1.242 3.826 4.999 11.438 11.814 13.771 14.262 + -0.166667 0.833333 0.500000 + -0.497 1.305 3.956 5.269 11.287 11.606 14.145 14.605 + -0.200000 0.800000 0.500000 + -0.675 1.319 4.165 5.542 11.165 11.407 14.539 14.954 + -0.233333 0.766667 0.500000 + -0.837 1.299 4.442 5.810 11.079 11.220 14.383 14.961 + -0.266667 0.733333 0.500000 + -0.981 1.258 4.770 6.067 11.027 11.039 13.736 15.404 + -0.300000 0.700000 0.500000 + -1.108 1.206 5.136 6.306 10.862 11.013 13.127 15.868 + -0.333333 0.666667 0.500000 + -1.215 1.154 5.525 6.519 10.676 11.034 12.576 15.981 + -0.366667 0.633333 0.500000 + -1.306 1.105 5.924 6.700 10.463 11.086 12.101 15.901 + -0.400000 0.600000 0.500000 + -1.374 1.064 6.315 6.844 10.219 11.160 11.736 15.697 + -0.433333 0.566667 0.500000 + -1.423 1.033 6.668 6.948 9.955 11.238 11.492 15.478 + -0.466667 0.533333 0.500000 + -1.453 1.014 6.930 7.010 9.732 11.295 11.359 15.318 + -0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 0.500000 1.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.475000 0.475000 1.475000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + 0.450000 0.450000 1.450000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + 0.425000 0.425000 1.425000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + 0.400000 0.400000 1.400000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + 0.375000 0.375000 1.375000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + 0.350000 0.350000 1.350000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + 0.325000 0.325000 1.325000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + 0.300000 0.300000 1.300000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + 0.275000 0.275000 1.275000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + 0.250000 0.250000 1.250000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + 0.225000 0.225000 1.225000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + 0.200000 0.200000 1.200000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + 0.175000 0.175000 1.175000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + 0.150000 0.150000 1.150000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + 0.125000 0.125000 1.125000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + 0.100000 0.100000 1.100000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + 0.075000 0.075000 1.075000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + 0.050000 0.050000 1.050000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + 0.025000 0.025000 1.025000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + 0.000000 0.000000 1.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.000000 0.050000 1.000000 + 0.360 0.360 5.200 5.200 8.576 8.576 18.184 18.184 + 0.000000 0.100000 1.000000 + 0.373 0.373 5.089 5.089 8.770 8.770 17.830 17.830 + 0.000000 0.150000 1.000000 + 0.394 0.394 4.932 4.932 9.067 9.067 17.276 17.276 + 0.000000 0.200000 1.000000 + 0.421 0.421 4.753 4.753 9.441 9.441 16.642 16.642 + 0.000000 0.250000 1.000000 + 0.452 0.452 4.574 4.574 9.877 9.877 15.980 15.980 + 0.000000 0.300000 1.000000 + 0.483 0.483 4.409 4.409 10.354 10.354 15.310 15.310 + 0.000000 0.350000 1.000000 + 0.513 0.513 4.269 4.269 10.866 10.866 14.650 14.650 + 0.000000 0.400000 1.000000 + 0.538 0.538 4.163 4.163 11.399 11.399 14.011 14.011 + 0.000000 0.450000 1.000000 + 0.554 0.554 4.097 4.097 11.922 11.922 13.425 13.425 + 0.000000 0.500000 1.000000 + 0.558 0.558 4.074 4.074 12.231 12.231 13.087 13.087 + 0.000000 0.550000 1.000000 + 0.554 0.554 4.097 4.097 11.922 11.922 13.425 13.425 + 0.000000 0.600000 1.000000 + 0.538 0.538 4.163 4.163 11.399 11.399 14.011 14.011 + 0.000000 0.650000 1.000000 + 0.513 0.513 4.269 4.269 10.866 10.866 14.650 14.650 + 0.000000 0.700000 1.000000 + 0.483 0.483 4.409 4.409 10.354 10.354 15.310 15.310 + 0.000000 0.750000 1.000000 + 0.452 0.452 4.574 4.574 9.877 9.877 15.980 15.980 + 0.000000 0.800000 1.000000 + 0.421 0.421 4.753 4.753 9.441 9.441 16.642 16.642 + 0.000000 0.850000 1.000000 + 0.394 0.394 4.932 4.932 9.067 9.067 17.276 17.276 + 0.000000 0.900000 1.000000 + 0.373 0.373 5.089 5.089 8.770 8.770 17.830 17.830 + 0.000000 0.950000 1.000000 + 0.360 0.360 5.200 5.200 8.576 8.576 18.184 18.184 + 0.000000 1.000000 1.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 1.000000 1.000000 1.000000 + -3.929 8.315 8.315 8.315 10.608 10.608 10.608 11.686 + 0.966667 0.966667 1.000000 + -3.919 8.206 8.264 8.311 10.618 10.632 10.665 11.752 + 0.933333 0.933333 1.000000 + -3.890 7.920 8.119 8.298 10.648 10.700 10.787 11.955 + 0.900000 0.900000 1.000000 + -3.840 7.538 7.901 8.275 10.699 10.800 10.903 12.280 + 0.866667 0.866667 1.000000 + -3.770 7.111 7.629 8.241 10.771 10.923 10.994 12.678 + 0.833333 0.833333 1.000000 + -3.680 6.665 7.322 8.193 10.863 11.062 11.066 13.080 + 0.800000 0.800000 1.000000 + -3.572 6.216 6.994 8.131 10.975 11.123 11.214 13.413 + 0.766667 0.766667 1.000000 + -3.444 5.770 6.655 8.053 11.107 11.168 11.379 13.617 + 0.733333 0.733333 1.000000 + -3.297 5.333 6.313 7.957 11.191 11.259 11.559 13.688 + 0.700000 0.700000 1.000000 + -3.131 4.911 5.973 7.843 11.188 11.432 11.757 13.688 + 0.666667 0.666667 1.000000 + -2.949 4.501 5.639 7.710 11.147 11.620 11.966 13.673 + 0.633333 0.633333 1.000000 + -2.749 4.110 5.317 7.562 11.066 11.832 12.194 13.686 + 0.600000 0.600000 1.000000 + -2.533 3.735 5.011 7.405 10.944 12.066 12.439 13.745 + 0.566667 0.566667 1.000000 + -2.303 3.376 4.721 7.234 10.786 12.315 12.695 13.849 + 0.533333 0.533333 1.000000 + -2.059 3.037 4.452 7.057 10.603 12.586 12.970 13.998 + 0.500000 0.500000 1.000000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + 0.466667 0.466667 1.000000 + -1.544 2.416 3.988 6.697 10.201 13.183 13.566 14.407 + 0.433333 0.433333 1.000000 + -1.276 2.136 3.800 6.520 9.996 13.511 13.877 14.656 + 0.400000 0.400000 1.000000 + -1.012 1.875 3.648 6.348 9.796 13.854 14.164 14.927 + 0.366667 0.366667 1.000000 + -0.755 1.631 3.538 6.184 9.604 14.215 14.255 15.189 + 0.333333 0.333333 1.000000 + -0.512 1.411 3.479 6.030 9.424 13.822 14.593 15.260 + 0.300000 0.300000 1.000000 + -0.293 1.211 3.476 5.886 9.255 13.157 14.985 15.587 + 0.266667 0.266667 1.000000 + -0.105 1.032 3.536 5.755 9.103 12.465 15.394 15.985 + 0.233333 0.233333 1.000000 + 0.047 0.874 3.663 5.637 8.966 11.778 15.814 16.414 + 0.200000 0.200000 1.000000 + 0.163 0.736 3.853 5.534 8.847 11.113 16.248 16.865 + 0.166667 0.166667 1.000000 + 0.241 0.618 4.097 5.445 8.742 10.476 16.678 17.197 + 0.133333 0.133333 1.000000 + 0.293 0.525 4.379 5.372 8.659 9.887 17.110 17.520 + 0.100000 0.100000 1.000000 + 0.325 0.451 4.677 5.315 8.593 9.359 17.526 17.815 + 0.066667 0.066667 1.000000 + 0.344 0.398 4.954 5.274 8.546 8.921 17.902 18.061 + 0.033333 0.033333 1.000000 + 0.353 0.366 5.162 5.249 8.518 8.619 18.181 18.229 + 0.000000 0.000000 1.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + -0.525000 0.475000 0.475000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + -0.550000 0.450000 0.450000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + -0.575000 0.425000 0.425000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + -0.600000 0.400000 0.400000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + -0.625000 0.375000 0.375000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + -0.650000 0.350000 0.350000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + -0.675000 0.325000 0.325000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + -0.700000 0.300000 0.300000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + -0.725000 0.275000 0.275000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + -0.750000 0.250000 0.250000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + -0.775000 0.225000 0.225000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + -0.800000 0.200000 0.200000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + -0.825000 0.175000 0.175000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + -0.850000 0.150000 0.150000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + -0.875000 0.125000 0.125000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + -0.900000 0.100000 0.100000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + -0.925000 0.075000 0.075000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + -0.950000 0.050000 0.050000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + -0.975000 0.025000 0.025000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + -1.000000 0.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -1.000000 0.050000 0.000000 + 0.360 0.360 5.200 5.200 8.576 8.576 18.184 18.184 + -1.000000 0.100000 0.000000 + 0.373 0.373 5.089 5.089 8.770 8.770 17.830 17.830 + -1.000000 0.150000 0.000000 + 0.394 0.394 4.932 4.932 9.067 9.067 17.276 17.276 + -1.000000 0.200000 0.000000 + 0.421 0.421 4.753 4.753 9.441 9.441 16.642 16.642 + -1.000000 0.250000 0.000000 + 0.452 0.452 4.574 4.574 9.877 9.877 15.980 15.980 + -1.000000 0.300000 0.000000 + 0.483 0.483 4.409 4.409 10.354 10.354 15.310 15.310 + -1.000000 0.350000 0.000000 + 0.513 0.513 4.269 4.269 10.866 10.866 14.650 14.650 + -1.000000 0.400000 0.000000 + 0.538 0.538 4.163 4.163 11.399 11.399 14.011 14.011 + -1.000000 0.450000 0.000000 + 0.554 0.554 4.097 4.097 11.922 11.922 13.425 13.425 + -1.000000 0.500000 0.000000 + 0.558 0.558 4.074 4.074 12.231 12.231 13.087 13.087 + -1.000000 0.550000 0.000000 + 0.554 0.554 4.097 4.097 11.922 11.922 13.425 13.425 + -1.000000 0.600000 0.000000 + 0.538 0.538 4.163 4.163 11.399 11.399 14.011 14.011 + -1.000000 0.650000 0.000000 + 0.513 0.513 4.269 4.269 10.866 10.866 14.650 14.650 + -1.000000 0.700000 0.000000 + 0.483 0.483 4.409 4.409 10.354 10.354 15.310 15.310 + -1.000000 0.750000 0.000000 + 0.452 0.452 4.574 4.574 9.877 9.877 15.980 15.980 + -1.000000 0.800000 0.000000 + 0.421 0.421 4.753 4.753 9.441 9.441 16.642 16.642 + -1.000000 0.850000 0.000000 + 0.394 0.394 4.932 4.932 9.067 9.067 17.276 17.276 + -1.000000 0.900000 0.000000 + 0.373 0.373 5.089 5.089 8.770 8.770 17.830 17.830 + -1.000000 0.950000 0.000000 + 0.360 0.360 5.200 5.200 8.576 8.576 18.184 18.184 + -1.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -0.033333 0.966667 0.000000 + 0.094 0.627 5.226 5.228 8.490 8.601 18.110 18.171 + -0.066667 0.933333 0.000000 + -0.156 0.906 5.181 5.197 8.547 8.763 17.623 17.930 + -0.100000 0.900000 0.000000 + -0.391 1.186 5.109 5.159 8.675 8.986 16.990 17.650 + -0.133333 0.866667 0.000000 + -0.610 1.463 5.017 5.129 8.865 9.258 16.304 17.354 + -0.166667 0.833333 0.000000 + -0.813 1.728 4.911 5.121 9.109 9.577 15.604 17.045 + -0.200000 0.800000 0.000000 + -0.999 1.971 4.801 5.148 9.396 9.932 14.904 16.722 + -0.233333 0.766667 0.000000 + -1.166 2.184 4.691 5.224 9.720 10.321 14.217 16.386 + -0.266667 0.733333 0.000000 + -1.314 2.358 4.587 5.356 10.074 10.737 13.550 16.032 + -0.300000 0.700000 0.000000 + -1.444 2.491 4.491 5.547 10.452 11.174 12.915 15.658 + -0.333333 0.666667 0.000000 + -1.554 2.584 4.407 5.787 10.853 11.609 12.339 15.265 + -0.366667 0.633333 0.000000 + -1.643 2.646 4.337 6.064 11.272 11.641 12.237 14.859 + -0.400000 0.600000 0.000000 + -1.714 2.683 4.280 6.349 11.186 11.702 12.698 14.431 + -0.433333 0.566667 0.000000 + -1.765 2.703 4.239 6.613 10.783 12.139 13.218 13.996 + -0.466667 0.533333 0.000000 + -1.795 2.714 4.215 6.805 10.506 12.573 13.563 13.753 + -0.500000 0.500000 0.000000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + -0.533333 0.466667 0.000000 + -1.795 2.714 4.215 6.805 10.506 12.573 13.563 13.753 + -0.566667 0.433333 0.000000 + -1.765 2.703 4.239 6.613 10.783 12.139 13.218 13.996 + -0.600000 0.400000 0.000000 + -1.714 2.683 4.280 6.349 11.186 11.702 12.698 14.431 + -0.633333 0.366667 0.000000 + -1.643 2.646 4.337 6.064 11.272 11.641 12.237 14.859 + -0.666667 0.333333 0.000000 + -1.554 2.584 4.407 5.787 10.853 11.609 12.339 15.265 + -0.700000 0.300000 0.000000 + -1.444 2.491 4.491 5.547 10.452 11.174 12.915 15.658 + -0.733333 0.266667 0.000000 + -1.314 2.358 4.587 5.356 10.074 10.737 13.550 16.032 + -0.766667 0.233333 0.000000 + -1.166 2.184 4.691 5.224 9.720 10.321 14.217 16.386 + -0.800000 0.200000 0.000000 + -0.999 1.971 4.801 5.148 9.396 9.932 14.904 16.722 + -0.833333 0.166667 0.000000 + -0.813 1.728 4.911 5.121 9.109 9.577 15.604 17.045 + -0.866667 0.133333 0.000000 + -0.610 1.463 5.017 5.129 8.865 9.258 16.304 17.354 + -0.900000 0.100000 0.000000 + -0.391 1.186 5.109 5.159 8.675 8.986 16.990 17.650 + -0.933333 0.066667 0.000000 + -0.156 0.906 5.181 5.197 8.547 8.763 17.623 17.930 + -0.966667 0.033333 0.000000 + 0.094 0.627 5.226 5.228 8.490 8.601 18.110 18.171 + -1.000000 0.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.000000 0.000000 1.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -0.025000 -0.025000 0.975000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + -0.050000 -0.050000 0.950000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + -0.075000 -0.075000 0.925000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + -0.100000 -0.100000 0.900000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + -0.125000 -0.125000 0.875000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + -0.150000 -0.150000 0.850000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + -0.175000 -0.175000 0.825000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + -0.200000 -0.200000 0.800000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + -0.225000 -0.225000 0.775000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + -0.250000 -0.250000 0.750000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + -0.275000 -0.275000 0.725000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + -0.300000 -0.300000 0.700000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + -0.325000 -0.325000 0.675000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + -0.350000 -0.350000 0.650000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + -0.375000 -0.375000 0.625000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + -0.400000 -0.400000 0.600000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + -0.425000 -0.425000 0.575000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + -0.450000 -0.450000 0.550000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + -0.475000 -0.475000 0.525000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + -0.500000 -0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + -0.500000 -0.450000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 -0.400000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 -0.350000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 -0.300000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 -0.250000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 -0.200000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 -0.150000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 -0.100000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 -0.050000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 0.000000 0.500000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + -0.500000 0.050000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 0.100000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 0.150000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 0.200000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 0.250000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 0.300000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 0.350000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 0.400000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 0.450000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.466667 0.466667 0.500000 + -1.492 1.054 7.008 7.019 9.677 11.306 11.344 15.287 + 0.433333 0.433333 0.500000 + -1.571 1.188 6.944 6.985 9.783 11.277 11.423 15.359 + 0.400000 0.400000 0.500000 + -1.689 1.393 6.850 6.934 9.927 11.242 11.553 15.437 + 0.366667 0.366667 0.500000 + -1.826 1.653 6.738 6.867 10.090 11.223 11.723 15.385 + 0.333333 0.333333 0.500000 + -1.970 1.955 6.619 6.790 10.228 11.254 11.930 14.988 + 0.300000 0.300000 0.500000 + -2.112 2.289 6.499 6.708 10.294 11.380 12.163 14.392 + 0.266667 0.266667 0.500000 + -2.249 2.643 6.388 6.626 10.276 11.606 12.419 13.760 + 0.233333 0.233333 0.500000 + -2.376 3.011 6.290 6.547 10.198 11.902 12.687 13.150 + 0.200000 0.200000 0.500000 + -2.489 3.382 6.210 6.473 10.076 12.226 12.598 12.957 + 0.166667 0.166667 0.500000 + -2.587 3.746 6.154 6.408 9.916 12.056 12.627 13.221 + 0.133333 0.133333 0.500000 + -2.668 4.084 6.127 6.352 9.718 11.650 12.984 13.460 + 0.100000 0.100000 0.500000 + -2.732 4.377 6.135 6.308 9.490 11.342 13.337 13.669 + 0.066667 0.066667 0.500000 + -2.778 4.601 6.174 6.275 9.260 11.137 13.652 13.830 + 0.033333 0.033333 0.500000 + -2.806 4.737 6.225 6.255 9.084 11.023 13.881 13.933 + 0.000000 0.000000 0.500000 + -2.815 4.782 6.249 6.249 9.017 10.987 13.968 13.968 + -0.033333 -0.033333 0.500000 + -2.806 4.737 6.225 6.255 9.084 11.023 13.881 13.933 + -0.066667 -0.066667 0.500000 + -2.778 4.601 6.174 6.275 9.260 11.137 13.652 13.830 + -0.100000 -0.100000 0.500000 + -2.732 4.377 6.135 6.308 9.490 11.342 13.337 13.669 + -0.133333 -0.133333 0.500000 + -2.668 4.084 6.127 6.352 9.718 11.650 12.984 13.460 + -0.166667 -0.166667 0.500000 + -2.587 3.746 6.154 6.408 9.916 12.056 12.627 13.221 + -0.200000 -0.200000 0.500000 + -2.489 3.382 6.210 6.473 10.076 12.226 12.598 12.957 + -0.233333 -0.233333 0.500000 + -2.376 3.011 6.290 6.547 10.198 11.902 12.687 13.150 + -0.266667 -0.266667 0.500000 + -2.249 2.643 6.388 6.626 10.276 11.606 12.419 13.760 + -0.300000 -0.300000 0.500000 + -2.112 2.289 6.499 6.708 10.294 11.380 12.163 14.392 + -0.333333 -0.333333 0.500000 + -1.970 1.955 6.619 6.790 10.228 11.254 11.930 14.988 + -0.366667 -0.366667 0.500000 + -1.826 1.653 6.738 6.867 10.090 11.223 11.723 15.385 + -0.400000 -0.400000 0.500000 + -1.689 1.393 6.850 6.934 9.927 11.242 11.553 15.437 + -0.433333 -0.433333 0.500000 + -1.571 1.188 6.944 6.985 9.783 11.277 11.423 15.359 + -0.466667 -0.466667 0.500000 + -1.492 1.054 7.008 7.019 9.677 11.306 11.344 15.287 + -0.500000 -0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 1.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.475000 1.475000 0.475000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + 0.450000 1.450000 0.450000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + 0.425000 1.425000 0.425000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + 0.400000 1.400000 0.400000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + 0.375000 1.375000 0.375000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + 0.350000 1.350000 0.350000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + 0.325000 1.325000 0.325000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + 0.300000 1.300000 0.300000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + 0.275000 1.275000 0.275000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + 0.250000 1.250000 0.250000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + 0.225000 1.225000 0.225000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + 0.200000 1.200000 0.200000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + 0.175000 1.175000 0.175000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + 0.150000 1.150000 0.150000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + 0.125000 1.125000 0.125000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + 0.100000 1.100000 0.100000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + 0.075000 1.075000 0.075000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + 0.050000 1.050000 0.050000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + 0.025000 1.025000 0.025000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + 0.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.000000 1.050000 0.000000 + -0.038 0.763 5.251 5.251 8.439 8.608 18.077 18.077 + 0.000000 1.100000 0.000000 + -0.417 1.182 5.282 5.282 8.400 8.739 17.663 17.663 + 0.000000 1.150000 0.000000 + -0.781 1.615 5.334 5.334 8.392 8.902 17.207 17.207 + 0.000000 1.200000 0.000000 + -1.127 2.054 5.406 5.406 8.408 9.099 16.738 16.738 + 0.000000 1.250000 0.000000 + -1.455 2.500 5.498 5.498 8.455 9.331 16.269 16.269 + 0.000000 1.300000 0.000000 + -1.765 2.951 5.609 5.609 8.521 9.596 15.798 15.798 + 0.000000 1.350000 0.000000 + -2.059 3.405 5.741 5.741 8.612 9.894 15.331 15.331 + 0.000000 1.400000 0.000000 + -2.331 3.866 5.892 5.892 8.726 10.228 14.875 14.875 + 0.000000 1.450000 0.000000 + -2.584 4.325 6.061 6.061 8.862 10.593 14.419 14.419 + 0.000000 1.500000 0.000000 + -2.815 4.782 6.249 6.249 9.017 10.987 13.968 13.968 + 0.000000 1.550000 0.000000 + -3.025 5.236 6.453 6.453 9.190 11.401 13.524 13.524 + 0.000000 1.600000 0.000000 + -3.215 5.686 6.673 6.673 9.376 11.820 13.085 13.085 + 0.000000 1.650000 0.000000 + -3.381 6.133 6.908 6.908 9.574 12.218 12.664 12.664 + 0.000000 1.700000 0.000000 + -3.527 6.566 7.153 7.153 9.777 12.249 12.249 12.521 + 0.000000 1.750000 0.000000 + -3.649 6.985 7.404 7.404 9.982 11.852 11.852 12.612 + 0.000000 1.800000 0.000000 + -3.750 7.380 7.656 7.656 10.175 11.481 11.481 12.473 + 0.000000 1.850000 0.000000 + -3.829 7.737 7.896 7.896 10.347 11.147 11.147 12.214 + 0.000000 1.900000 0.000000 + -3.885 8.035 8.107 8.107 10.485 10.869 10.869 11.951 + 0.000000 1.950000 0.000000 + -3.918 8.241 8.259 8.259 10.576 10.677 10.677 11.758 + 0.000000 2.000000 0.000000 + -3.929 8.315 8.315 8.315 10.608 10.608 10.608 11.686 + 1.000000 2.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.966667 1.966667 0.000000 + 0.094 0.627 5.226 5.228 8.490 8.601 18.110 18.171 + 0.933333 1.933333 0.000000 + -0.156 0.906 5.181 5.197 8.547 8.763 17.623 17.930 + 0.900000 1.900000 0.000000 + -0.391 1.186 5.109 5.159 8.675 8.986 16.990 17.650 + 0.866667 1.866667 0.000000 + -0.610 1.463 5.017 5.129 8.865 9.258 16.304 17.354 + 0.833333 1.833333 0.000000 + -0.813 1.728 4.911 5.121 9.109 9.577 15.604 17.045 + 0.800000 1.800000 0.000000 + -0.999 1.971 4.801 5.148 9.396 9.932 14.904 16.722 + 0.766667 1.766667 0.000000 + -1.166 2.184 4.691 5.224 9.720 10.321 14.217 16.386 + 0.733333 1.733333 0.000000 + -1.314 2.358 4.587 5.356 10.074 10.737 13.550 16.032 + 0.700000 1.700000 0.000000 + -1.444 2.491 4.491 5.547 10.452 11.174 12.915 15.658 + 0.666667 1.666667 0.000000 + -1.554 2.584 4.407 5.787 10.853 11.609 12.339 15.265 + 0.633333 1.633333 0.000000 + -1.643 2.646 4.337 6.064 11.272 11.641 12.237 14.859 + 0.600000 1.600000 0.000000 + -1.714 2.683 4.280 6.349 11.186 11.702 12.698 14.431 + 0.566667 1.566667 0.000000 + -1.765 2.703 4.239 6.613 10.783 12.139 13.218 13.996 + 0.533333 1.533333 0.000000 + -1.795 2.714 4.215 6.805 10.506 12.573 13.563 13.753 + 0.500000 1.500000 0.000000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + 0.466667 1.466667 0.000000 + -1.795 2.714 4.215 6.805 10.506 12.573 13.563 13.753 + 0.433333 1.433333 0.000000 + -1.765 2.703 4.239 6.613 10.783 12.139 13.218 13.996 + 0.400000 1.400000 0.000000 + -1.714 2.683 4.280 6.349 11.186 11.702 12.698 14.431 + 0.366667 1.366667 0.000000 + -1.643 2.646 4.337 6.064 11.272 11.641 12.237 14.859 + 0.333333 1.333333 0.000000 + -1.554 2.584 4.407 5.787 10.853 11.609 12.339 15.265 + 0.300000 1.300000 0.000000 + -1.444 2.491 4.491 5.547 10.452 11.174 12.915 15.658 + 0.266667 1.266667 0.000000 + -1.314 2.358 4.587 5.356 10.074 10.737 13.550 16.032 + 0.233333 1.233333 0.000000 + -1.166 2.184 4.691 5.224 9.720 10.321 14.217 16.386 + 0.200000 1.200000 0.000000 + -0.999 1.971 4.801 5.148 9.396 9.932 14.904 16.722 + 0.166667 1.166667 0.000000 + -0.813 1.728 4.911 5.121 9.109 9.577 15.604 17.045 + 0.133333 1.133333 0.000000 + -0.610 1.463 5.017 5.129 8.865 9.258 16.304 17.354 + 0.100000 1.100000 0.000000 + -0.391 1.186 5.109 5.159 8.675 8.986 16.990 17.650 + 0.066667 1.066667 0.000000 + -0.156 0.906 5.181 5.197 8.547 8.763 17.623 17.930 + 0.033333 1.033333 0.000000 + 0.094 0.627 5.226 5.228 8.490 8.601 18.110 18.171 + 0.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 1.000000 1.000000 1.000000 + -3.929 8.315 8.315 8.315 10.608 10.608 10.608 11.686 + 0.975000 0.975000 0.975000 + -3.921 8.208 8.298 8.298 10.631 10.631 10.638 11.742 + 0.950000 0.950000 0.950000 + -3.896 7.928 8.251 8.251 10.689 10.698 10.698 11.918 + 0.925000 0.925000 0.925000 + -3.855 7.541 8.177 8.177 10.701 10.801 10.801 12.207 + 0.900000 0.900000 0.900000 + -3.796 7.097 8.087 8.087 10.667 10.929 10.929 12.574 + 0.875000 0.875000 0.875000 + -3.720 6.624 7.987 7.987 10.600 11.070 11.070 12.981 + 0.850000 0.850000 0.850000 + -3.628 6.138 7.882 7.882 10.515 11.212 11.212 13.407 + 0.825000 0.825000 0.825000 + -3.520 5.648 7.776 7.776 10.422 11.343 11.343 13.836 + 0.800000 0.800000 0.800000 + -3.396 5.161 7.673 7.673 10.327 11.452 11.452 14.260 + 0.775000 0.775000 0.775000 + -3.257 4.680 7.575 7.575 10.227 11.531 11.531 14.670 + 0.750000 0.750000 0.750000 + -3.104 4.207 7.483 7.483 10.129 11.575 11.575 15.049 + 0.725000 0.725000 0.725000 + -2.937 3.747 7.399 7.399 10.043 11.590 11.590 15.364 + 0.700000 0.700000 0.700000 + -2.757 3.305 7.323 7.323 9.963 11.577 11.577 15.549 + 0.675000 0.675000 0.675000 + -2.567 2.880 7.255 7.255 9.891 11.545 11.545 15.589 + 0.650000 0.650000 0.650000 + -2.368 2.478 7.195 7.195 9.828 11.502 11.502 15.547 + 0.625000 0.625000 0.625000 + -2.166 2.102 7.145 7.145 9.771 11.456 11.456 15.476 + 0.600000 0.600000 0.600000 + -1.964 1.760 7.104 7.104 9.727 11.412 11.412 15.405 + 0.575000 0.575000 0.575000 + -1.777 1.461 7.071 7.071 9.693 11.371 11.371 15.344 + 0.550000 0.550000 0.550000 + -1.614 1.222 7.049 7.049 9.669 11.342 11.342 15.299 + 0.525000 0.525000 0.525000 + -1.503 1.063 7.035 7.035 9.647 11.323 11.323 15.270 + 0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 0.550000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + 0.500000 0.600000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + 0.500000 0.650000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + 0.500000 0.700000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + 0.500000 0.750000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + 0.500000 0.800000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + 0.500000 0.850000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + 0.500000 0.900000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + 0.500000 0.950000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + 0.500000 1.000000 0.500000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + 0.500000 1.050000 0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + 0.500000 1.100000 0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + 0.500000 1.150000 0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + 0.500000 1.200000 0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + 0.500000 1.250000 0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + 0.500000 1.300000 0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + 0.500000 1.350000 0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + 0.500000 1.400000 0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + 0.500000 1.450000 0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + 0.500000 1.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 1.500000 1.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 1.466667 1.466667 0.500000 + -1.492 1.054 7.008 7.019 9.677 11.306 11.344 15.287 + 1.433333 1.433333 0.500000 + -1.571 1.188 6.944 6.985 9.783 11.277 11.423 15.359 + 1.400000 1.400000 0.500000 + -1.689 1.393 6.850 6.934 9.927 11.242 11.553 15.437 + 1.366667 1.366667 0.500000 + -1.826 1.653 6.738 6.867 10.090 11.223 11.723 15.385 + 1.333333 1.333333 0.500000 + -1.970 1.955 6.619 6.790 10.228 11.254 11.930 14.988 + 1.300000 1.300000 0.500000 + -2.112 2.289 6.499 6.708 10.294 11.380 12.163 14.392 + 1.266667 1.266667 0.500000 + -2.249 2.643 6.388 6.626 10.276 11.606 12.419 13.760 + 1.233333 1.233333 0.500000 + -2.376 3.011 6.290 6.547 10.198 11.902 12.687 13.150 + 1.200000 1.200000 0.500000 + -2.489 3.382 6.210 6.473 10.076 12.226 12.598 12.957 + 1.166667 1.166667 0.500000 + -2.587 3.746 6.154 6.408 9.916 12.056 12.627 13.221 + 1.133333 1.133333 0.500000 + -2.668 4.084 6.127 6.352 9.718 11.650 12.984 13.460 + 1.100000 1.100000 0.500000 + -2.732 4.377 6.135 6.308 9.490 11.342 13.337 13.669 + 1.066667 1.066667 0.500000 + -2.778 4.601 6.174 6.275 9.260 11.137 13.652 13.830 + 1.033333 1.033333 0.500000 + -2.806 4.737 6.225 6.255 9.084 11.023 13.881 13.933 + 1.000000 1.000000 0.500000 + -2.815 4.782 6.249 6.249 9.017 10.987 13.968 13.968 + 0.966667 0.966667 0.500000 + -2.806 4.737 6.225 6.255 9.084 11.023 13.881 13.933 + 0.933333 0.933333 0.500000 + -2.778 4.601 6.174 6.275 9.260 11.137 13.652 13.830 + 0.900000 0.900000 0.500000 + -2.732 4.377 6.135 6.308 9.490 11.342 13.337 13.669 + 0.866667 0.866667 0.500000 + -2.668 4.084 6.127 6.352 9.718 11.650 12.984 13.460 + 0.833333 0.833333 0.500000 + -2.587 3.746 6.154 6.408 9.916 12.056 12.627 13.221 + 0.800000 0.800000 0.500000 + -2.489 3.382 6.210 6.473 10.076 12.226 12.598 12.957 + 0.766667 0.766667 0.500000 + -2.376 3.011 6.290 6.547 10.198 11.902 12.687 13.150 + 0.733333 0.733333 0.500000 + -2.249 2.643 6.388 6.626 10.276 11.606 12.419 13.760 + 0.700000 0.700000 0.500000 + -2.112 2.289 6.499 6.708 10.294 11.380 12.163 14.392 + 0.666667 0.666667 0.500000 + -1.970 1.955 6.619 6.790 10.228 11.254 11.930 14.988 + 0.633333 0.633333 0.500000 + -1.826 1.653 6.738 6.867 10.090 11.223 11.723 15.385 + 0.600000 0.600000 0.500000 + -1.689 1.393 6.850 6.934 9.927 11.242 11.553 15.437 + 0.566667 0.566667 0.500000 + -1.571 1.188 6.944 6.985 9.783 11.277 11.423 15.359 + 0.533333 0.533333 0.500000 + -1.492 1.054 7.008 7.019 9.677 11.306 11.344 15.287 + 0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + -0.025000 0.975000 -0.025000 + 0.159 0.559 5.198 5.248 8.496 8.597 18.167 18.192 + -0.050000 0.950000 -0.050000 + -0.027 0.769 5.082 5.269 8.519 8.791 17.847 17.918 + -0.075000 0.925000 -0.075000 + -0.203 0.980 4.917 5.305 8.564 9.081 17.416 17.521 + -0.100000 0.900000 -0.100000 + -0.368 1.188 4.733 5.356 8.629 9.443 16.938 17.053 + -0.125000 0.875000 -0.125000 + -0.520 1.383 4.554 5.420 8.712 9.860 16.434 16.546 + -0.150000 0.850000 -0.150000 + -0.660 1.556 4.406 5.497 8.812 10.319 15.937 16.023 + -0.175000 0.825000 -0.175000 + -0.788 1.692 4.309 5.587 8.932 10.814 15.439 15.490 + -0.200000 0.800000 -0.200000 + -0.903 1.775 4.283 5.690 9.066 11.334 14.952 14.957 + -0.225000 0.775000 -0.225000 + -1.005 1.798 4.339 5.804 9.215 11.876 14.431 14.479 + -0.250000 0.750000 -0.250000 + -1.097 1.765 4.476 5.927 9.379 12.428 13.920 14.023 + -0.275000 0.725000 -0.275000 + -1.176 1.690 4.680 6.060 9.552 12.931 13.483 13.591 + -0.300000 0.700000 -0.300000 + -1.243 1.592 4.934 6.199 9.732 12.813 13.180 13.699 + -0.325000 0.675000 -0.325000 + -1.300 1.482 5.225 6.342 9.912 12.370 12.799 14.265 + -0.350000 0.650000 -0.350000 + -1.348 1.372 5.539 6.485 10.079 11.940 12.449 14.841 + -0.375000 0.625000 -0.375000 + -1.385 1.269 5.864 6.625 10.200 11.564 12.132 15.356 + -0.400000 0.600000 -0.400000 + -1.415 1.179 6.189 6.754 10.222 11.310 11.857 15.632 + -0.425000 0.575000 -0.425000 + -1.437 1.106 6.498 6.867 10.096 11.226 11.631 15.580 + -0.450000 0.550000 -0.450000 + -1.451 1.052 6.767 6.954 9.888 11.251 11.459 15.426 + -0.475000 0.525000 -0.475000 + -1.460 1.018 6.959 7.011 9.711 11.297 11.353 15.305 + -0.500000 0.500000 -0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + -0.500000 0.550000 -0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 0.600000 -0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 0.650000 -0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 0.700000 -0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 0.750000 -0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 0.800000 -0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 0.850000 -0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 0.900000 -0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 0.950000 -0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 1.000000 -0.500000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + -0.500000 1.050000 -0.500000 + -1.799 2.632 4.308 6.881 10.411 12.791 13.073 14.384 + -0.500000 1.100000 -0.500000 + -1.779 2.426 4.563 6.891 10.424 12.590 12.708 14.771 + -0.500000 1.150000 -0.500000 + -1.748 2.174 4.898 6.906 10.440 12.320 12.349 15.196 + -0.500000 1.200000 -0.500000 + -1.705 1.915 5.271 6.927 10.447 11.955 12.107 15.584 + -0.500000 1.250000 -0.500000 + -1.655 1.670 5.659 6.951 10.417 11.645 11.884 15.828 + -0.500000 1.300000 -0.500000 + -1.602 1.450 6.044 6.974 10.311 11.432 11.686 15.810 + -0.500000 1.350000 -0.500000 + -1.549 1.265 6.408 6.996 10.122 11.333 11.528 15.633 + -0.500000 1.400000 -0.500000 + -1.504 1.125 6.723 7.015 9.898 11.310 11.412 15.443 + -0.500000 1.450000 -0.500000 + -1.474 1.037 6.947 7.026 9.713 11.313 11.341 15.308 + -0.500000 1.500000 -0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 1.500000 -0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.466667 1.466667 -0.500000 + -1.453 1.014 6.930 7.010 9.732 11.295 11.359 15.318 + 0.433333 1.433333 -0.500000 + -1.423 1.033 6.668 6.948 9.955 11.238 11.492 15.478 + 0.400000 1.400000 -0.500000 + -1.374 1.064 6.315 6.844 10.219 11.160 11.736 15.697 + 0.366667 1.366667 -0.500000 + -1.306 1.105 5.924 6.700 10.463 11.086 12.101 15.901 + 0.333333 1.333333 -0.500000 + -1.215 1.154 5.525 6.519 10.676 11.034 12.576 15.981 + 0.300000 1.300000 -0.500000 + -1.108 1.206 5.136 6.306 10.862 11.013 13.127 15.868 + 0.266667 1.266667 -0.500000 + -0.981 1.258 4.770 6.067 11.027 11.039 13.736 15.404 + 0.233333 1.233333 -0.500000 + -0.837 1.299 4.442 5.810 11.079 11.220 14.383 14.961 + 0.200000 1.200000 -0.500000 + -0.675 1.319 4.165 5.542 11.165 11.407 14.539 14.954 + 0.166667 1.166667 -0.500000 + -0.497 1.305 3.956 5.269 11.287 11.606 14.145 14.605 + 0.133333 1.133333 -0.500000 + -0.305 1.242 3.826 4.999 11.438 11.814 13.771 14.262 + 0.100000 1.100000 -0.500000 + -0.099 1.128 3.781 4.739 11.618 12.030 13.436 13.932 + 0.066667 1.066667 -0.500000 + 0.115 0.968 3.817 4.493 11.819 12.225 13.153 13.612 + 0.033333 1.033333 -0.500000 + 0.337 0.774 3.919 4.269 12.034 12.328 13.003 13.325 + 0.000000 1.000000 -0.500000 + 0.558 0.558 4.074 4.074 12.231 12.231 13.087 13.087 + -0.033333 0.966667 -0.500000 + 0.337 0.774 3.919 4.269 12.034 12.328 13.003 13.325 + -0.066667 0.933333 -0.500000 + 0.115 0.968 3.817 4.493 11.819 12.225 13.153 13.612 + -0.100000 0.900000 -0.500000 + -0.099 1.128 3.781 4.739 11.618 12.030 13.436 13.932 + -0.133333 0.866667 -0.500000 + -0.305 1.242 3.826 4.999 11.438 11.814 13.771 14.262 + -0.166667 0.833333 -0.500000 + -0.497 1.305 3.956 5.269 11.287 11.606 14.145 14.605 + -0.200000 0.800000 -0.500000 + -0.675 1.319 4.165 5.542 11.165 11.407 14.539 14.954 + -0.233333 0.766667 -0.500000 + -0.837 1.299 4.442 5.810 11.079 11.220 14.383 14.961 + -0.266667 0.733333 -0.500000 + -0.981 1.258 4.770 6.067 11.027 11.039 13.736 15.404 + -0.300000 0.700000 -0.500000 + -1.108 1.206 5.136 6.306 10.862 11.013 13.127 15.868 + -0.333333 0.666667 -0.500000 + -1.215 1.154 5.525 6.519 10.676 11.034 12.576 15.981 + -0.366667 0.633333 -0.500000 + -1.306 1.105 5.924 6.700 10.463 11.086 12.101 15.901 + -0.400000 0.600000 -0.500000 + -1.374 1.064 6.315 6.844 10.219 11.160 11.736 15.697 + -0.433333 0.566667 -0.500000 + -1.423 1.033 6.668 6.948 9.955 11.238 11.492 15.478 + -0.466667 0.533333 -0.500000 + -1.453 1.014 6.930 7.010 9.732 11.295 11.359 15.318 + -0.500000 0.500000 -0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.500000 0.500000 0.500000 + -1.463 1.007 7.031 7.031 9.642 11.317 11.317 15.261 + 0.475000 0.475000 0.475000 + -1.503 1.063 7.035 7.035 9.647 11.323 11.323 15.270 + 0.450000 0.450000 0.450000 + -1.614 1.222 7.049 7.049 9.669 11.342 11.342 15.299 + 0.425000 0.425000 0.425000 + -1.777 1.461 7.071 7.071 9.693 11.371 11.371 15.344 + 0.400000 0.400000 0.400000 + -1.964 1.760 7.104 7.104 9.727 11.412 11.412 15.405 + 0.375000 0.375000 0.375000 + -2.166 2.102 7.145 7.145 9.771 11.456 11.456 15.476 + 0.350000 0.350000 0.350000 + -2.368 2.478 7.195 7.195 9.828 11.502 11.502 15.547 + 0.325000 0.325000 0.325000 + -2.567 2.880 7.255 7.255 9.891 11.545 11.545 15.589 + 0.300000 0.300000 0.300000 + -2.757 3.305 7.323 7.323 9.963 11.577 11.577 15.549 + 0.275000 0.275000 0.275000 + -2.937 3.747 7.399 7.399 10.043 11.590 11.590 15.364 + 0.250000 0.250000 0.250000 + -3.104 4.207 7.483 7.483 10.129 11.575 11.575 15.049 + 0.225000 0.225000 0.225000 + -3.257 4.680 7.575 7.575 10.227 11.531 11.531 14.670 + 0.200000 0.200000 0.200000 + -3.396 5.161 7.673 7.673 10.327 11.452 11.452 14.260 + 0.175000 0.175000 0.175000 + -3.520 5.648 7.776 7.776 10.422 11.343 11.343 13.836 + 0.150000 0.150000 0.150000 + -3.628 6.138 7.882 7.882 10.515 11.212 11.212 13.407 + 0.125000 0.125000 0.125000 + -3.720 6.624 7.987 7.987 10.600 11.070 11.070 12.981 + 0.100000 0.100000 0.100000 + -3.796 7.097 8.087 8.087 10.667 10.929 10.929 12.574 + 0.075000 0.075000 0.075000 + -3.855 7.541 8.177 8.177 10.701 10.801 10.801 12.207 + 0.050000 0.050000 0.050000 + -3.896 7.928 8.251 8.251 10.689 10.698 10.698 11.918 + 0.025000 0.025000 0.025000 + -3.921 8.208 8.298 8.298 10.631 10.631 10.638 11.742 + 0.000000 0.000000 0.000000 + -3.929 8.315 8.315 8.315 10.608 10.608 10.608 11.686 + 0.000000 0.050000 0.000000 + -3.918 8.241 8.259 8.259 10.576 10.677 10.677 11.758 + 0.000000 0.100000 0.000000 + -3.885 8.035 8.107 8.107 10.485 10.869 10.869 11.951 + 0.000000 0.150000 0.000000 + -3.829 7.737 7.896 7.896 10.347 11.147 11.147 12.214 + 0.000000 0.200000 0.000000 + -3.750 7.380 7.656 7.656 10.175 11.481 11.481 12.473 + 0.000000 0.250000 0.000000 + -3.649 6.985 7.404 7.404 9.982 11.852 11.852 12.612 + 0.000000 0.300000 0.000000 + -3.527 6.566 7.153 7.153 9.777 12.249 12.249 12.521 + 0.000000 0.350000 0.000000 + -3.381 6.133 6.908 6.908 9.574 12.218 12.664 12.664 + 0.000000 0.400000 0.000000 + -3.215 5.686 6.673 6.673 9.376 11.820 13.085 13.085 + 0.000000 0.450000 0.000000 + -3.025 5.236 6.453 6.453 9.190 11.401 13.524 13.524 + 0.000000 0.500000 0.000000 + -2.815 4.782 6.249 6.249 9.017 10.987 13.968 13.968 + 0.000000 0.550000 0.000000 + -2.584 4.325 6.061 6.061 8.862 10.593 14.419 14.419 + 0.000000 0.600000 0.000000 + -2.331 3.866 5.892 5.892 8.726 10.228 14.875 14.875 + 0.000000 0.650000 0.000000 + -2.059 3.405 5.741 5.741 8.612 9.894 15.331 15.331 + 0.000000 0.700000 0.000000 + -1.765 2.951 5.609 5.609 8.521 9.596 15.798 15.798 + 0.000000 0.750000 0.000000 + -1.455 2.500 5.498 5.498 8.455 9.331 16.269 16.269 + 0.000000 0.800000 0.000000 + -1.127 2.054 5.406 5.406 8.408 9.099 16.738 16.738 + 0.000000 0.850000 0.000000 + -0.781 1.615 5.334 5.334 8.392 8.902 17.207 17.207 + 0.000000 0.900000 0.000000 + -0.417 1.182 5.282 5.282 8.400 8.739 17.663 17.663 + 0.000000 0.950000 0.000000 + -0.038 0.763 5.251 5.251 8.439 8.608 18.077 18.077 + 0.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 1.000000 1.000000 0.000000 + 0.355 0.355 5.240 5.240 8.508 8.508 18.290 18.290 + 0.966667 0.966667 0.000000 + 0.353 0.366 5.162 5.249 8.518 8.619 18.181 18.229 + 0.933333 0.933333 0.000000 + 0.344 0.398 4.954 5.274 8.546 8.921 17.902 18.061 + 0.900000 0.900000 0.000000 + 0.325 0.451 4.677 5.315 8.593 9.359 17.526 17.815 + 0.866667 0.866667 0.000000 + 0.293 0.525 4.379 5.372 8.659 9.887 17.110 17.520 + 0.833333 0.833333 0.000000 + 0.241 0.618 4.097 5.445 8.742 10.476 16.678 17.197 + 0.800000 0.800000 0.000000 + 0.163 0.736 3.853 5.534 8.847 11.113 16.248 16.865 + 0.766667 0.766667 0.000000 + 0.047 0.874 3.663 5.637 8.966 11.778 15.814 16.414 + 0.733333 0.733333 0.000000 + -0.105 1.032 3.536 5.755 9.103 12.465 15.394 15.985 + 0.700000 0.700000 0.000000 + -0.293 1.211 3.476 5.886 9.255 13.157 14.985 15.587 + 0.666667 0.666667 0.000000 + -0.512 1.411 3.479 6.030 9.424 13.822 14.593 15.260 + 0.633333 0.633333 0.000000 + -0.755 1.631 3.538 6.184 9.604 14.215 14.255 15.189 + 0.600000 0.600000 0.000000 + -1.012 1.875 3.648 6.348 9.796 13.854 14.164 14.927 + 0.566667 0.566667 0.000000 + -1.276 2.136 3.800 6.520 9.996 13.511 13.877 14.656 + 0.533333 0.533333 0.000000 + -1.544 2.416 3.988 6.697 10.201 13.183 13.566 14.407 + 0.500000 0.500000 0.000000 + -1.805 2.717 4.206 6.877 10.406 12.875 13.262 14.186 + 0.466667 0.466667 0.000000 + -2.059 3.037 4.452 7.057 10.603 12.586 12.970 13.998 + 0.433333 0.433333 0.000000 + -2.303 3.376 4.721 7.234 10.786 12.315 12.695 13.849 + 0.400000 0.400000 0.000000 + -2.533 3.735 5.011 7.405 10.944 12.066 12.439 13.745 + 0.366667 0.366667 0.000000 + -2.749 4.110 5.317 7.562 11.066 11.832 12.194 13.686 + 0.333333 0.333333 0.000000 + -2.949 4.501 5.639 7.710 11.147 11.620 11.966 13.673 + 0.300000 0.300000 0.000000 + -3.131 4.911 5.973 7.843 11.188 11.432 11.757 13.688 + 0.266667 0.266667 0.000000 + -3.297 5.333 6.313 7.957 11.191 11.259 11.559 13.688 + 0.233333 0.233333 0.000000 + -3.444 5.770 6.655 8.053 11.107 11.168 11.379 13.617 + 0.200000 0.200000 0.000000 + -3.572 6.216 6.994 8.131 10.975 11.123 11.214 13.413 + 0.166667 0.166667 0.000000 + -3.680 6.665 7.322 8.193 10.863 11.062 11.066 13.080 + 0.133333 0.133333 0.000000 + -3.770 7.111 7.629 8.241 10.771 10.923 10.994 12.678 + 0.100000 0.100000 0.000000 + -3.840 7.538 7.901 8.275 10.699 10.800 10.903 12.280 + 0.066667 0.066667 0.000000 + -3.890 7.920 8.119 8.298 10.648 10.700 10.787 11.955 + 0.033333 0.033333 0.000000 + -3.919 8.206 8.264 8.311 10.618 10.632 10.665 11.752 + 0.000000 0.000000 0.000000 + -3.929 8.315 8.315 8.315 10.608 10.608 10.608 11.686 diff --git a/PP/examples/exx_scf_bands_example/reference/sibands.dat.gnu b/PP/examples/exx_scf_bands_example/reference/sibands.dat.gnu new file mode 100644 index 000000000..8d50d7cde --- /dev/null +++ b/PP/examples/exx_scf_bands_example/reference/sibands.dat.gnu @@ -0,0 +1,4632 @@ + 0.0000 -4.9246 + 0.8660 -2.8392 + 2.1651 0.3555 + 2.2084 0.1593 + 2.2517 -0.0273 + 2.2950 -0.2032 + 2.3383 -0.3675 + 2.3816 -0.5202 + 2.4249 -0.6603 + 2.4682 -0.7880 + 2.5115 -0.9029 + 2.5548 -1.0054 + 2.5981 -1.0974 + 2.6414 -1.1758 + 2.6847 -1.2430 + 2.7280 -1.2995 + 2.7713 -1.3475 + 2.8146 -1.3853 + 2.8579 -1.4154 + 2.9012 -1.4365 + 2.9445 -1.4513 + 2.9878 -1.4602 + 3.0311 -1.4631 + 3.0811 -1.4737 + 3.1311 -1.5037 + 3.1811 -1.5493 + 3.2311 -1.6019 + 3.2811 -1.6545 + 3.3311 -1.7054 + 3.3811 -1.7480 + 3.4311 -1.7787 + 3.4811 -1.7986 + 3.5311 -1.8050 + 3.5811 -1.7986 + 3.6311 -1.7787 + 3.6811 -1.7480 + 3.7311 -1.7054 + 3.7811 -1.6545 + 3.8311 -1.6019 + 3.8811 -1.5493 + 3.9311 -1.5037 + 3.9811 -1.4737 + 4.0311 -1.4631 + 4.0311 -1.4631 + 4.0782 -1.4531 + 4.1254 -1.4231 + 4.1725 -1.3740 + 4.2197 -1.3059 + 4.2668 -1.2151 + 4.3139 -1.1082 + 4.3611 -0.9810 + 4.4082 -0.8368 + 4.4554 -0.6755 + 4.5025 -0.4973 + 4.5496 -0.3052 + 4.5968 -0.0993 + 4.6439 0.1153 + 4.6911 0.3370 + 4.7382 0.5578 + 4.7853 0.3370 + 4.8325 0.1153 + 4.8796 -0.0993 + 4.9268 -0.3052 + 4.9739 -0.4973 + 5.0210 -0.6755 + 5.0682 -0.8368 + 5.1153 -0.9810 + 5.1625 -1.1082 + 5.2096 -1.2151 + 5.2567 -1.3059 + 5.3039 -1.3740 + 5.3510 -1.4231 + 5.3982 -1.4531 + 5.4453 -1.4631 + 5.4453 -1.4631 + 5.4886 -1.4602 + 5.5319 -1.4513 + 5.5752 -1.4365 + 5.6185 -1.4154 + 5.6618 -1.3853 + 5.7051 -1.3475 + 5.7484 -1.2995 + 5.7917 -1.2430 + 5.8350 -1.1758 + 5.8783 -1.0974 + 5.9216 -1.0054 + 5.9649 -0.9029 + 6.0082 -0.7880 + 6.0515 -0.6603 + 6.0948 -0.5202 + 6.1381 -0.3675 + 6.1814 -0.2032 + 6.2247 -0.0273 + 6.2680 0.1593 + 6.3113 0.3555 + 6.3613 0.3600 + 6.4113 0.3731 + 6.4613 0.3937 + 6.5113 0.4207 + 6.5613 0.4521 + 6.6113 0.4834 + 6.6613 0.5134 + 6.7113 0.5382 + 6.7613 0.5542 + 6.8113 0.5578 + 6.8613 0.5542 + 6.9113 0.5382 + 6.9613 0.5134 + 7.0113 0.4834 + 7.0613 0.4521 + 7.1113 0.4207 + 7.1613 0.3937 + 7.2113 0.3731 + 7.2613 0.3600 + 7.3113 0.3555 + 7.3113 -3.9291 + 7.3585 -3.9191 + 7.4056 -3.8898 + 7.4527 -3.8397 + 7.4999 -3.7699 + 7.5470 -3.6803 + 7.5942 -3.5715 + 7.6413 -3.4440 + 7.6885 -3.2970 + 7.7356 -3.1308 + 7.7827 -2.9490 + 7.8299 -2.7487 + 7.8770 -2.5330 + 7.9242 -2.3027 + 7.9713 -2.0589 + 8.0184 -1.8050 + 8.0656 -1.5439 + 8.1127 -1.2759 + 8.1599 -1.0118 + 8.2070 -0.7547 + 8.2541 -0.5122 + 8.3013 -0.2931 + 8.3484 -0.1048 + 8.3956 0.0466 + 8.4427 0.1626 + 8.4898 0.2406 + 8.5370 0.2932 + 8.5841 0.3254 + 8.6313 0.3438 + 8.6784 0.3528 + 8.7255 0.3555 + 8.7255 -1.4631 + 8.7688 -1.4602 + 8.8121 -1.4513 + 8.8554 -1.4365 + 8.8987 -1.4154 + 8.9420 -1.3853 + 8.9853 -1.3475 + 9.0287 -1.2995 + 9.0720 -1.2430 + 9.1153 -1.1758 + 9.1586 -1.0974 + 9.2019 -1.0054 + 9.2452 -0.9029 + 9.2885 -0.7880 + 9.3318 -0.6603 + 9.3751 -0.5202 + 9.4184 -0.3675 + 9.4617 -0.2032 + 9.5050 -0.0273 + 9.5483 0.1593 + 9.5916 0.3555 + 9.6416 0.3600 + 9.6916 0.3731 + 9.7416 0.3937 + 9.7916 0.4207 + 9.8416 0.4521 + 9.8916 0.4834 + 9.9416 0.5134 + 9.9916 0.5382 + 10.0416 0.5542 + 10.0916 0.5578 + 10.1416 0.5542 + 10.1916 0.5382 + 10.2416 0.5134 + 10.2916 0.4834 + 10.3416 0.4521 + 10.3916 0.4207 + 10.4416 0.3937 + 10.4916 0.3731 + 10.5416 0.3600 + 10.5916 0.3555 + 10.5916 0.3555 + 10.6387 0.0937 + 10.6858 -0.1557 + 10.7330 -0.3907 + 10.7801 -0.6101 + 10.8273 -0.8131 + 10.8744 -0.9991 + 10.9216 -1.1660 + 10.9687 -1.3143 + 11.0158 -1.4436 + 11.0630 -1.5540 + 11.1101 -1.6433 + 11.1573 -1.7145 + 11.2044 -1.7650 + 11.2515 -1.7952 + 11.2987 -1.8050 + 11.3458 -1.7952 + 11.3930 -1.7650 + 11.4401 -1.7145 + 11.4872 -1.6433 + 11.5344 -1.5540 + 11.5815 -1.4436 + 11.6287 -1.3143 + 11.6758 -1.1660 + 11.7229 -0.9991 + 11.7701 -0.8131 + 11.8172 -0.6101 + 11.8644 -0.3907 + 11.9115 -0.1557 + 11.9586 0.0937 + 12.0058 0.3555 + 12.0058 0.3555 + 12.0491 0.1593 + 12.0924 -0.0273 + 12.1357 -0.2032 + 12.1790 -0.3675 + 12.2223 -0.5202 + 12.2656 -0.6603 + 12.3089 -0.7880 + 12.3522 -0.9029 + 12.3955 -1.0054 + 12.4388 -1.0974 + 12.4821 -1.1758 + 12.5254 -1.2430 + 12.5687 -1.2995 + 12.6120 -1.3475 + 12.6553 -1.3853 + 12.6986 -1.4154 + 12.7419 -1.4365 + 12.7852 -1.4513 + 12.8285 -1.4602 + 12.8718 -1.4631 + 12.9218 -1.4737 + 12.9718 -1.5037 + 13.0218 -1.5493 + 13.0718 -1.6019 + 13.1218 -1.6545 + 13.1718 -1.7054 + 13.2218 -1.7480 + 13.2718 -1.7787 + 13.3218 -1.7986 + 13.3718 -1.8050 + 13.4218 -1.7986 + 13.4718 -1.7787 + 13.5218 -1.7480 + 13.5718 -1.7054 + 13.6218 -1.6545 + 13.6718 -1.6019 + 13.7218 -1.5493 + 13.7718 -1.5037 + 13.8218 -1.4737 + 13.8718 -1.4631 + 13.8718 -1.4631 + 13.9189 -1.4917 + 13.9661 -1.5714 + 14.0132 -1.6893 + 14.0604 -1.8257 + 14.1075 -1.9699 + 14.1546 -2.1122 + 14.2018 -2.2491 + 14.2489 -2.3761 + 14.2961 -2.4889 + 14.3432 -2.5866 + 14.3904 -2.6679 + 14.4375 -2.7318 + 14.4846 -2.7784 + 14.5318 -2.8061 + 14.5789 -2.8154 + 14.6261 -2.8061 + 14.6732 -2.7784 + 14.7203 -2.7318 + 14.7675 -2.6679 + 14.8146 -2.5866 + 14.8618 -2.4889 + 14.9089 -2.3761 + 14.9560 -2.2491 + 15.0032 -2.1122 + 15.0503 -1.9699 + 15.0975 -1.8257 + 15.1446 -1.6893 + 15.1917 -1.5714 + 15.2389 -1.4917 + 15.2860 -1.4631 + 15.2860 -1.4631 + 15.3293 -1.4602 + 15.3726 -1.4513 + 15.4159 -1.4365 + 15.4592 -1.4154 + 15.5025 -1.3853 + 15.5458 -1.3475 + 15.5891 -1.2995 + 15.6324 -1.2430 + 15.6757 -1.1758 + 15.7190 -1.0974 + 15.7623 -1.0054 + 15.8056 -0.9029 + 15.8489 -0.7880 + 15.8922 -0.6603 + 15.9355 -0.5202 + 15.9788 -0.3675 + 16.0221 -0.2032 + 16.0654 -0.0273 + 16.1087 0.1593 + 16.1520 0.3555 + 16.2020 -0.0384 + 16.2520 -0.4175 + 16.3020 -0.7806 + 16.3520 -1.1270 + 16.4020 -1.4549 + 16.4520 -1.7653 + 16.5020 -2.0589 + 16.5520 -2.3305 + 16.6020 -2.5844 + 16.6520 -2.8154 + 16.7020 -3.0255 + 16.7520 -3.2152 + 16.8020 -3.3814 + 16.8520 -3.5267 + 16.9020 -3.6493 + 16.9520 -3.7504 + 17.0020 -3.8292 + 17.0520 -3.8855 + 17.1020 -3.9178 + 17.1520 -3.9291 + 17.1520 0.3555 + 17.1992 0.0937 + 17.2463 -0.1557 + 17.2935 -0.3907 + 17.3406 -0.6101 + 17.3877 -0.8131 + 17.4349 -0.9991 + 17.4820 -1.1660 + 17.5292 -1.3143 + 17.5763 -1.4436 + 17.6234 -1.5540 + 17.6706 -1.6433 + 17.7177 -1.7145 + 17.7649 -1.7650 + 17.8120 -1.7952 + 17.8592 -1.8050 + 17.9063 -1.7952 + 17.9534 -1.7650 + 18.0006 -1.7145 + 18.0477 -1.6433 + 18.0949 -1.5540 + 18.1420 -1.4436 + 18.1891 -1.3143 + 18.2363 -1.1660 + 18.2834 -0.9991 + 18.3306 -0.8131 + 18.3777 -0.6101 + 18.4248 -0.3907 + 18.4720 -0.1557 + 18.5191 0.0937 + 18.5663 0.3555 + 18.5663 -3.9291 + 18.6096 -3.9210 + 18.6529 -3.8956 + 18.6962 -3.8545 + 18.7395 -3.7956 + 18.7828 -3.7201 + 18.8261 -3.6281 + 18.8694 -3.5203 + 18.9127 -3.3957 + 18.9560 -3.2574 + 18.9993 -3.1036 + 19.0426 -2.9373 + 19.0859 -2.7573 + 19.1292 -2.5667 + 19.1725 -2.3681 + 19.2158 -2.1661 + 19.2591 -1.9643 + 19.3024 -1.7769 + 19.3457 -1.6143 + 19.3890 -1.5033 + 19.4323 -1.4631 + 19.4823 -1.4737 + 19.5323 -1.5037 + 19.5823 -1.5493 + 19.6323 -1.6019 + 19.6823 -1.6545 + 19.7323 -1.7054 + 19.7823 -1.7480 + 19.8323 -1.7787 + 19.8823 -1.7986 + 19.9323 -1.8050 + 19.9823 -1.7986 + 20.0323 -1.7787 + 20.0823 -1.7480 + 20.1323 -1.7054 + 20.1823 -1.6545 + 20.2323 -1.6019 + 20.2823 -1.5493 + 20.3323 -1.5037 + 20.3823 -1.4737 + 20.4323 -1.4631 + 20.4323 -1.4631 + 20.4794 -1.4917 + 20.5266 -1.5714 + 20.5737 -1.6893 + 20.6208 -1.8257 + 20.6680 -1.9699 + 20.7151 -2.1122 + 20.7623 -2.2491 + 20.8094 -2.3761 + 20.8565 -2.4889 + 20.9037 -2.5866 + 20.9508 -2.6679 + 20.9980 -2.7318 + 21.0451 -2.7784 + 21.0923 -2.8061 + 21.1394 -2.8154 + 21.1865 -2.8061 + 21.2337 -2.7784 + 21.2808 -2.7318 + 21.3280 -2.6679 + 21.3751 -2.5866 + 21.4222 -2.4889 + 21.4694 -2.3761 + 21.5165 -2.2491 + 21.5637 -2.1122 + 21.6108 -1.9699 + 21.6579 -1.8257 + 21.7051 -1.6893 + 21.7522 -1.5714 + 21.7994 -1.4917 + 21.8465 -1.4631 + 21.8465 0.3555 + 21.8898 0.1593 + 21.9331 -0.0273 + 21.9764 -0.2032 + 22.0197 -0.3675 + 22.0630 -0.5202 + 22.1063 -0.6603 + 22.1496 -0.7880 + 22.1929 -0.9029 + 22.2362 -1.0054 + 22.2795 -1.0974 + 22.3228 -1.1758 + 22.3661 -1.2430 + 22.4094 -1.2995 + 22.4527 -1.3475 + 22.4960 -1.3853 + 22.5393 -1.4154 + 22.5826 -1.4365 + 22.6259 -1.4513 + 22.6692 -1.4602 + 22.7125 -1.4631 + 22.7625 -1.4737 + 22.8125 -1.5037 + 22.8625 -1.5493 + 22.9125 -1.6019 + 22.9625 -1.6545 + 23.0125 -1.7054 + 23.0625 -1.7480 + 23.1125 -1.7787 + 23.1625 -1.7986 + 23.2125 -1.8050 + 23.2625 -1.7986 + 23.3125 -1.7787 + 23.3625 -1.7480 + 23.4125 -1.7054 + 23.4625 -1.6545 + 23.5125 -1.6019 + 23.5625 -1.5493 + 23.6125 -1.5037 + 23.6625 -1.4737 + 23.7125 -1.4631 + 23.7125 -1.4631 + 23.7597 -1.4531 + 23.8068 -1.4231 + 23.8539 -1.3740 + 23.9011 -1.3059 + 23.9482 -1.2151 + 23.9954 -1.1082 + 24.0425 -0.9810 + 24.0896 -0.8368 + 24.1368 -0.6755 + 24.1839 -0.4973 + 24.2311 -0.3052 + 24.2782 -0.0993 + 24.3253 0.1153 + 24.3725 0.3370 + 24.4196 0.5578 + 24.4668 0.3370 + 24.5139 0.1153 + 24.5611 -0.0993 + 24.6082 -0.3052 + 24.6553 -0.4973 + 24.7025 -0.6755 + 24.7496 -0.8368 + 24.7968 -0.9810 + 24.8439 -1.1082 + 24.8910 -1.2151 + 24.9382 -1.3059 + 24.9853 -1.3740 + 25.0325 -1.4231 + 25.0796 -1.4531 + 25.1267 -1.4631 + 25.1267 -1.4631 + 25.1700 -1.5033 + 25.2133 -1.6143 + 25.2566 -1.7769 + 25.2999 -1.9643 + 25.3432 -2.1661 + 25.3865 -2.3681 + 25.4298 -2.5667 + 25.4731 -2.7573 + 25.5164 -2.9373 + 25.5597 -3.1036 + 25.6031 -3.2574 + 25.6464 -3.3957 + 25.6897 -3.5203 + 25.7330 -3.6281 + 25.7763 -3.7201 + 25.8196 -3.7956 + 25.8629 -3.8545 + 25.9062 -3.8956 + 25.9495 -3.9210 + 25.9928 -3.9291 + 26.0428 -3.9178 + 26.0928 -3.8855 + 26.1428 -3.8292 + 26.1928 -3.7504 + 26.2428 -3.6493 + 26.2928 -3.5267 + 26.3428 -3.3814 + 26.3928 -3.2152 + 26.4428 -3.0255 + 26.4928 -2.8154 + 26.5428 -2.5844 + 26.5928 -2.3305 + 26.6428 -2.0589 + 26.6928 -1.7653 + 26.7428 -1.4549 + 26.7928 -1.1270 + 26.8428 -0.7806 + 26.8928 -0.4175 + 26.9428 -0.0384 + 26.9928 0.3555 + 26.9928 0.3555 + 27.0399 0.3528 + 27.0870 0.3438 + 27.1342 0.3254 + 27.1813 0.2932 + 27.2285 0.2406 + 27.2756 0.1626 + 27.3227 0.0466 + 27.3699 -0.1048 + 27.4170 -0.2931 + 27.4642 -0.5122 + 27.5113 -0.7547 + 27.5584 -1.0118 + 27.6056 -1.2759 + 27.6527 -1.5439 + 27.6999 -1.8050 + 27.7470 -2.0589 + 27.7941 -2.3027 + 27.8413 -2.5330 + 27.8884 -2.7487 + 27.9356 -2.9490 + 27.9827 -3.1308 + 28.0299 -3.2970 + 28.0770 -3.4440 + 28.1241 -3.5715 + 28.1713 -3.6803 + 28.2184 -3.7699 + 28.2656 -3.8397 + 28.3127 -3.8898 + 28.3598 -3.9191 + 28.4070 -3.9291 + + 0.0000 2.8170 + 0.8660 0.2229 + 2.1651 0.3555 + 2.2084 0.5595 + 2.2517 0.7688 + 2.2950 0.9800 + 2.3383 1.1877 + 2.3816 1.3828 + 2.4249 1.5563 + 2.4682 1.6915 + 2.5115 1.7747 + 2.5548 1.7981 + 2.5981 1.7647 + 2.6414 1.6901 + 2.6847 1.5919 + 2.7280 1.4820 + 2.7713 1.3723 + 2.8146 1.2692 + 2.8579 1.1791 + 2.9012 1.1061 + 2.9445 1.0516 + 2.9878 1.0182 + 3.0311 1.0070 + 3.0811 1.0371 + 3.1311 1.1255 + 3.1811 1.2652 + 3.2311 1.4495 + 3.2811 1.6700 + 3.3311 1.9152 + 3.3811 2.1742 + 3.4311 2.4262 + 3.4811 2.6320 + 3.5311 2.7172 + 3.5811 2.6320 + 3.6311 2.4262 + 3.6811 2.1742 + 3.7311 1.9152 + 3.7811 1.6700 + 3.8311 1.4495 + 3.8811 1.2652 + 3.9311 1.1255 + 3.9811 1.0371 + 4.0311 1.0070 + 4.0311 1.0070 + 4.0782 1.0135 + 4.1254 1.0329 + 4.1725 1.0639 + 4.2197 1.1045 + 4.2668 1.1541 + 4.3139 1.2063 + 4.3611 1.2578 + 4.4082 1.2993 + 4.4554 1.3194 + 4.5025 1.3045 + 4.5496 1.2420 + 4.5968 1.1285 + 4.6439 0.9676 + 4.6911 0.7737 + 4.7382 0.5578 + 4.7853 0.7737 + 4.8325 0.9676 + 4.8796 1.1285 + 4.9268 1.2420 + 4.9739 1.3045 + 5.0210 1.3194 + 5.0682 1.2993 + 5.1153 1.2578 + 5.1625 1.2063 + 5.2096 1.1541 + 5.2567 1.1045 + 5.3039 1.0639 + 5.3510 1.0329 + 5.3982 1.0135 + 5.4453 1.0070 + 5.4453 1.0070 + 5.4886 1.0182 + 5.5319 1.0516 + 5.5752 1.1061 + 5.6185 1.1791 + 5.6618 1.2692 + 5.7051 1.3723 + 5.7484 1.4820 + 5.7917 1.5919 + 5.8350 1.6901 + 5.8783 1.7647 + 5.9216 1.7981 + 5.9649 1.7747 + 6.0082 1.6915 + 6.0515 1.5563 + 6.0948 1.3828 + 6.1381 1.1877 + 6.1814 0.9800 + 6.2247 0.7688 + 6.2680 0.5595 + 6.3113 0.3555 + 6.3613 0.3600 + 6.4113 0.3731 + 6.4613 0.3937 + 6.5113 0.4207 + 6.5613 0.4521 + 6.6113 0.4834 + 6.6613 0.5134 + 6.7113 0.5382 + 6.7613 0.5542 + 6.8113 0.5578 + 6.8613 0.5542 + 6.9113 0.5382 + 6.9613 0.5134 + 7.0113 0.4834 + 7.0613 0.4521 + 7.1113 0.4207 + 7.1613 0.3937 + 7.2113 0.3731 + 7.2613 0.3600 + 7.3113 0.3555 + 7.3113 8.3152 + 7.3585 8.2055 + 7.4056 7.9202 + 7.4527 7.5384 + 7.4999 7.1108 + 7.5470 6.6651 + 7.5942 6.2155 + 7.6413 5.7698 + 7.6885 5.3330 + 7.7356 4.9106 + 7.7827 4.5014 + 7.8299 4.1098 + 7.8770 3.7351 + 7.9242 3.3761 + 7.9713 3.0371 + 8.0184 2.7172 + 8.0656 2.4162 + 8.1127 2.1356 + 8.1599 1.8748 + 8.2070 1.6313 + 8.2541 1.4115 + 8.3013 1.2105 + 8.3484 1.0318 + 8.3956 0.8736 + 8.4427 0.7364 + 8.4898 0.6179 + 8.5370 0.5249 + 8.5841 0.4506 + 8.6313 0.3979 + 8.6784 0.3661 + 8.7255 0.3555 + 8.7255 1.0070 + 8.7688 1.0182 + 8.8121 1.0516 + 8.8554 1.1061 + 8.8987 1.1791 + 8.9420 1.2692 + 8.9853 1.3723 + 9.0287 1.4820 + 9.0720 1.5919 + 9.1153 1.6901 + 9.1586 1.7647 + 9.2019 1.7981 + 9.2452 1.7747 + 9.2885 1.6915 + 9.3318 1.5563 + 9.3751 1.3828 + 9.4184 1.1877 + 9.4617 0.9800 + 9.5050 0.7688 + 9.5483 0.5595 + 9.5916 0.3555 + 9.6416 0.3600 + 9.6916 0.3731 + 9.7416 0.3937 + 9.7916 0.4207 + 9.8416 0.4521 + 9.8916 0.4834 + 9.9416 0.5134 + 9.9916 0.5382 + 10.0416 0.5542 + 10.0916 0.5578 + 10.1416 0.5542 + 10.1916 0.5382 + 10.2416 0.5134 + 10.2916 0.4834 + 10.3416 0.4521 + 10.3916 0.4207 + 10.4416 0.3937 + 10.4916 0.3731 + 10.5416 0.3600 + 10.5916 0.3555 + 10.5916 0.3555 + 10.6387 0.6272 + 10.6858 0.9055 + 10.7330 1.1861 + 10.7801 1.4630 + 10.8273 1.7283 + 10.8744 1.9710 + 10.9216 2.1845 + 10.9687 2.3585 + 11.0158 2.4907 + 11.0630 2.5838 + 11.1101 2.6458 + 11.1573 2.6828 + 11.2044 2.7034 + 11.2515 2.7138 + 11.2987 2.7172 + 11.3458 2.7138 + 11.3930 2.7034 + 11.4401 2.6828 + 11.4872 2.6458 + 11.5344 2.5838 + 11.5815 2.4907 + 11.6287 2.3585 + 11.6758 2.1845 + 11.7229 1.9710 + 11.7701 1.7283 + 11.8172 1.4630 + 11.8644 1.1861 + 11.9115 0.9055 + 11.9586 0.6272 + 12.0058 0.3555 + 12.0058 0.3555 + 12.0491 0.5595 + 12.0924 0.7688 + 12.1357 0.9800 + 12.1790 1.1877 + 12.2223 1.3828 + 12.2656 1.5563 + 12.3089 1.6915 + 12.3522 1.7747 + 12.3955 1.7981 + 12.4388 1.7647 + 12.4821 1.6901 + 12.5254 1.5919 + 12.5687 1.4820 + 12.6120 1.3723 + 12.6553 1.2692 + 12.6986 1.1791 + 12.7419 1.1061 + 12.7852 1.0516 + 12.8285 1.0182 + 12.8718 1.0070 + 12.9218 1.0371 + 12.9718 1.1255 + 13.0218 1.2652 + 13.0718 1.4495 + 13.1218 1.6700 + 13.1718 1.9152 + 13.2218 2.1742 + 13.2718 2.4262 + 13.3218 2.6320 + 13.3718 2.7172 + 13.4218 2.6320 + 13.4718 2.4262 + 13.5218 2.1742 + 13.5718 1.9152 + 13.6218 1.6700 + 13.6718 1.4495 + 13.7218 1.2652 + 13.7718 1.1255 + 13.8218 1.0371 + 13.8718 1.0070 + 13.8718 1.0070 + 13.9189 1.0538 + 13.9661 1.1878 + 14.0132 1.3927 + 14.0604 1.6535 + 14.1075 1.9554 + 14.1546 2.2885 + 14.2018 2.6425 + 14.2489 3.0113 + 14.2961 3.3825 + 14.3432 3.7460 + 14.3904 4.0843 + 14.4375 4.3771 + 14.4846 4.6007 + 14.5318 4.7367 + 14.5789 4.7818 + 14.6261 4.7367 + 14.6732 4.6007 + 14.7203 4.3771 + 14.7675 4.0843 + 14.8146 3.7460 + 14.8618 3.3825 + 14.9089 3.0113 + 14.9560 2.6425 + 15.0032 2.2885 + 15.0503 1.9554 + 15.0975 1.6535 + 15.1446 1.3927 + 15.1917 1.1878 + 15.2389 1.0538 + 15.2860 1.0070 + 15.2860 1.0070 + 15.3293 1.0182 + 15.3726 1.0516 + 15.4159 1.1061 + 15.4592 1.1791 + 15.5025 1.2692 + 15.5458 1.3723 + 15.5891 1.4820 + 15.6324 1.5919 + 15.6757 1.6901 + 15.7190 1.7647 + 15.7623 1.7981 + 15.8056 1.7747 + 15.8489 1.6915 + 15.8922 1.5563 + 15.9355 1.3828 + 15.9788 1.1877 + 16.0221 0.9800 + 16.0654 0.7688 + 16.1087 0.5595 + 16.1520 0.3555 + 16.2020 0.7628 + 16.2520 1.1823 + 16.3020 1.6146 + 16.3520 2.0536 + 16.4020 2.5000 + 16.4520 2.9509 + 16.5020 3.4054 + 16.5520 3.8662 + 16.6020 4.3245 + 16.6520 4.7818 + 16.7020 5.2362 + 16.7520 5.6861 + 16.8020 6.1329 + 16.8520 6.5659 + 16.9020 6.9847 + 16.9520 7.3796 + 17.0020 7.7374 + 17.0520 8.0353 + 17.1020 8.2413 + 17.1520 8.3152 + 17.1520 0.3555 + 17.1992 0.6272 + 17.2463 0.9055 + 17.2935 1.1861 + 17.3406 1.4630 + 17.3877 1.7283 + 17.4349 1.9710 + 17.4820 2.1845 + 17.5292 2.3585 + 17.5763 2.4907 + 17.6234 2.5838 + 17.6706 2.6458 + 17.7177 2.6828 + 17.7649 2.7034 + 17.8120 2.7138 + 17.8592 2.7172 + 17.9063 2.7138 + 17.9534 2.7034 + 18.0006 2.6828 + 18.0477 2.6458 + 18.0949 2.5838 + 18.1420 2.4907 + 18.1891 2.3585 + 18.2363 2.1845 + 18.2834 1.9710 + 18.3306 1.7283 + 18.3777 1.4630 + 18.4248 1.1861 + 18.4720 0.9055 + 18.5191 0.6272 + 18.5663 0.3555 + 18.5663 8.3152 + 18.6096 8.2082 + 18.6529 7.9281 + 18.6962 7.5408 + 18.7395 7.0968 + 18.7828 6.6239 + 18.8261 6.1379 + 18.8694 5.6482 + 18.9127 5.1614 + 18.9560 4.6802 + 18.9993 4.2072 + 19.0426 3.7470 + 19.0859 3.3046 + 19.1292 2.8805 + 19.1725 2.4782 + 19.2158 2.1023 + 19.2591 1.7599 + 19.3024 1.4609 + 19.3457 1.2224 + 19.3890 1.0633 + 19.4323 1.0070 + 19.4823 1.0371 + 19.5323 1.1255 + 19.5823 1.2652 + 19.6323 1.4495 + 19.6823 1.6700 + 19.7323 1.9152 + 19.7823 2.1742 + 19.8323 2.4262 + 19.8823 2.6320 + 19.9323 2.7172 + 19.9823 2.6320 + 20.0323 2.4262 + 20.0823 2.1742 + 20.1323 1.9152 + 20.1823 1.6700 + 20.2323 1.4495 + 20.2823 1.2652 + 20.3323 1.1255 + 20.3823 1.0371 + 20.4323 1.0070 + 20.4323 1.0070 + 20.4794 1.0538 + 20.5266 1.1878 + 20.5737 1.3927 + 20.6208 1.6535 + 20.6680 1.9554 + 20.7151 2.2885 + 20.7623 2.6425 + 20.8094 3.0113 + 20.8565 3.3825 + 20.9037 3.7460 + 20.9508 4.0843 + 20.9980 4.3771 + 21.0451 4.6007 + 21.0923 4.7367 + 21.1394 4.7818 + 21.1865 4.7367 + 21.2337 4.6007 + 21.2808 4.3771 + 21.3280 4.0843 + 21.3751 3.7460 + 21.4222 3.3825 + 21.4694 3.0113 + 21.5165 2.6425 + 21.5637 2.2885 + 21.6108 1.9554 + 21.6579 1.6535 + 21.7051 1.3927 + 21.7522 1.1878 + 21.7994 1.0538 + 21.8465 1.0070 + 21.8465 0.3555 + 21.8898 0.5595 + 21.9331 0.7688 + 21.9764 0.9800 + 22.0197 1.1877 + 22.0630 1.3828 + 22.1063 1.5563 + 22.1496 1.6915 + 22.1929 1.7747 + 22.2362 1.7981 + 22.2795 1.7647 + 22.3228 1.6901 + 22.3661 1.5919 + 22.4094 1.4820 + 22.4527 1.3723 + 22.4960 1.2692 + 22.5393 1.1791 + 22.5826 1.1061 + 22.6259 1.0516 + 22.6692 1.0182 + 22.7125 1.0070 + 22.7625 1.0371 + 22.8125 1.1255 + 22.8625 1.2652 + 22.9125 1.4495 + 22.9625 1.6700 + 23.0125 1.9152 + 23.0625 2.1742 + 23.1125 2.4262 + 23.1625 2.6320 + 23.2125 2.7172 + 23.2625 2.6320 + 23.3125 2.4262 + 23.3625 2.1742 + 23.4125 1.9152 + 23.4625 1.6700 + 23.5125 1.4495 + 23.5625 1.2652 + 23.6125 1.1255 + 23.6625 1.0371 + 23.7125 1.0070 + 23.7125 1.0070 + 23.7597 1.0135 + 23.8068 1.0329 + 23.8539 1.0639 + 23.9011 1.1045 + 23.9482 1.1541 + 23.9954 1.2063 + 24.0425 1.2578 + 24.0896 1.2993 + 24.1368 1.3194 + 24.1839 1.3045 + 24.2311 1.2420 + 24.2782 1.1285 + 24.3253 0.9676 + 24.3725 0.7737 + 24.4196 0.5578 + 24.4668 0.7737 + 24.5139 0.9676 + 24.5611 1.1285 + 24.6082 1.2420 + 24.6553 1.3045 + 24.7025 1.3194 + 24.7496 1.2993 + 24.7968 1.2578 + 24.8439 1.2063 + 24.8910 1.1541 + 24.9382 1.1045 + 24.9853 1.0639 + 25.0325 1.0329 + 25.0796 1.0135 + 25.1267 1.0070 + 25.1267 1.0070 + 25.1700 1.0633 + 25.2133 1.2224 + 25.2566 1.4609 + 25.2999 1.7599 + 25.3432 2.1023 + 25.3865 2.4782 + 25.4298 2.8805 + 25.4731 3.3046 + 25.5164 3.7470 + 25.5597 4.2072 + 25.6031 4.6802 + 25.6464 5.1614 + 25.6897 5.6482 + 25.7330 6.1379 + 25.7763 6.6239 + 25.8196 7.0968 + 25.8629 7.5408 + 25.9062 7.9281 + 25.9495 8.2082 + 25.9928 8.3152 + 26.0428 8.2413 + 26.0928 8.0353 + 26.1428 7.7374 + 26.1928 7.3796 + 26.2428 6.9847 + 26.2928 6.5659 + 26.3428 6.1329 + 26.3928 5.6861 + 26.4428 5.2362 + 26.4928 4.7818 + 26.5428 4.3245 + 26.5928 3.8662 + 26.6428 3.4054 + 26.6928 2.9509 + 26.7428 2.5000 + 26.7928 2.0536 + 26.8428 1.6146 + 26.8928 1.1823 + 26.9428 0.7628 + 26.9928 0.3555 + 26.9928 0.3555 + 27.0399 0.3661 + 27.0870 0.3979 + 27.1342 0.4506 + 27.1813 0.5249 + 27.2285 0.6179 + 27.2756 0.7364 + 27.3227 0.8736 + 27.3699 1.0318 + 27.4170 1.2105 + 27.4642 1.4115 + 27.5113 1.6313 + 27.5584 1.8748 + 27.6056 2.1356 + 27.6527 2.4162 + 27.6999 2.7172 + 27.7470 3.0371 + 27.7941 3.3761 + 27.8413 3.7351 + 27.8884 4.1098 + 27.9356 4.5014 + 27.9827 4.9106 + 28.0299 5.3330 + 28.0770 5.7698 + 28.1241 6.2155 + 28.1713 6.6651 + 28.2184 7.1108 + 28.2656 7.5384 + 28.3127 7.9202 + 28.3598 8.2055 + 28.4070 8.3152 + + 0.0000 5.9667 + 0.8660 3.1434 + 2.1651 5.2405 + 2.2084 5.1980 + 2.2517 5.0816 + 2.2950 4.9169 + 2.3383 4.7328 + 2.3816 4.5543 + 2.4249 4.4058 + 2.4682 4.3087 + 2.5115 4.2828 + 2.5548 4.3392 + 2.5981 4.4757 + 2.6414 4.6796 + 2.6847 4.9340 + 2.7280 5.2247 + 2.7713 5.5392 + 2.8146 5.8638 + 2.8579 6.1890 + 2.9012 6.4984 + 2.9445 6.7675 + 2.9878 6.9592 + 3.0311 7.0306 + 3.0811 6.9470 + 3.1311 6.7230 + 3.1811 6.4082 + 3.2311 6.0443 + 3.2811 5.6591 + 3.3311 5.2708 + 3.3811 4.8978 + 3.4311 4.5629 + 3.4811 4.3080 + 3.5311 4.2062 + 3.5811 4.3080 + 3.6311 4.5629 + 3.6811 4.8978 + 3.7311 5.2708 + 3.7811 5.6591 + 3.8311 6.0443 + 3.8811 6.4082 + 3.9311 6.7230 + 3.9811 6.9470 + 4.0311 7.0306 + 4.0311 7.0306 + 4.0782 6.9298 + 4.1254 6.6680 + 4.1725 6.3155 + 4.2197 5.9243 + 4.2668 5.5254 + 4.3139 5.1357 + 4.3611 4.7696 + 4.4082 4.4416 + 4.4554 4.1649 + 4.5025 3.9556 + 4.5496 3.8261 + 4.5968 3.7814 + 4.6439 3.8169 + 4.6911 3.9194 + 4.7382 4.0739 + 4.7853 3.9194 + 4.8325 3.8169 + 4.8796 3.7814 + 4.9268 3.8261 + 4.9739 3.9556 + 5.0210 4.1649 + 5.0682 4.4416 + 5.1153 4.7696 + 5.1625 5.1357 + 5.2096 5.5254 + 5.2567 5.9243 + 5.3039 6.3155 + 5.3510 6.6680 + 5.3982 6.9298 + 5.4453 7.0306 + 5.4453 7.0306 + 5.4886 6.9592 + 5.5319 6.7675 + 5.5752 6.4984 + 5.6185 6.1890 + 5.6618 5.8638 + 5.7051 5.5392 + 5.7484 5.2247 + 5.7917 4.9340 + 5.8350 4.6796 + 5.8783 4.4757 + 5.9216 4.3392 + 5.9649 4.2828 + 6.0082 4.3087 + 6.0515 4.4058 + 6.0948 4.5543 + 6.1381 4.7328 + 6.1814 4.9169 + 6.2247 5.0816 + 6.2680 5.1980 + 6.3113 5.2405 + 6.3613 5.2000 + 6.4113 5.0892 + 6.4613 4.9317 + 6.5113 4.7532 + 6.5613 4.5740 + 6.6113 4.4087 + 6.6613 4.2690 + 6.7113 4.1631 + 6.7613 4.0969 + 6.8113 4.0739 + 6.8613 4.0969 + 6.9113 4.1631 + 6.9613 4.2690 + 7.0113 4.4087 + 7.0613 4.5740 + 7.1113 4.7532 + 7.1613 4.9317 + 7.2113 5.0892 + 7.2613 5.2000 + 7.3113 5.2405 + 7.3113 8.3152 + 7.3585 8.2643 + 7.4056 8.1194 + 7.4527 7.9009 + 7.4999 7.6292 + 7.5470 7.3224 + 7.5942 6.9942 + 7.6413 6.6552 + 7.6885 6.3126 + 7.7356 5.9727 + 7.7827 5.6389 + 7.8299 5.3175 + 7.8770 5.0112 + 7.9242 4.7215 + 7.9713 4.4520 + 8.0184 4.2062 + 8.0656 3.9875 + 8.1127 3.8001 + 8.1599 3.6482 + 8.2070 3.5383 + 8.2541 3.4788 + 8.3013 3.4757 + 8.3484 3.5364 + 8.3956 3.6631 + 8.4427 3.8533 + 8.4898 4.0969 + 8.5370 4.3793 + 8.5841 4.6766 + 8.6313 4.9542 + 8.6784 5.1615 + 8.7255 5.2405 + 8.7255 7.0306 + 8.7688 6.9592 + 8.8121 6.7675 + 8.8554 6.4984 + 8.8987 6.1890 + 8.9420 5.8638 + 8.9853 5.5392 + 9.0287 5.2247 + 9.0720 4.9340 + 9.1153 4.6796 + 9.1586 4.4757 + 9.2019 4.3392 + 9.2452 4.2828 + 9.2885 4.3087 + 9.3318 4.4058 + 9.3751 4.5543 + 9.4184 4.7328 + 9.4617 4.9169 + 9.5050 5.0816 + 9.5483 5.1980 + 9.5916 5.2405 + 9.6416 5.2000 + 9.6916 5.0892 + 9.7416 4.9317 + 9.7916 4.7532 + 9.8416 4.5740 + 9.8916 4.4087 + 9.9416 4.2690 + 9.9916 4.1631 + 10.0416 4.0969 + 10.0916 4.0739 + 10.1416 4.0969 + 10.1916 4.1631 + 10.2416 4.2690 + 10.2916 4.4087 + 10.3416 4.5740 + 10.3916 4.7532 + 10.4416 4.9317 + 10.4916 5.0892 + 10.5416 5.2000 + 10.5916 5.2405 + 10.5916 5.2405 + 10.6387 5.2259 + 10.6858 5.1812 + 10.7330 5.1092 + 10.7801 5.0166 + 10.8273 4.9114 + 10.8744 4.8007 + 10.9216 4.6911 + 10.9687 4.5867 + 11.0158 4.4908 + 11.0630 4.4067 + 11.1101 4.3365 + 11.1573 4.2798 + 11.2044 4.2392 + 11.2515 4.2145 + 11.2987 4.2062 + 11.3458 4.2145 + 11.3930 4.2392 + 11.4401 4.2798 + 11.4872 4.3365 + 11.5344 4.4067 + 11.5815 4.4908 + 11.6287 4.5867 + 11.6758 4.6911 + 11.7229 4.8007 + 11.7701 4.9114 + 11.8172 5.0166 + 11.8644 5.1092 + 11.9115 5.1812 + 11.9586 5.2259 + 12.0058 5.2405 + 12.0058 5.2405 + 12.0491 5.1980 + 12.0924 5.0816 + 12.1357 4.9169 + 12.1790 4.7328 + 12.2223 4.5543 + 12.2656 4.4058 + 12.3089 4.3087 + 12.3522 4.2828 + 12.3955 4.3392 + 12.4388 4.4757 + 12.4821 4.6796 + 12.5254 4.9340 + 12.5687 5.2247 + 12.6120 5.5392 + 12.6553 5.8638 + 12.6986 6.1890 + 12.7419 6.4984 + 12.7852 6.7675 + 12.8285 6.9592 + 12.8718 7.0306 + 12.9218 6.9470 + 12.9718 6.7230 + 13.0218 6.4082 + 13.0718 6.0443 + 13.1218 5.6591 + 13.1718 5.2708 + 13.2218 4.8978 + 13.2718 4.5629 + 13.3218 4.3080 + 13.3718 4.2062 + 13.4218 4.3080 + 13.4718 4.5629 + 13.5218 4.8978 + 13.5718 5.2708 + 13.6218 5.6591 + 13.6718 6.0443 + 13.7218 6.4082 + 13.7718 6.7230 + 13.8218 6.9470 + 13.8718 7.0306 + 13.8718 7.0306 + 13.9189 7.0079 + 13.9661 6.9444 + 14.0132 6.8501 + 14.0604 6.7382 + 14.1075 6.6185 + 14.1546 6.4989 + 14.2018 6.3879 + 14.2489 6.2901 + 14.2961 6.2105 + 14.3432 6.1543 + 14.3904 6.1269 + 14.4375 6.1351 + 14.4846 6.1744 + 14.5318 6.2251 + 14.5789 6.2489 + 14.6261 6.2251 + 14.6732 6.1744 + 14.7203 6.1351 + 14.7675 6.1269 + 14.8146 6.1543 + 14.8618 6.2105 + 14.9089 6.2901 + 14.9560 6.3879 + 15.0032 6.4989 + 15.0503 6.6185 + 15.0975 6.7382 + 15.1446 6.8501 + 15.1917 6.9444 + 15.2389 7.0079 + 15.2860 7.0306 + 15.2860 7.0306 + 15.3293 6.9592 + 15.3726 6.7675 + 15.4159 6.4984 + 15.4592 6.1890 + 15.5025 5.8638 + 15.5458 5.5392 + 15.5891 5.2247 + 15.6324 4.9340 + 15.6757 4.6796 + 15.7190 4.4757 + 15.7623 4.3392 + 15.8056 4.2828 + 15.8489 4.3087 + 15.8922 4.4058 + 15.9355 4.5543 + 15.9788 4.7328 + 16.0221 4.9169 + 16.0654 5.0816 + 16.1087 5.1980 + 16.1520 5.2405 + 16.2020 5.2508 + 16.2520 5.2818 + 16.3020 5.3336 + 16.3520 5.4055 + 16.4020 5.4977 + 16.4520 5.6091 + 16.5020 5.7406 + 16.5520 5.8920 + 16.6020 6.0613 + 16.6520 6.2489 + 16.7020 6.4534 + 16.7520 6.6735 + 16.8020 6.9077 + 16.8520 7.1526 + 16.9020 7.4039 + 16.9520 7.6555 + 17.0020 7.8961 + 17.0520 8.1067 + 17.1020 8.2589 + 17.1520 8.3152 + 17.1520 5.2405 + 17.1992 5.2259 + 17.2463 5.1812 + 17.2935 5.1092 + 17.3406 5.0166 + 17.3877 4.9114 + 17.4349 4.8007 + 17.4820 4.6911 + 17.5292 4.5867 + 17.5763 4.4908 + 17.6234 4.4067 + 17.6706 4.3365 + 17.7177 4.2798 + 17.7649 4.2392 + 17.8120 4.2145 + 17.8592 4.2062 + 17.9063 4.2145 + 17.9534 4.2392 + 18.0006 4.2798 + 18.0477 4.3365 + 18.0949 4.4067 + 18.1420 4.4908 + 18.1891 4.5867 + 18.2363 4.6911 + 18.2834 4.8007 + 18.3306 4.9114 + 18.3777 5.0166 + 18.4248 5.1092 + 18.4720 5.1812 + 18.5191 5.2259 + 18.5663 5.2405 + 18.5663 8.3152 + 18.6096 8.2985 + 18.6529 8.2508 + 18.6962 8.1771 + 18.7395 8.0872 + 18.7828 7.9868 + 18.8261 7.8817 + 18.8694 7.7761 + 18.9127 7.6732 + 18.9560 7.5749 + 18.9993 7.4827 + 19.0426 7.3992 + 19.0859 7.3226 + 19.1292 7.2545 + 19.1725 7.1953 + 19.2158 7.1451 + 19.2591 7.1041 + 19.3024 7.0714 + 19.3457 7.0488 + 19.3890 7.0351 + 19.4323 7.0306 + 19.4823 6.9470 + 19.5323 6.7230 + 19.5823 6.4082 + 19.6323 6.0443 + 19.6823 5.6591 + 19.7323 5.2708 + 19.7823 4.8978 + 19.8323 4.5629 + 19.8823 4.3080 + 19.9323 4.2062 + 19.9823 4.3080 + 20.0323 4.5629 + 20.0823 4.8978 + 20.1323 5.2708 + 20.1823 5.6591 + 20.2323 6.0443 + 20.2823 6.4082 + 20.3323 6.7230 + 20.3823 6.9470 + 20.4323 7.0306 + 20.4323 7.0306 + 20.4794 7.0079 + 20.5266 6.9444 + 20.5737 6.8501 + 20.6208 6.7382 + 20.6680 6.6185 + 20.7151 6.4989 + 20.7623 6.3879 + 20.8094 6.2901 + 20.8565 6.2105 + 20.9037 6.1543 + 20.9508 6.1269 + 20.9980 6.1351 + 21.0451 6.1744 + 21.0923 6.2251 + 21.1394 6.2489 + 21.1865 6.2251 + 21.2337 6.1744 + 21.2808 6.1351 + 21.3280 6.1269 + 21.3751 6.1543 + 21.4222 6.2105 + 21.4694 6.2901 + 21.5165 6.3879 + 21.5637 6.4989 + 21.6108 6.6185 + 21.6579 6.7382 + 21.7051 6.8501 + 21.7522 6.9444 + 21.7994 7.0079 + 21.8465 7.0306 + 21.8465 5.2405 + 21.8898 5.1980 + 21.9331 5.0816 + 21.9764 4.9169 + 22.0197 4.7328 + 22.0630 4.5543 + 22.1063 4.4058 + 22.1496 4.3087 + 22.1929 4.2828 + 22.2362 4.3392 + 22.2795 4.4757 + 22.3228 4.6796 + 22.3661 4.9340 + 22.4094 5.2247 + 22.4527 5.5392 + 22.4960 5.8638 + 22.5393 6.1890 + 22.5826 6.4984 + 22.6259 6.7675 + 22.6692 6.9592 + 22.7125 7.0306 + 22.7625 6.9470 + 22.8125 6.7230 + 22.8625 6.4082 + 22.9125 6.0443 + 22.9625 5.6591 + 23.0125 5.2708 + 23.0625 4.8978 + 23.1125 4.5629 + 23.1625 4.3080 + 23.2125 4.2062 + 23.2625 4.3080 + 23.3125 4.5629 + 23.3625 4.8978 + 23.4125 5.2708 + 23.4625 5.6591 + 23.5125 6.0443 + 23.5625 6.4082 + 23.6125 6.7230 + 23.6625 6.9470 + 23.7125 7.0306 + 23.7125 7.0306 + 23.7597 6.9298 + 23.8068 6.6680 + 23.8539 6.3155 + 23.9011 5.9243 + 23.9482 5.5254 + 23.9954 5.1357 + 24.0425 4.7696 + 24.0896 4.4416 + 24.1368 4.1649 + 24.1839 3.9556 + 24.2311 3.8261 + 24.2782 3.7814 + 24.3253 3.8169 + 24.3725 3.9194 + 24.4196 4.0739 + 24.4668 3.9194 + 24.5139 3.8169 + 24.5611 3.7814 + 24.6082 3.8261 + 24.6553 3.9556 + 24.7025 4.1649 + 24.7496 4.4416 + 24.7968 4.7696 + 24.8439 5.1357 + 24.8910 5.5254 + 24.9382 5.9243 + 24.9853 6.3155 + 25.0325 6.6680 + 25.0796 6.9298 + 25.1267 7.0306 + 25.1267 7.0306 + 25.1700 7.0351 + 25.2133 7.0488 + 25.2566 7.0714 + 25.2999 7.1041 + 25.3432 7.1451 + 25.3865 7.1953 + 25.4298 7.2545 + 25.4731 7.3226 + 25.5164 7.3992 + 25.5597 7.4827 + 25.6031 7.5749 + 25.6464 7.6732 + 25.6897 7.7761 + 25.7330 7.8817 + 25.7763 7.9868 + 25.8196 8.0872 + 25.8629 8.1771 + 25.9062 8.2508 + 25.9495 8.2985 + 25.9928 8.3152 + 26.0428 8.2589 + 26.0928 8.1067 + 26.1428 7.8961 + 26.1928 7.6555 + 26.2428 7.4039 + 26.2928 7.1526 + 26.3428 6.9077 + 26.3928 6.6735 + 26.4428 6.4534 + 26.4928 6.2489 + 26.5428 6.0613 + 26.5928 5.8920 + 26.6428 5.7406 + 26.6928 5.6091 + 26.7428 5.4977 + 26.7928 5.4055 + 26.8428 5.3336 + 26.8928 5.2818 + 26.9428 5.2508 + 26.9928 5.2405 + 26.9928 5.2405 + 27.0399 5.1615 + 27.0870 4.9542 + 27.1342 4.6766 + 27.1813 4.3793 + 27.2285 4.0969 + 27.2756 3.8533 + 27.3227 3.6631 + 27.3699 3.5364 + 27.4170 3.4757 + 27.4642 3.4788 + 27.5113 3.5383 + 27.5584 3.6482 + 27.6056 3.8001 + 27.6527 3.9875 + 27.6999 4.2062 + 27.7470 4.4520 + 27.7941 4.7215 + 27.8413 5.0112 + 27.8884 5.3175 + 27.9356 5.6389 + 27.9827 5.9727 + 28.0299 6.3126 + 28.0770 6.6552 + 28.1241 6.9942 + 28.1713 7.3224 + 28.2184 7.6292 + 28.2656 7.9009 + 28.3127 8.1194 + 28.3598 8.2643 + 28.4070 8.3152 + + 0.0000 6.0755 + 0.8660 4.4244 + 2.1651 5.2405 + 2.2084 5.2477 + 2.2517 5.2694 + 2.2950 5.3055 + 2.3383 5.3558 + 2.3816 5.4195 + 2.4249 5.4972 + 2.4682 5.5871 + 2.5115 5.6896 + 2.5548 5.8035 + 2.5981 5.9274 + 2.6414 6.0600 + 2.6847 6.1992 + 2.7280 6.3421 + 2.7713 6.4855 + 2.8146 6.6246 + 2.8579 6.7540 + 2.9012 6.8666 + 2.9445 6.9541 + 2.9878 7.0109 + 3.0311 7.0306 + 3.0811 7.0264 + 3.1311 7.0145 + 3.1811 6.9962 + 3.2311 6.9738 + 3.2811 6.9510 + 3.3311 6.9272 + 3.3811 6.9064 + 3.4311 6.8906 + 3.4811 6.8806 + 3.5311 6.8772 + 3.5811 6.8806 + 3.6311 6.8906 + 3.6811 6.9064 + 3.7311 6.9272 + 3.7811 6.9510 + 3.8311 6.9738 + 3.8811 6.9962 + 3.9311 7.0145 + 3.9811 7.0264 + 4.0311 7.0306 + 4.0311 7.0306 + 4.0782 7.0097 + 4.1254 6.9477 + 4.1725 6.8439 + 4.2197 6.7000 + 4.2668 6.5194 + 4.3139 6.3061 + 4.3611 6.0673 + 4.4082 5.8100 + 4.4554 5.5416 + 4.5025 5.2692 + 4.5496 4.9994 + 4.5968 4.7390 + 4.6439 4.4931 + 4.6911 4.2690 + 4.7382 4.0739 + 4.7853 4.2690 + 4.8325 4.4931 + 4.8796 4.7390 + 4.9268 4.9994 + 4.9739 5.2692 + 5.0210 5.5416 + 5.0682 5.8100 + 5.1153 6.0673 + 5.1625 6.3061 + 5.2096 6.5194 + 5.2567 6.7000 + 5.3039 6.8439 + 5.3510 6.9477 + 5.3982 7.0097 + 5.4453 7.0306 + 5.4453 7.0306 + 5.4886 7.0109 + 5.5319 6.9541 + 5.5752 6.8666 + 5.6185 6.7540 + 5.6618 6.6246 + 5.7051 6.4855 + 5.7484 6.3421 + 5.7917 6.1992 + 5.8350 6.0600 + 5.8783 5.9274 + 5.9216 5.8035 + 5.9649 5.6896 + 6.0082 5.5871 + 6.0515 5.4972 + 6.0948 5.4195 + 6.1381 5.3558 + 6.1814 5.3055 + 6.2247 5.2694 + 6.2680 5.2477 + 6.3113 5.2405 + 6.3613 5.2000 + 6.4113 5.0892 + 6.4613 4.9317 + 6.5113 4.7532 + 6.5613 4.5740 + 6.6113 4.4087 + 6.6613 4.2690 + 6.7113 4.1631 + 6.7613 4.0969 + 6.8113 4.0739 + 6.8613 4.0969 + 6.9113 4.1631 + 6.9613 4.2690 + 7.0113 4.4087 + 7.0613 4.5740 + 7.1113 4.7532 + 7.1613 4.9317 + 7.2113 5.0892 + 7.2613 5.2000 + 7.3113 5.2405 + 7.3113 8.3152 + 7.3585 8.3109 + 7.4056 8.2978 + 7.4527 8.2748 + 7.4999 8.2407 + 7.5470 8.1935 + 7.5942 8.1313 + 7.6413 8.0532 + 7.6885 7.9567 + 7.7356 7.8425 + 7.7827 7.7098 + 7.8299 7.5625 + 7.8770 7.4046 + 7.9242 7.2341 + 7.9713 7.0572 + 8.0184 6.8772 + 8.0656 6.6972 + 8.1127 6.5202 + 8.1599 6.3484 + 8.2070 6.1844 + 8.2541 6.0300 + 8.3013 5.8862 + 8.3484 5.7551 + 8.3956 5.6373 + 8.4427 5.5341 + 8.4898 5.4449 + 8.5370 5.3723 + 8.5841 5.3148 + 8.6313 5.2736 + 8.6784 5.2488 + 8.7255 5.2405 + 8.7255 7.0306 + 8.7688 7.0109 + 8.8121 6.9541 + 8.8554 6.8666 + 8.8987 6.7540 + 8.9420 6.6246 + 8.9853 6.4855 + 9.0287 6.3421 + 9.0720 6.1992 + 9.1153 6.0600 + 9.1586 5.9274 + 9.2019 5.8035 + 9.2452 5.6896 + 9.2885 5.5871 + 9.3318 5.4972 + 9.3751 5.4195 + 9.4184 5.3558 + 9.4617 5.3055 + 9.5050 5.2694 + 9.5483 5.2477 + 9.5916 5.2405 + 9.6416 5.2000 + 9.6916 5.0892 + 9.7416 4.9317 + 9.7916 4.7532 + 9.8416 4.5740 + 9.8916 4.4087 + 9.9416 4.2690 + 9.9916 4.1631 + 10.0416 4.0969 + 10.0916 4.0739 + 10.1416 4.0969 + 10.1916 4.1631 + 10.2416 4.2690 + 10.2916 4.4087 + 10.3416 4.5740 + 10.3916 4.7532 + 10.4416 4.9317 + 10.4916 5.0892 + 10.5416 5.2000 + 10.5916 5.2405 + 10.5916 5.2405 + 10.6387 5.2279 + 10.6858 5.1968 + 10.7330 5.1591 + 10.7801 5.1290 + 10.8273 5.1210 + 10.8744 5.1484 + 10.9216 5.2242 + 10.9687 5.3564 + 11.0158 5.5467 + 11.0630 5.7875 + 11.1101 6.0636 + 11.1573 6.3494 + 11.2044 6.6129 + 11.2515 6.8051 + 11.2987 6.8772 + 11.3458 6.8051 + 11.3930 6.6129 + 11.4401 6.3494 + 11.4872 6.0636 + 11.5344 5.7875 + 11.5815 5.5467 + 11.6287 5.3564 + 11.6758 5.2242 + 11.7229 5.1484 + 11.7701 5.1210 + 11.8172 5.1290 + 11.8644 5.1591 + 11.9115 5.1968 + 11.9586 5.2279 + 12.0058 5.2405 + 12.0058 5.2405 + 12.0491 5.2477 + 12.0924 5.2694 + 12.1357 5.3055 + 12.1790 5.3558 + 12.2223 5.4195 + 12.2656 5.4972 + 12.3089 5.5871 + 12.3522 5.6896 + 12.3955 5.8035 + 12.4388 5.9274 + 12.4821 6.0600 + 12.5254 6.1992 + 12.5687 6.3421 + 12.6120 6.4855 + 12.6553 6.6246 + 12.6986 6.7540 + 12.7419 6.8666 + 12.7852 6.9541 + 12.8285 7.0109 + 12.8718 7.0306 + 12.9218 7.0264 + 12.9718 7.0145 + 13.0218 6.9962 + 13.0718 6.9738 + 13.1218 6.9510 + 13.1718 6.9272 + 13.2218 6.9064 + 13.2718 6.8906 + 13.3218 6.8806 + 13.3718 6.8772 + 13.4218 6.8806 + 13.4718 6.8906 + 13.5218 6.9064 + 13.5718 6.9272 + 13.6218 6.9510 + 13.6718 6.9738 + 13.7218 6.9962 + 13.7718 7.0145 + 13.8218 7.0264 + 13.8718 7.0306 + 13.8718 7.0306 + 13.9189 7.0190 + 13.9661 6.9853 + 14.0132 6.9335 + 14.0604 6.8665 + 14.1075 6.7899 + 14.1546 6.7084 + 14.2018 6.6263 + 14.2489 6.5469 + 14.2961 6.4734 + 14.3432 6.4084 + 14.3904 6.3523 + 14.4375 6.3078 + 14.4846 6.2752 + 14.5318 6.2555 + 14.5789 6.2489 + 14.6261 6.2555 + 14.6732 6.2752 + 14.7203 6.3078 + 14.7675 6.3523 + 14.8146 6.4084 + 14.8618 6.4734 + 14.9089 6.5469 + 14.9560 6.6263 + 15.0032 6.7084 + 15.0503 6.7899 + 15.0975 6.8665 + 15.1446 6.9335 + 15.1917 6.9853 + 15.2389 7.0190 + 15.2860 7.0306 + 15.2860 7.0306 + 15.3293 7.0109 + 15.3726 6.9541 + 15.4159 6.8666 + 15.4592 6.7540 + 15.5025 6.6246 + 15.5458 6.4855 + 15.5891 6.3421 + 15.6324 6.1992 + 15.6757 6.0600 + 15.7190 5.9274 + 15.7623 5.8035 + 15.8056 5.6896 + 15.8489 5.5871 + 15.8922 5.4972 + 15.9355 5.4195 + 15.9788 5.3558 + 16.0221 5.3055 + 16.0654 5.2694 + 16.1087 5.2477 + 16.1520 5.2405 + 16.2020 5.2508 + 16.2520 5.2818 + 16.3020 5.3336 + 16.3520 5.4055 + 16.4020 5.4977 + 16.4520 5.6091 + 16.5020 5.7406 + 16.5520 5.8920 + 16.6020 6.0613 + 16.6520 6.2489 + 16.7020 6.4534 + 16.7520 6.6735 + 16.8020 6.9077 + 16.8520 7.1526 + 16.9020 7.4039 + 16.9520 7.6555 + 17.0020 7.8961 + 17.0520 8.1067 + 17.1020 8.2589 + 17.1520 8.3152 + 17.1520 5.2405 + 17.1992 5.2279 + 17.2463 5.1968 + 17.2935 5.1591 + 17.3406 5.1290 + 17.3877 5.1210 + 17.4349 5.1484 + 17.4820 5.2242 + 17.5292 5.3564 + 17.5763 5.5467 + 17.6234 5.7875 + 17.6706 6.0636 + 17.7177 6.3494 + 17.7649 6.6129 + 17.8120 6.8051 + 17.8592 6.8772 + 17.9063 6.8051 + 17.9534 6.6129 + 18.0006 6.3494 + 18.0477 6.0636 + 18.0949 5.7875 + 18.1420 5.5467 + 18.1891 5.3564 + 18.2363 5.2242 + 18.2834 5.1484 + 18.3306 5.1210 + 18.3777 5.1290 + 18.4248 5.1591 + 18.4720 5.1968 + 18.5191 5.2279 + 18.5663 5.2405 + 18.5663 8.3152 + 18.6096 8.2985 + 18.6529 8.2508 + 18.6962 8.1771 + 18.7395 8.0872 + 18.7828 7.9868 + 18.8261 7.8817 + 18.8694 7.7761 + 18.9127 7.6732 + 18.9560 7.5749 + 18.9993 7.4827 + 19.0426 7.3992 + 19.0859 7.3226 + 19.1292 7.2545 + 19.1725 7.1953 + 19.2158 7.1451 + 19.2591 7.1041 + 19.3024 7.0714 + 19.3457 7.0488 + 19.3890 7.0351 + 19.4323 7.0306 + 19.4823 7.0264 + 19.5323 7.0145 + 19.5823 6.9962 + 19.6323 6.9738 + 19.6823 6.9510 + 19.7323 6.9272 + 19.7823 6.9064 + 19.8323 6.8906 + 19.8823 6.8806 + 19.9323 6.8772 + 19.9823 6.8806 + 20.0323 6.8906 + 20.0823 6.9064 + 20.1323 6.9272 + 20.1823 6.9510 + 20.2323 6.9738 + 20.2823 6.9962 + 20.3323 7.0145 + 20.3823 7.0264 + 20.4323 7.0306 + 20.4323 7.0306 + 20.4794 7.0190 + 20.5266 6.9853 + 20.5737 6.9335 + 20.6208 6.8665 + 20.6680 6.7899 + 20.7151 6.7084 + 20.7623 6.6263 + 20.8094 6.5469 + 20.8565 6.4734 + 20.9037 6.4084 + 20.9508 6.3523 + 20.9980 6.3078 + 21.0451 6.2752 + 21.0923 6.2555 + 21.1394 6.2489 + 21.1865 6.2555 + 21.2337 6.2752 + 21.2808 6.3078 + 21.3280 6.3523 + 21.3751 6.4084 + 21.4222 6.4734 + 21.4694 6.5469 + 21.5165 6.6263 + 21.5637 6.7084 + 21.6108 6.7899 + 21.6579 6.8665 + 21.7051 6.9335 + 21.7522 6.9853 + 21.7994 7.0190 + 21.8465 7.0306 + 21.8465 5.2405 + 21.8898 5.2477 + 21.9331 5.2694 + 21.9764 5.3055 + 22.0197 5.3558 + 22.0630 5.4195 + 22.1063 5.4972 + 22.1496 5.5871 + 22.1929 5.6896 + 22.2362 5.8035 + 22.2795 5.9274 + 22.3228 6.0600 + 22.3661 6.1992 + 22.4094 6.3421 + 22.4527 6.4855 + 22.4960 6.6246 + 22.5393 6.7540 + 22.5826 6.8666 + 22.6259 6.9541 + 22.6692 7.0109 + 22.7125 7.0306 + 22.7625 7.0264 + 22.8125 7.0145 + 22.8625 6.9962 + 22.9125 6.9738 + 22.9625 6.9510 + 23.0125 6.9272 + 23.0625 6.9064 + 23.1125 6.8906 + 23.1625 6.8806 + 23.2125 6.8772 + 23.2625 6.8806 + 23.3125 6.8906 + 23.3625 6.9064 + 23.4125 6.9272 + 23.4625 6.9510 + 23.5125 6.9738 + 23.5625 6.9962 + 23.6125 7.0145 + 23.6625 7.0264 + 23.7125 7.0306 + 23.7125 7.0306 + 23.7597 7.0097 + 23.8068 6.9477 + 23.8539 6.8439 + 23.9011 6.7000 + 23.9482 6.5194 + 23.9954 6.3061 + 24.0425 6.0673 + 24.0896 5.8100 + 24.1368 5.5416 + 24.1839 5.2692 + 24.2311 4.9994 + 24.2782 4.7390 + 24.3253 4.4931 + 24.3725 4.2690 + 24.4196 4.0739 + 24.4668 4.2690 + 24.5139 4.4931 + 24.5611 4.7390 + 24.6082 4.9994 + 24.6553 5.2692 + 24.7025 5.5416 + 24.7496 5.8100 + 24.7968 6.0673 + 24.8439 6.3061 + 24.8910 6.5194 + 24.9382 6.7000 + 24.9853 6.8439 + 25.0325 6.9477 + 25.0796 7.0097 + 25.1267 7.0306 + 25.1267 7.0306 + 25.1700 7.0351 + 25.2133 7.0488 + 25.2566 7.0714 + 25.2999 7.1041 + 25.3432 7.1451 + 25.3865 7.1953 + 25.4298 7.2545 + 25.4731 7.3226 + 25.5164 7.3992 + 25.5597 7.4827 + 25.6031 7.5749 + 25.6464 7.6732 + 25.6897 7.7761 + 25.7330 7.8817 + 25.7763 7.9868 + 25.8196 8.0872 + 25.8629 8.1771 + 25.9062 8.2508 + 25.9495 8.2985 + 25.9928 8.3152 + 26.0428 8.2589 + 26.0928 8.1067 + 26.1428 7.8961 + 26.1928 7.6555 + 26.2428 7.4039 + 26.2928 7.1526 + 26.3428 6.9077 + 26.3928 6.6735 + 26.4428 6.4534 + 26.4928 6.2489 + 26.5428 6.0613 + 26.5928 5.8920 + 26.6428 5.7406 + 26.6928 5.6091 + 26.7428 5.4977 + 26.7928 5.4055 + 26.8428 5.3336 + 26.8928 5.2818 + 26.9428 5.2508 + 26.9928 5.2405 + 26.9928 5.2405 + 27.0399 5.2488 + 27.0870 5.2736 + 27.1342 5.3148 + 27.1813 5.3723 + 27.2285 5.4449 + 27.2756 5.5341 + 27.3227 5.6373 + 27.3699 5.7551 + 27.4170 5.8862 + 27.4642 6.0300 + 27.5113 6.1844 + 27.5584 6.3484 + 27.6056 6.5202 + 27.6527 6.6972 + 27.6999 6.8772 + 27.7470 7.0572 + 27.7941 7.2341 + 27.8413 7.4046 + 27.8884 7.5625 + 27.9356 7.7098 + 27.9827 7.8425 + 28.0299 7.9567 + 28.0770 8.0532 + 28.1241 8.1313 + 28.1713 8.1935 + 28.2184 8.2407 + 28.2656 8.2748 + 28.3127 8.2978 + 28.3598 8.3109 + 28.4070 8.3152 + + 0.0000 9.6334 + 0.8660 9.0341 + 2.1651 8.5084 + 2.2084 8.4957 + 2.2517 8.5187 + 2.2950 8.5638 + 2.3383 8.6294 + 2.3816 8.7118 + 2.4249 8.8124 + 2.4682 8.9316 + 2.5115 9.0659 + 2.5548 9.2155 + 2.5981 9.3786 + 2.6414 9.5521 + 2.6847 9.7321 + 2.7280 9.9123 + 2.7713 10.0787 + 2.8146 10.1997 + 2.8579 10.2216 + 2.9012 10.0963 + 2.9445 9.8880 + 2.9878 9.7112 + 3.0311 9.6422 + 3.0811 9.7127 + 3.1311 9.8977 + 3.1811 10.1215 + 3.2311 10.3106 + 3.2811 10.4168 + 3.3311 10.4465 + 3.3811 10.4397 + 3.4311 10.4236 + 3.4811 10.4110 + 3.5311 10.4057 + 3.5811 10.4110 + 3.6311 10.4236 + 3.6811 10.4397 + 3.7311 10.4465 + 3.7811 10.4168 + 3.8311 10.3106 + 3.8811 10.1215 + 3.9311 9.8977 + 3.9811 9.7127 + 4.0311 9.6422 + 4.0311 9.6422 + 4.0782 9.7322 + 4.1254 9.9546 + 4.1725 10.2190 + 4.2197 10.4635 + 4.2668 10.6760 + 4.3139 10.8619 + 4.3611 11.0273 + 4.4082 11.0794 + 4.4554 11.1651 + 4.5025 11.2867 + 4.5496 11.4380 + 4.5968 11.6178 + 4.6439 11.8193 + 4.6911 12.0343 + 4.7382 12.2312 + 4.7853 12.0343 + 4.8325 11.8193 + 4.8796 11.6178 + 4.9268 11.4380 + 4.9739 11.2867 + 5.0210 11.1651 + 5.0682 11.0794 + 5.1153 11.0273 + 5.1625 10.8619 + 5.2096 10.6760 + 5.2567 10.4635 + 5.3039 10.2190 + 5.3510 9.9546 + 5.3982 9.7322 + 5.4453 9.6422 + 5.4453 9.6422 + 5.4886 9.7112 + 5.5319 9.8880 + 5.5752 10.0963 + 5.6185 10.2216 + 5.6618 10.1997 + 5.7051 10.0787 + 5.7484 9.9123 + 5.7917 9.7321 + 5.8350 9.5521 + 5.8783 9.3786 + 5.9216 9.2155 + 5.9649 9.0659 + 6.0082 8.9316 + 6.0515 8.8124 + 6.0948 8.7118 + 6.1381 8.6294 + 6.1814 8.5638 + 6.2247 8.5187 + 6.2680 8.4957 + 6.3113 8.5084 + 6.3613 8.5764 + 6.4113 8.7705 + 6.4613 9.0667 + 6.5113 9.4415 + 6.5613 9.8767 + 6.6113 10.3537 + 6.6613 10.8660 + 6.7113 11.3994 + 6.7613 11.9216 + 6.8113 12.2312 + 6.8613 11.9216 + 6.9113 11.3994 + 6.9613 10.8660 + 7.0113 10.3537 + 7.0613 9.8767 + 7.1113 9.4415 + 7.1613 9.0667 + 7.2113 8.7705 + 7.2613 8.5764 + 7.3113 8.5084 + 7.3113 10.6075 + 7.3585 10.6177 + 7.4056 10.6484 + 7.4527 10.6994 + 7.4999 10.7709 + 7.5470 10.8627 + 7.5942 10.9748 + 7.6413 11.1068 + 7.6885 11.1906 + 7.7356 11.1882 + 7.7827 11.1474 + 7.8299 11.0655 + 7.8770 10.9442 + 7.9242 10.7862 + 7.9713 10.6035 + 8.0184 10.4057 + 8.0656 10.2009 + 8.1127 9.9963 + 8.1599 9.7965 + 8.2070 9.6038 + 8.2541 9.4242 + 8.3013 9.2546 + 8.3484 9.1027 + 8.3956 8.9662 + 8.4427 8.8465 + 8.4898 8.7418 + 8.5370 8.6593 + 8.5841 8.5932 + 8.6313 8.5464 + 8.6784 8.5179 + 8.7255 8.5084 + 8.7255 9.6422 + 8.7688 9.7112 + 8.8121 9.8880 + 8.8554 10.0963 + 8.8987 10.2216 + 8.9420 10.1997 + 8.9853 10.0787 + 9.0287 9.9123 + 9.0720 9.7321 + 9.1153 9.5521 + 9.1586 9.3786 + 9.2019 9.2155 + 9.2452 9.0659 + 9.2885 8.9316 + 9.3318 8.8124 + 9.3751 8.7118 + 9.4184 8.6294 + 9.4617 8.5638 + 9.5050 8.5187 + 9.5483 8.4957 + 9.5916 8.5084 + 9.6416 8.5764 + 9.6916 8.7705 + 9.7416 9.0667 + 9.7916 9.4415 + 9.8416 9.8767 + 9.8916 10.3537 + 9.9416 10.8660 + 9.9916 11.3994 + 10.0416 11.9216 + 10.0916 12.2312 + 10.1416 11.9216 + 10.1916 11.3994 + 10.2416 10.8660 + 10.2916 10.3537 + 10.3416 9.8767 + 10.3916 9.4415 + 10.4416 9.0667 + 10.4916 8.7705 + 10.5416 8.5764 + 10.5916 8.5084 + 10.5916 8.5084 + 10.6387 8.4900 + 10.6858 8.5469 + 10.7330 8.6749 + 10.7801 8.8655 + 10.8273 9.1087 + 10.8744 9.3957 + 10.9216 9.7196 + 10.9687 10.0737 + 11.0158 10.4517 + 11.0630 10.8526 + 11.1101 11.2720 + 11.1573 11.1857 + 11.2044 10.7833 + 11.2515 10.5058 + 11.2987 10.4057 + 11.3458 10.5058 + 11.3930 10.7833 + 11.4401 11.1857 + 11.4872 11.2720 + 11.5344 10.8526 + 11.5815 10.4517 + 11.6287 10.0737 + 11.6758 9.7196 + 11.7229 9.3957 + 11.7701 9.1087 + 11.8172 8.8655 + 11.8644 8.6749 + 11.9115 8.5469 + 11.9586 8.4900 + 12.0058 8.5084 + 12.0058 8.5084 + 12.0491 8.4957 + 12.0924 8.5187 + 12.1357 8.5638 + 12.1790 8.6294 + 12.2223 8.7118 + 12.2656 8.8124 + 12.3089 8.9316 + 12.3522 9.0659 + 12.3955 9.2155 + 12.4388 9.3786 + 12.4821 9.5521 + 12.5254 9.7321 + 12.5687 9.9123 + 12.6120 10.0787 + 12.6553 10.1997 + 12.6986 10.2216 + 12.7419 10.0963 + 12.7852 9.8880 + 12.8285 9.7112 + 12.8718 9.6422 + 12.9218 9.7127 + 12.9718 9.8977 + 13.0218 10.1215 + 13.0718 10.3106 + 13.1218 10.4168 + 13.1718 10.4465 + 13.2218 10.4397 + 13.2718 10.4236 + 13.3218 10.4110 + 13.3718 10.4057 + 13.4218 10.4110 + 13.4718 10.4236 + 13.5218 10.4397 + 13.5718 10.4465 + 13.6218 10.4168 + 13.6718 10.3106 + 13.7218 10.1215 + 13.7718 9.8977 + 13.8218 9.7127 + 13.8718 9.6422 + 13.8718 9.6422 + 13.9189 9.6773 + 13.9661 9.7826 + 14.0132 9.9272 + 14.0604 10.0900 + 14.1075 10.2278 + 14.1546 10.2938 + 14.2018 10.2756 + 14.2489 10.1984 + 14.2961 10.0759 + 14.3432 9.9161 + 14.3904 9.7183 + 14.4375 9.4899 + 14.4846 9.2604 + 14.5318 9.0842 + 14.5789 9.0171 + 14.6261 9.0842 + 14.6732 9.2604 + 14.7203 9.4899 + 14.7675 9.7183 + 14.8146 9.9161 + 14.8618 10.0759 + 14.9089 10.1984 + 14.9560 10.2756 + 15.0032 10.2938 + 15.0503 10.2278 + 15.0975 10.0900 + 15.1446 9.9272 + 15.1917 9.7826 + 15.2389 9.6773 + 15.2860 9.6422 + 15.2860 9.6422 + 15.3293 9.7112 + 15.3726 9.8880 + 15.4159 10.0963 + 15.4592 10.2216 + 15.5025 10.1997 + 15.5458 10.0787 + 15.5891 9.9123 + 15.6324 9.7321 + 15.6757 9.5521 + 15.7190 9.3786 + 15.7623 9.2155 + 15.8056 9.0659 + 15.8489 8.9316 + 15.8922 8.8124 + 15.9355 8.7118 + 15.9788 8.6294 + 16.0221 8.5638 + 16.0654 8.5187 + 16.1087 8.4957 + 16.1520 8.5084 + 16.2020 8.4392 + 16.2520 8.3996 + 16.3020 8.3919 + 16.3520 8.4081 + 16.4020 8.4546 + 16.4520 8.5211 + 16.5020 8.6116 + 16.5520 8.7262 + 16.6020 8.8616 + 16.6520 9.0171 + 16.7020 9.1897 + 16.7520 9.3763 + 16.8020 9.5742 + 16.8520 9.7775 + 16.9020 9.9821 + 16.9520 10.1748 + 17.0020 10.3469 + 17.0520 10.4852 + 17.1020 10.5759 + 17.1520 10.6075 + 17.1520 8.5084 + 17.1992 8.4900 + 17.2463 8.5469 + 17.2935 8.6749 + 17.3406 8.8655 + 17.3877 9.1087 + 17.4349 9.3957 + 17.4820 9.7196 + 17.5292 10.0737 + 17.5763 10.4517 + 17.6234 10.8526 + 17.6706 11.2720 + 17.7177 11.1857 + 17.7649 10.7833 + 17.8120 10.5058 + 17.8592 10.4057 + 17.9063 10.5058 + 17.9534 10.7833 + 18.0006 11.1857 + 18.0477 11.2720 + 18.0949 10.8526 + 18.1420 10.4517 + 18.1891 10.0737 + 18.2363 9.7196 + 18.2834 9.3957 + 18.3306 9.1087 + 18.3777 8.8655 + 18.4248 8.6749 + 18.4720 8.5469 + 18.5191 8.4900 + 18.5663 8.5084 + 18.5663 10.6075 + 18.6096 10.6309 + 18.6529 10.6886 + 18.6962 10.7011 + 18.7395 10.6669 + 18.7828 10.6002 + 18.8261 10.5149 + 18.8694 10.4222 + 18.9127 10.3272 + 18.9560 10.2268 + 18.9993 10.1292 + 19.0426 10.0427 + 19.0859 9.9626 + 19.1292 9.8907 + 19.1725 9.8277 + 19.2158 9.7714 + 19.2591 9.7274 + 19.3024 9.6928 + 19.3457 9.6685 + 19.3890 9.6472 + 19.4323 9.6422 + 19.4823 9.7127 + 19.5323 9.8977 + 19.5823 10.1215 + 19.6323 10.3106 + 19.6823 10.4168 + 19.7323 10.4465 + 19.7823 10.4397 + 19.8323 10.4236 + 19.8823 10.4110 + 19.9323 10.4057 + 19.9823 10.4110 + 20.0323 10.4236 + 20.0823 10.4397 + 20.1323 10.4465 + 20.1823 10.4168 + 20.2323 10.3106 + 20.2823 10.1215 + 20.3323 9.8977 + 20.3823 9.7127 + 20.4323 9.6422 + 20.4323 9.6422 + 20.4794 9.6773 + 20.5266 9.7826 + 20.5737 9.9272 + 20.6208 10.0900 + 20.6680 10.2278 + 20.7151 10.2938 + 20.7623 10.2756 + 20.8094 10.1984 + 20.8565 10.0759 + 20.9037 9.9161 + 20.9508 9.7183 + 20.9980 9.4899 + 21.0451 9.2604 + 21.0923 9.0842 + 21.1394 9.0171 + 21.1865 9.0842 + 21.2337 9.2604 + 21.2808 9.4899 + 21.3280 9.7183 + 21.3751 9.9161 + 21.4222 10.0759 + 21.4694 10.1984 + 21.5165 10.2756 + 21.5637 10.2938 + 21.6108 10.2278 + 21.6579 10.0900 + 21.7051 9.9272 + 21.7522 9.7826 + 21.7994 9.6773 + 21.8465 9.6422 + 21.8465 8.5084 + 21.8898 8.4957 + 21.9331 8.5187 + 21.9764 8.5638 + 22.0197 8.6294 + 22.0630 8.7118 + 22.1063 8.8124 + 22.1496 8.9316 + 22.1929 9.0659 + 22.2362 9.2155 + 22.2795 9.3786 + 22.3228 9.5521 + 22.3661 9.7321 + 22.4094 9.9123 + 22.4527 10.0787 + 22.4960 10.1997 + 22.5393 10.2216 + 22.5826 10.0963 + 22.6259 9.8880 + 22.6692 9.7112 + 22.7125 9.6422 + 22.7625 9.7127 + 22.8125 9.8977 + 22.8625 10.1215 + 22.9125 10.3106 + 22.9625 10.4168 + 23.0125 10.4465 + 23.0625 10.4397 + 23.1125 10.4236 + 23.1625 10.4110 + 23.2125 10.4057 + 23.2625 10.4110 + 23.3125 10.4236 + 23.3625 10.4397 + 23.4125 10.4465 + 23.4625 10.4168 + 23.5125 10.3106 + 23.5625 10.1215 + 23.6125 9.8977 + 23.6625 9.7127 + 23.7125 9.6422 + 23.7125 9.6422 + 23.7597 9.7322 + 23.8068 9.9546 + 23.8539 10.2190 + 23.9011 10.4635 + 23.9482 10.6760 + 23.9954 10.8619 + 24.0425 11.0273 + 24.0896 11.0794 + 24.1368 11.1651 + 24.1839 11.2867 + 24.2311 11.4380 + 24.2782 11.6178 + 24.3253 11.8193 + 24.3725 12.0343 + 24.4196 12.2312 + 24.4668 12.0343 + 24.5139 11.8193 + 24.5611 11.6178 + 24.6082 11.4380 + 24.6553 11.2867 + 24.7025 11.1651 + 24.7496 11.0794 + 24.7968 11.0273 + 24.8439 10.8619 + 24.8910 10.6760 + 24.9382 10.4635 + 24.9853 10.2190 + 25.0325 9.9546 + 25.0796 9.7322 + 25.1267 9.6422 + 25.1267 9.6422 + 25.1700 9.6472 + 25.2133 9.6685 + 25.2566 9.6928 + 25.2999 9.7274 + 25.3432 9.7714 + 25.3865 9.8277 + 25.4298 9.8907 + 25.4731 9.9626 + 25.5164 10.0427 + 25.5597 10.1292 + 25.6031 10.2268 + 25.6464 10.3272 + 25.6897 10.4222 + 25.7330 10.5149 + 25.7763 10.6002 + 25.8196 10.6669 + 25.8629 10.7011 + 25.9062 10.6886 + 25.9495 10.6309 + 25.9928 10.6075 + 26.0428 10.5759 + 26.0928 10.4852 + 26.1428 10.3469 + 26.1928 10.1748 + 26.2428 9.9821 + 26.2928 9.7775 + 26.3428 9.5742 + 26.3928 9.3763 + 26.4428 9.1897 + 26.4928 9.0171 + 26.5428 8.8616 + 26.5928 8.7262 + 26.6428 8.6116 + 26.6928 8.5211 + 26.7428 8.4546 + 26.7928 8.4081 + 26.8428 8.3919 + 26.8928 8.3996 + 26.9428 8.4392 + 26.9928 8.5084 + 26.9928 8.5084 + 27.0399 8.5179 + 27.0870 8.5464 + 27.1342 8.5932 + 27.1813 8.6593 + 27.2285 8.7418 + 27.2756 8.8465 + 27.3227 8.9662 + 27.3699 9.1027 + 27.4170 9.2546 + 27.4642 9.4242 + 27.5113 9.6038 + 27.5584 9.7965 + 27.6056 9.9963 + 27.6527 10.2009 + 27.6999 10.4057 + 27.7470 10.6035 + 27.7941 10.7862 + 27.8413 10.9442 + 27.8884 11.0655 + 27.9356 11.1474 + 27.9827 11.1882 + 28.0299 11.1906 + 28.0770 11.1068 + 28.1241 10.9748 + 28.1713 10.8627 + 28.2184 10.7709 + 28.2656 10.6994 + 28.3127 10.6484 + 28.3598 10.6177 + 28.4070 10.6075 + + 0.0000 10.9855 + 0.8660 11.8622 + 2.1651 8.5084 + 2.2084 8.5968 + 2.2517 8.7906 + 2.2950 9.0807 + 2.3383 9.4435 + 2.3816 9.8601 + 2.4249 10.3191 + 2.4682 10.8136 + 2.5115 11.3344 + 2.5548 11.8761 + 2.5981 12.4284 + 2.6414 12.9313 + 2.6847 12.8129 + 2.7280 12.3704 + 2.7713 11.9397 + 2.8146 11.5642 + 2.8579 11.3102 + 2.9012 11.2256 + 2.9445 11.2511 + 2.9878 11.2966 + 3.0311 11.3170 + 3.0811 11.3125 + 3.1311 11.3096 + 3.1811 11.3331 + 3.2311 11.4320 + 3.2811 11.6450 + 3.3311 11.9548 + 3.3811 12.3204 + 3.4311 12.5899 + 3.4811 12.7911 + 3.5311 12.8753 + 3.5811 12.7911 + 3.6311 12.5899 + 3.6811 12.3204 + 3.7311 11.9548 + 3.7811 11.6450 + 3.8311 11.4320 + 3.8811 11.3331 + 3.9311 11.3096 + 3.9811 11.3125 + 4.0311 11.3170 + 4.0311 11.3170 + 4.0782 11.2945 + 4.1254 11.2377 + 4.1725 11.1601 + 4.2197 11.0864 + 4.2668 11.0339 + 4.3139 11.0125 + 4.3611 11.0392 + 4.4082 11.2196 + 4.4554 11.4075 + 4.5025 11.6061 + 4.5496 11.8141 + 4.5968 12.0296 + 4.6439 12.2249 + 4.6911 12.3277 + 4.7382 12.2312 + 4.7853 12.3277 + 4.8325 12.2249 + 4.8796 12.0296 + 4.9268 11.8141 + 4.9739 11.6061 + 5.0210 11.4075 + 5.0682 11.2196 + 5.1153 11.0392 + 5.1625 11.0125 + 5.2096 11.0339 + 5.2567 11.0864 + 5.3039 11.1601 + 5.3510 11.2377 + 5.3982 11.2945 + 5.4453 11.3170 + 5.4453 11.3170 + 5.4886 11.2966 + 5.5319 11.2511 + 5.5752 11.2256 + 5.6185 11.3102 + 5.6618 11.5642 + 5.7051 11.9397 + 5.7484 12.3704 + 5.7917 12.8129 + 5.8350 12.9313 + 5.8783 12.4284 + 5.9216 11.8761 + 5.9649 11.3344 + 6.0082 10.8136 + 6.0515 10.3191 + 6.0948 9.8601 + 6.1381 9.4435 + 6.1814 9.0807 + 6.2247 8.7906 + 6.2680 8.5968 + 6.3113 8.5084 + 6.3613 8.5764 + 6.4113 8.7705 + 6.4613 9.0667 + 6.5113 9.4415 + 6.5613 9.8767 + 6.6113 10.3537 + 6.6613 10.8660 + 6.7113 11.3994 + 6.7613 11.9216 + 6.8113 12.2312 + 6.8613 11.9216 + 6.9113 11.3994 + 6.9613 10.8660 + 7.0113 10.3537 + 7.0613 9.8767 + 7.1113 9.4415 + 7.1613 9.0667 + 7.2113 8.7705 + 7.2613 8.5764 + 7.3113 8.5084 + 7.3113 10.6075 + 7.3585 10.6321 + 7.4056 10.6999 + 7.4527 10.8004 + 7.4999 10.9231 + 7.5470 11.0620 + 7.5942 11.1229 + 7.6413 11.1684 + 7.6885 11.2593 + 7.7356 11.4319 + 7.7827 11.6204 + 7.8299 11.8325 + 7.8770 12.0656 + 7.9242 12.3154 + 7.9713 12.5856 + 8.0184 12.8753 + 8.0656 13.1835 + 8.1127 13.5109 + 8.1599 13.8541 + 8.2070 14.2145 + 8.2541 13.8216 + 8.3013 13.1568 + 8.3484 12.4653 + 8.3956 11.7776 + 8.4427 11.1126 + 8.4898 10.4762 + 8.5370 9.8866 + 8.5841 9.3594 + 8.6313 8.9211 + 8.6784 8.6187 + 8.7255 8.5084 + 8.7255 11.3170 + 8.7688 11.2966 + 8.8121 11.2511 + 8.8554 11.2256 + 8.8987 11.3102 + 8.9420 11.5642 + 8.9853 11.9397 + 9.0287 12.3704 + 9.0720 12.8129 + 9.1153 12.9313 + 9.1586 12.4284 + 9.2019 11.8761 + 9.2452 11.3344 + 9.2885 10.8136 + 9.3318 10.3191 + 9.3751 9.8601 + 9.4184 9.4435 + 9.4617 9.0807 + 9.5050 8.7906 + 9.5483 8.5968 + 9.5916 8.5084 + 9.6416 8.5764 + 9.6916 8.7705 + 9.7416 9.0667 + 9.7916 9.4415 + 9.8416 9.8767 + 9.8916 10.3537 + 9.9416 10.8660 + 9.9916 11.3994 + 10.0416 11.9216 + 10.0916 12.2312 + 10.1416 11.9216 + 10.1916 11.3994 + 10.2416 10.8660 + 10.2916 10.3537 + 10.3416 9.8767 + 10.3916 9.4415 + 10.4416 9.0667 + 10.4916 8.7705 + 10.5416 8.5764 + 10.5916 8.5084 + 10.5916 8.5084 + 10.6387 8.6012 + 10.6858 8.7630 + 10.7330 8.9858 + 10.7801 9.2584 + 10.8273 9.5766 + 10.8744 9.9320 + 10.9216 10.3208 + 10.9687 10.7374 + 11.0158 11.1735 + 11.0630 11.6089 + 11.1101 11.6412 + 11.1573 11.7023 + 11.2044 12.1394 + 11.2515 12.5731 + 11.2987 12.8753 + 11.3458 12.5731 + 11.3930 12.1394 + 11.4401 11.7023 + 11.4872 11.6412 + 11.5344 11.6089 + 11.5815 11.1735 + 11.6287 10.7374 + 11.6758 10.3208 + 11.7229 9.9320 + 11.7701 9.5766 + 11.8172 9.2584 + 11.8644 8.9858 + 11.9115 8.7630 + 11.9586 8.6012 + 12.0058 8.5084 + 12.0058 8.5084 + 12.0491 8.5968 + 12.0924 8.7906 + 12.1357 9.0807 + 12.1790 9.4435 + 12.2223 9.8601 + 12.2656 10.3191 + 12.3089 10.8136 + 12.3522 11.3344 + 12.3955 11.8761 + 12.4388 12.4284 + 12.4821 12.9313 + 12.5254 12.8129 + 12.5687 12.3704 + 12.6120 11.9397 + 12.6553 11.5642 + 12.6986 11.3102 + 12.7419 11.2256 + 12.7852 11.2511 + 12.8285 11.2966 + 12.8718 11.3170 + 12.9218 11.3125 + 12.9718 11.3096 + 13.0218 11.3331 + 13.0718 11.4320 + 13.1218 11.6450 + 13.1718 11.9548 + 13.2218 12.3204 + 13.2718 12.5899 + 13.3218 12.7911 + 13.3718 12.8753 + 13.4218 12.7911 + 13.4718 12.5899 + 13.5218 12.3204 + 13.5718 11.9548 + 13.6218 11.6450 + 13.6718 11.4320 + 13.7218 11.3331 + 13.7718 11.3096 + 13.8218 11.3125 + 13.8718 11.3170 + 13.8718 11.3170 + 13.9189 11.3061 + 13.9661 11.2770 + 14.0132 11.2420 + 14.0604 11.2229 + 14.1075 11.2544 + 14.1546 11.3801 + 14.2018 11.6060 + 14.2489 11.9023 + 14.2961 12.2259 + 14.3432 12.0559 + 14.3904 11.6503 + 14.4375 11.3421 + 14.4846 11.1375 + 14.5318 11.0233 + 14.5789 10.9870 + 14.6261 11.0233 + 14.6732 11.1375 + 14.7203 11.3421 + 14.7675 11.6503 + 14.8146 12.0559 + 14.8618 12.2259 + 14.9089 11.9023 + 14.9560 11.6060 + 15.0032 11.3801 + 15.0503 11.2544 + 15.0975 11.2229 + 15.1446 11.2420 + 15.1917 11.2770 + 15.2389 11.3061 + 15.2860 11.3170 + 15.2860 11.3170 + 15.3293 11.2966 + 15.3726 11.2511 + 15.4159 11.2256 + 15.4592 11.3102 + 15.5025 11.5642 + 15.5458 11.9397 + 15.5891 12.3704 + 15.6324 12.8129 + 15.6757 12.9313 + 15.7190 12.4284 + 15.7623 11.8761 + 15.8056 11.3344 + 15.8489 10.8136 + 15.8922 10.3191 + 15.9355 9.8601 + 15.9788 9.4435 + 16.0221 9.0807 + 16.0654 8.7906 + 16.1087 8.5968 + 16.1520 8.5084 + 16.2020 8.6080 + 16.2520 8.7393 + 16.3020 8.9021 + 16.3520 9.0990 + 16.4020 9.3307 + 16.4520 9.5961 + 16.5020 9.8940 + 16.5520 10.2278 + 16.6020 10.5934 + 16.6520 10.9870 + 16.7020 11.4015 + 16.7520 11.8198 + 16.8020 12.2181 + 16.8520 12.2493 + 16.9020 11.8524 + 16.9520 11.4810 + 17.0020 11.1466 + 17.0520 10.8686 + 17.1020 10.6774 + 17.1520 10.6075 + 17.1520 8.5084 + 17.1992 8.6012 + 17.2463 8.7630 + 17.2935 8.9858 + 17.3406 9.2584 + 17.3877 9.5766 + 17.4349 9.9320 + 17.4820 10.3208 + 17.5292 10.7374 + 17.5763 11.1735 + 17.6234 11.6089 + 17.6706 11.6412 + 17.7177 11.7023 + 17.7649 12.1394 + 17.8120 12.5731 + 17.8592 12.8753 + 17.9063 12.5731 + 17.9534 12.1394 + 18.0006 11.7023 + 18.0477 11.6412 + 18.0949 11.6089 + 18.1420 11.1735 + 18.1891 10.7374 + 18.2363 10.3208 + 18.2834 9.9320 + 18.3306 9.5766 + 18.3777 9.2584 + 18.4248 8.9858 + 18.4720 8.7630 + 18.5191 8.6012 + 18.5663 8.5084 + 18.5663 10.6075 + 18.6096 10.6309 + 18.6529 10.6981 + 18.6962 10.8006 + 18.7395 10.9286 + 18.7828 11.0698 + 18.8261 11.2121 + 18.8694 11.3427 + 18.9127 11.4523 + 18.9560 11.5309 + 18.9993 11.5752 + 19.0426 11.5899 + 19.0859 11.5766 + 19.1292 11.5448 + 19.1725 11.5023 + 19.2158 11.4559 + 19.2591 11.4120 + 19.3024 11.3708 + 19.3457 11.3415 + 19.3890 11.3232 + 19.4323 11.3170 + 19.4823 11.3125 + 19.5323 11.3096 + 19.5823 11.3331 + 19.6323 11.4320 + 19.6823 11.6450 + 19.7323 11.9548 + 19.7823 12.3204 + 19.8323 12.5899 + 19.8823 12.7911 + 19.9323 12.8753 + 19.9823 12.7911 + 20.0323 12.5899 + 20.0823 12.3204 + 20.1323 11.9548 + 20.1823 11.6450 + 20.2323 11.4320 + 20.2823 11.3331 + 20.3323 11.3096 + 20.3823 11.3125 + 20.4323 11.3170 + 20.4323 11.3170 + 20.4794 11.3061 + 20.5266 11.2770 + 20.5737 11.2420 + 20.6208 11.2229 + 20.6680 11.2544 + 20.7151 11.3801 + 20.7623 11.6060 + 20.8094 11.9023 + 20.8565 12.2259 + 20.9037 12.0559 + 20.9508 11.6503 + 20.9980 11.3421 + 21.0451 11.1375 + 21.0923 11.0233 + 21.1394 10.9870 + 21.1865 11.0233 + 21.2337 11.1375 + 21.2808 11.3421 + 21.3280 11.6503 + 21.3751 12.0559 + 21.4222 12.2259 + 21.4694 11.9023 + 21.5165 11.6060 + 21.5637 11.3801 + 21.6108 11.2544 + 21.6579 11.2229 + 21.7051 11.2420 + 21.7522 11.2770 + 21.7994 11.3061 + 21.8465 11.3170 + 21.8465 8.5084 + 21.8898 8.5968 + 21.9331 8.7906 + 21.9764 9.0807 + 22.0197 9.4435 + 22.0630 9.8601 + 22.1063 10.3191 + 22.1496 10.8136 + 22.1929 11.3344 + 22.2362 11.8761 + 22.2795 12.4284 + 22.3228 12.9313 + 22.3661 12.8129 + 22.4094 12.3704 + 22.4527 11.9397 + 22.4960 11.5642 + 22.5393 11.3102 + 22.5826 11.2256 + 22.6259 11.2511 + 22.6692 11.2966 + 22.7125 11.3170 + 22.7625 11.3125 + 22.8125 11.3096 + 22.8625 11.3331 + 22.9125 11.4320 + 22.9625 11.6450 + 23.0125 11.9548 + 23.0625 12.3204 + 23.1125 12.5899 + 23.1625 12.7911 + 23.2125 12.8753 + 23.2625 12.7911 + 23.3125 12.5899 + 23.3625 12.3204 + 23.4125 11.9548 + 23.4625 11.6450 + 23.5125 11.4320 + 23.5625 11.3331 + 23.6125 11.3096 + 23.6625 11.3125 + 23.7125 11.3170 + 23.7125 11.3170 + 23.7597 11.2945 + 23.8068 11.2377 + 23.8539 11.1601 + 23.9011 11.0864 + 23.9482 11.0339 + 23.9954 11.0125 + 24.0425 11.0392 + 24.0896 11.2196 + 24.1368 11.4075 + 24.1839 11.6061 + 24.2311 11.8141 + 24.2782 12.0296 + 24.3253 12.2249 + 24.3725 12.3277 + 24.4196 12.2312 + 24.4668 12.3277 + 24.5139 12.2249 + 24.5611 12.0296 + 24.6082 11.8141 + 24.6553 11.6061 + 24.7025 11.4075 + 24.7496 11.2196 + 24.7968 11.0392 + 24.8439 11.0125 + 24.8910 11.0339 + 24.9382 11.0864 + 24.9853 11.1601 + 25.0325 11.2377 + 25.0796 11.2945 + 25.1267 11.3170 + 25.1267 11.3170 + 25.1700 11.3232 + 25.2133 11.3415 + 25.2566 11.3708 + 25.2999 11.4120 + 25.3432 11.4559 + 25.3865 11.5023 + 25.4298 11.5448 + 25.4731 11.5766 + 25.5164 11.5899 + 25.5597 11.5752 + 25.6031 11.5309 + 25.6464 11.4523 + 25.6897 11.3427 + 25.7330 11.2121 + 25.7763 11.0698 + 25.8196 10.9286 + 25.8629 10.8006 + 25.9062 10.6981 + 25.9495 10.6309 + 25.9928 10.6075 + 26.0428 10.6774 + 26.0928 10.8686 + 26.1428 11.1466 + 26.1928 11.4810 + 26.2428 11.8524 + 26.2928 12.2493 + 26.3428 12.2181 + 26.3928 11.8198 + 26.4428 11.4015 + 26.4928 10.9870 + 26.5428 10.5934 + 26.5928 10.2278 + 26.6428 9.8940 + 26.6928 9.5961 + 26.7428 9.3307 + 26.7928 9.0990 + 26.8428 8.9021 + 26.8928 8.7393 + 26.9428 8.6080 + 26.9928 8.5084 + 26.9928 8.5084 + 27.0399 8.6187 + 27.0870 8.9211 + 27.1342 9.3594 + 27.1813 9.8866 + 27.2285 10.4762 + 27.2756 11.1126 + 27.3227 11.7776 + 27.3699 12.4653 + 27.4170 13.1568 + 27.4642 13.8216 + 27.5113 14.2145 + 27.5584 13.8541 + 27.6056 13.5109 + 27.6527 13.1835 + 27.6999 12.8753 + 27.7470 12.5856 + 27.7941 12.3154 + 27.8413 12.0656 + 27.8884 11.8325 + 27.9356 11.6204 + 27.9827 11.4319 + 28.0299 11.2593 + 28.0770 11.1684 + 28.1241 11.1229 + 28.1713 11.0620 + 28.2184 10.9231 + 28.2656 10.8004 + 28.3127 10.6999 + 28.3598 10.6321 + 28.4070 10.6075 + + 0.0000 11.0823 + 0.8660 13.3529 + 2.1651 18.2904 + 2.2084 18.1668 + 2.2517 17.8470 + 2.2950 17.4163 + 2.3383 16.9380 + 2.3816 16.4345 + 2.4249 15.9369 + 2.4682 15.4387 + 2.5115 14.9516 + 2.5548 14.4310 + 2.5981 13.9200 + 2.6414 13.4831 + 2.6847 13.1803 + 2.7280 12.7988 + 2.7713 12.4494 + 2.8146 12.1324 + 2.8579 11.8572 + 2.9012 11.6309 + 2.9445 11.4586 + 2.9878 11.3529 + 3.0311 11.3170 + 3.0811 11.3410 + 3.1311 11.4122 + 3.1811 11.5285 + 3.2311 11.6864 + 3.2811 11.8836 + 3.3311 12.1072 + 3.3811 12.3487 + 3.4311 12.7085 + 3.4811 13.0732 + 3.5311 13.2625 + 3.5811 13.0732 + 3.6311 12.7085 + 3.6811 12.3487 + 3.7311 12.1072 + 3.7811 11.8836 + 3.8311 11.6864 + 3.8811 11.5285 + 3.9311 11.4122 + 3.9811 11.3410 + 4.0311 11.3170 + 4.0311 11.3170 + 4.0782 11.3587 + 4.1254 11.4925 + 4.1725 11.7357 + 4.2197 12.1006 + 4.2668 12.5762 + 4.3139 13.1270 + 4.3611 13.7362 + 4.4082 14.3834 + 4.4554 14.5391 + 4.5025 14.1449 + 4.5496 13.7713 + 4.5968 13.4360 + 4.6439 13.1533 + 4.6911 13.0028 + 4.7382 13.0869 + 4.7853 13.0028 + 4.8325 13.1533 + 4.8796 13.4360 + 4.9268 13.7713 + 4.9739 14.1449 + 5.0210 14.5391 + 5.0682 14.3834 + 5.1153 13.7362 + 5.1625 13.1270 + 5.2096 12.5762 + 5.2567 12.1006 + 5.3039 11.7357 + 5.3510 11.4925 + 5.3982 11.3587 + 5.4453 11.3170 + 5.4453 11.3170 + 5.4886 11.3529 + 5.5319 11.4586 + 5.5752 11.6309 + 5.6185 11.8572 + 5.6618 12.1324 + 5.7051 12.4494 + 5.7484 12.7988 + 5.7917 13.1803 + 5.8350 13.4831 + 5.8783 13.9200 + 5.9216 14.4310 + 5.9649 14.9516 + 6.0082 15.4387 + 6.0515 15.9369 + 6.0948 16.4345 + 6.1381 16.9380 + 6.1814 17.4163 + 6.2247 17.8470 + 6.2680 18.1668 + 6.3113 18.2904 + 6.3613 18.1844 + 6.4113 17.8303 + 6.4613 17.2756 + 6.5113 16.6423 + 6.5613 15.9802 + 6.6113 15.3099 + 6.6613 14.6498 + 6.7113 14.0114 + 6.7613 13.4247 + 6.8113 13.0869 + 6.8613 13.4247 + 6.9113 14.0114 + 6.9613 14.6498 + 7.0113 15.3099 + 7.0613 15.9802 + 7.1113 16.6423 + 7.1613 17.2756 + 7.2113 17.8303 + 7.2613 18.1844 + 7.3113 18.2904 + 7.3113 10.6075 + 7.3585 10.6653 + 7.4056 10.7872 + 7.4527 10.9031 + 7.4999 10.9938 + 7.5470 11.0656 + 7.5942 11.2144 + 7.6413 11.3791 + 7.6885 11.5593 + 7.7356 11.7568 + 7.7827 11.9659 + 7.8299 12.1941 + 7.8770 12.4386 + 7.9242 12.6951 + 7.9713 12.9703 + 8.0184 13.2625 + 8.0656 13.5664 + 8.1127 13.8771 + 8.1599 14.1635 + 8.2070 14.2548 + 8.2541 14.5931 + 8.3013 14.9854 + 8.3484 15.3939 + 8.3956 15.8144 + 8.4427 16.2478 + 8.4898 16.6776 + 8.5370 17.1103 + 8.5841 17.5263 + 8.6313 17.9016 + 8.6784 18.1815 + 8.7255 18.2904 + 8.7255 11.3170 + 8.7688 11.3529 + 8.8121 11.4586 + 8.8554 11.6309 + 8.8987 11.8572 + 8.9420 12.1324 + 8.9853 12.4494 + 9.0287 12.7988 + 9.0720 13.1803 + 9.1153 13.4831 + 9.1586 13.9200 + 9.2019 14.4310 + 9.2452 14.9516 + 9.2885 15.4387 + 9.3318 15.9369 + 9.3751 16.4345 + 9.4184 16.9380 + 9.4617 17.4163 + 9.5050 17.8470 + 9.5483 18.1668 + 9.5916 18.2904 + 9.6416 18.1844 + 9.6916 17.8303 + 9.7416 17.2756 + 9.7916 16.6423 + 9.8416 15.9802 + 9.8916 15.3099 + 9.9416 14.6498 + 9.9916 14.0114 + 10.0416 13.4247 + 10.0916 13.0869 + 10.1416 13.4247 + 10.1916 14.0114 + 10.2416 14.6498 + 10.2916 15.3099 + 10.3416 15.9802 + 10.3916 16.6423 + 10.4416 17.2756 + 10.4916 17.8303 + 10.5416 18.1844 + 10.5916 18.2904 + 10.5916 18.2904 + 10.6387 18.1098 + 10.6858 17.6228 + 10.7330 16.9896 + 10.7801 16.3043 + 10.8273 15.6038 + 10.8744 14.9042 + 10.9216 14.2172 + 10.9687 13.5502 + 11.0158 12.9153 + 11.0630 12.3394 + 11.1101 12.2367 + 11.1573 12.6982 + 11.2044 13.2179 + 11.2515 13.5634 + 11.2987 13.2625 + 11.3458 13.5634 + 11.3930 13.2179 + 11.4401 12.6982 + 11.4872 12.2367 + 11.5344 12.3394 + 11.5815 12.9153 + 11.6287 13.5502 + 11.6758 14.2172 + 11.7229 14.9042 + 11.7701 15.6038 + 11.8172 16.3043 + 11.8644 16.9896 + 11.9115 17.6228 + 11.9586 18.1098 + 12.0058 18.2904 + 12.0058 18.2904 + 12.0491 18.1668 + 12.0924 17.8470 + 12.1357 17.4163 + 12.1790 16.9380 + 12.2223 16.4345 + 12.2656 15.9369 + 12.3089 15.4387 + 12.3522 14.9516 + 12.3955 14.4310 + 12.4388 13.9200 + 12.4821 13.4831 + 12.5254 13.1803 + 12.5687 12.7988 + 12.6120 12.4494 + 12.6553 12.1324 + 12.6986 11.8572 + 12.7419 11.6309 + 12.7852 11.4586 + 12.8285 11.3529 + 12.8718 11.3170 + 12.9218 11.3410 + 12.9718 11.4122 + 13.0218 11.5285 + 13.0718 11.6864 + 13.1218 11.8836 + 13.1718 12.1072 + 13.2218 12.3487 + 13.2718 12.7085 + 13.3218 13.0732 + 13.3718 13.2625 + 13.4218 13.0732 + 13.4718 12.7085 + 13.5218 12.3487 + 13.5718 12.1072 + 13.6218 11.8836 + 13.6718 11.6864 + 13.7218 11.5285 + 13.7718 11.4122 + 13.8218 11.3410 + 13.8718 11.3170 + 13.8718 11.3170 + 13.9189 11.3439 + 13.9661 11.4231 + 14.0132 11.5532 + 14.0604 11.7233 + 14.1075 11.9296 + 14.1546 12.1633 + 14.2018 12.4188 + 14.2489 12.6868 + 14.2961 12.5978 + 14.3432 12.6274 + 14.3904 12.9836 + 14.4375 13.3367 + 14.4846 13.6515 + 14.5318 13.8811 + 14.5789 13.9682 + 14.6261 13.8811 + 14.6732 13.6515 + 14.7203 13.3367 + 14.7675 12.9836 + 14.8146 12.6274 + 14.8618 12.5978 + 14.9089 12.6868 + 14.9560 12.4188 + 15.0032 12.1633 + 15.0503 11.9296 + 15.0975 11.7233 + 15.1446 11.5532 + 15.1917 11.4231 + 15.2389 11.3439 + 15.2860 11.3170 + 15.2860 11.3170 + 15.3293 11.3529 + 15.3726 11.4586 + 15.4159 11.6309 + 15.4592 11.8572 + 15.5025 12.1324 + 15.5458 12.4494 + 15.5891 12.7988 + 15.6324 13.1803 + 15.6757 13.4831 + 15.7190 13.9200 + 15.7623 14.4310 + 15.8056 14.9516 + 15.8489 15.4387 + 15.8922 15.9369 + 15.9355 16.4345 + 15.9788 16.9380 + 16.0221 17.4163 + 16.0654 17.8470 + 16.1087 18.1668 + 16.1520 18.2904 + 16.2020 18.0774 + 16.2520 17.6631 + 16.3020 17.2070 + 16.3520 16.7375 + 16.4020 16.2686 + 16.4520 15.7981 + 16.5020 15.3306 + 16.5520 14.8748 + 16.6020 14.4188 + 16.6520 13.9682 + 16.7020 13.5237 + 16.7520 13.0846 + 16.8020 12.6638 + 16.8520 12.2493 + 16.9020 11.8524 + 16.9520 11.4810 + 17.0020 11.1466 + 17.0520 10.8686 + 17.1020 10.6774 + 17.1520 10.6075 + 17.1520 18.2904 + 17.1992 18.1098 + 17.2463 17.6228 + 17.2935 16.9896 + 17.3406 16.3043 + 17.3877 15.6038 + 17.4349 14.9042 + 17.4820 14.2172 + 17.5292 13.5502 + 17.5763 12.9153 + 17.6234 12.3394 + 17.6706 12.2367 + 17.7177 12.6982 + 17.7649 13.2179 + 17.8120 13.5634 + 17.8592 13.2625 + 17.9063 13.5634 + 17.9534 13.2179 + 18.0006 12.6982 + 18.0477 12.2367 + 18.0949 12.3394 + 18.1420 12.9153 + 18.1891 13.5502 + 18.2363 14.2172 + 18.2834 14.9042 + 18.3306 15.6038 + 18.3777 16.3043 + 18.4248 16.9896 + 18.4720 17.6228 + 18.5191 18.1098 + 18.5663 18.2904 + 18.5663 10.6075 + 18.6096 10.6384 + 18.6529 10.6981 + 18.6962 10.8006 + 18.7395 10.9286 + 18.7828 11.0698 + 18.8261 11.2121 + 18.8694 11.3427 + 18.9127 11.4523 + 18.9560 11.5309 + 18.9993 11.5752 + 19.0426 11.5899 + 19.0859 11.5766 + 19.1292 11.5448 + 19.1725 11.5023 + 19.2158 11.4559 + 19.2591 11.4120 + 19.3024 11.3708 + 19.3457 11.3415 + 19.3890 11.3232 + 19.4323 11.3170 + 19.4823 11.3410 + 19.5323 11.4122 + 19.5823 11.5285 + 19.6323 11.6864 + 19.6823 11.8836 + 19.7323 12.1072 + 19.7823 12.3487 + 19.8323 12.7085 + 19.8823 13.0732 + 19.9323 13.2625 + 19.9823 13.0732 + 20.0323 12.7085 + 20.0823 12.3487 + 20.1323 12.1072 + 20.1823 11.8836 + 20.2323 11.6864 + 20.2823 11.5285 + 20.3323 11.4122 + 20.3823 11.3410 + 20.4323 11.3170 + 20.4323 11.3170 + 20.4794 11.3439 + 20.5266 11.4231 + 20.5737 11.5532 + 20.6208 11.7233 + 20.6680 11.9296 + 20.7151 12.1633 + 20.7623 12.4188 + 20.8094 12.6868 + 20.8565 12.5978 + 20.9037 12.6274 + 20.9508 12.9836 + 20.9980 13.3367 + 21.0451 13.6515 + 21.0923 13.8811 + 21.1394 13.9682 + 21.1865 13.8811 + 21.2337 13.6515 + 21.2808 13.3367 + 21.3280 12.9836 + 21.3751 12.6274 + 21.4222 12.5978 + 21.4694 12.6868 + 21.5165 12.4188 + 21.5637 12.1633 + 21.6108 11.9296 + 21.6579 11.7233 + 21.7051 11.5532 + 21.7522 11.4231 + 21.7994 11.3439 + 21.8465 11.3170 + 21.8465 18.2904 + 21.8898 18.1668 + 21.9331 17.8470 + 21.9764 17.4163 + 22.0197 16.9380 + 22.0630 16.4345 + 22.1063 15.9369 + 22.1496 15.4387 + 22.1929 14.9516 + 22.2362 14.4310 + 22.2795 13.9200 + 22.3228 13.4831 + 22.3661 13.1803 + 22.4094 12.7988 + 22.4527 12.4494 + 22.4960 12.1324 + 22.5393 11.8572 + 22.5826 11.6309 + 22.6259 11.4586 + 22.6692 11.3529 + 22.7125 11.3170 + 22.7625 11.3410 + 22.8125 11.4122 + 22.8625 11.5285 + 22.9125 11.6864 + 22.9625 11.8836 + 23.0125 12.1072 + 23.0625 12.3487 + 23.1125 12.7085 + 23.1625 13.0732 + 23.2125 13.2625 + 23.2625 13.0732 + 23.3125 12.7085 + 23.3625 12.3487 + 23.4125 12.1072 + 23.4625 11.8836 + 23.5125 11.6864 + 23.5625 11.5285 + 23.6125 11.4122 + 23.6625 11.3410 + 23.7125 11.3170 + 23.7125 11.3170 + 23.7597 11.3587 + 23.8068 11.4925 + 23.8539 11.7357 + 23.9011 12.1006 + 23.9482 12.5762 + 23.9954 13.1270 + 24.0425 13.7362 + 24.0896 14.3834 + 24.1368 14.5391 + 24.1839 14.1449 + 24.2311 13.7713 + 24.2782 13.4360 + 24.3253 13.1533 + 24.3725 13.0028 + 24.4196 13.0869 + 24.4668 13.0028 + 24.5139 13.1533 + 24.5611 13.4360 + 24.6082 13.7713 + 24.6553 14.1449 + 24.7025 14.5391 + 24.7496 14.3834 + 24.7968 13.7362 + 24.8439 13.1270 + 24.8910 12.5762 + 24.9382 12.1006 + 24.9853 11.7357 + 25.0325 11.4925 + 25.0796 11.3587 + 25.1267 11.3170 + 25.1267 11.3170 + 25.1700 11.3232 + 25.2133 11.3415 + 25.2566 11.3708 + 25.2999 11.4120 + 25.3432 11.4559 + 25.3865 11.5023 + 25.4298 11.5448 + 25.4731 11.5766 + 25.5164 11.5899 + 25.5597 11.5752 + 25.6031 11.5309 + 25.6464 11.4523 + 25.6897 11.3427 + 25.7330 11.2121 + 25.7763 11.0698 + 25.8196 10.9286 + 25.8629 10.8006 + 25.9062 10.6981 + 25.9495 10.6384 + 25.9928 10.6075 + 26.0428 10.6774 + 26.0928 10.8686 + 26.1428 11.1466 + 26.1928 11.4810 + 26.2428 11.8524 + 26.2928 12.2493 + 26.3428 12.6638 + 26.3928 13.0846 + 26.4428 13.5237 + 26.4928 13.9682 + 26.5428 14.4188 + 26.5928 14.8748 + 26.6428 15.3306 + 26.6928 15.7981 + 26.7428 16.2686 + 26.7928 16.7375 + 26.8428 17.2070 + 26.8928 17.6631 + 26.9428 18.0774 + 26.9928 18.2904 + 26.9928 18.2904 + 27.0399 18.1815 + 27.0870 17.9016 + 27.1342 17.5263 + 27.1813 17.1103 + 27.2285 16.6776 + 27.2756 16.2478 + 27.3227 15.8144 + 27.3699 15.3939 + 27.4170 14.9854 + 27.4642 14.5931 + 27.5113 14.2548 + 27.5584 14.1635 + 27.6056 13.8771 + 27.6527 13.5664 + 27.6999 13.2625 + 27.7470 12.9703 + 27.7941 12.6951 + 27.8413 12.4386 + 27.8884 12.1941 + 27.9356 11.9659 + 27.9827 11.7568 + 28.0299 11.5593 + 28.0770 11.3791 + 28.1241 11.2144 + 28.1713 11.0656 + 28.2184 10.9938 + 28.2656 10.9031 + 28.3127 10.7872 + 28.3598 10.6653 + 28.4070 10.6075 + + 0.0000 14.5543 + 0.8660 13.4637 + 2.1651 18.2904 + 2.2084 18.1920 + 2.2517 17.9179 + 2.2950 17.5209 + 2.3383 17.0534 + 2.3816 16.5462 + 2.4249 16.0229 + 2.4682 15.4899 + 2.5115 14.9575 + 2.5548 14.4792 + 2.5981 14.0235 + 2.6414 13.5906 + 2.6847 13.6989 + 2.7280 14.2652 + 2.7713 14.8414 + 2.8146 15.3558 + 2.8579 15.6321 + 2.9012 15.5800 + 2.9445 15.4262 + 2.9878 15.3050 + 3.0311 15.2607 + 3.0811 15.3084 + 3.1311 15.4427 + 3.1811 15.6329 + 3.2311 15.8102 + 3.2811 15.8283 + 3.3311 15.5844 + 3.3811 15.1956 + 3.4311 14.7713 + 3.4811 14.3837 + 3.5311 14.1860 + 3.5811 14.3837 + 3.6311 14.7713 + 3.6811 15.1956 + 3.7311 15.5844 + 3.7811 15.8283 + 3.8311 15.8102 + 3.8811 15.6329 + 3.9311 15.4427 + 3.9811 15.3084 + 4.0311 15.2607 + 4.0311 15.2607 + 4.0782 15.3184 + 4.1254 15.4778 + 4.1725 15.6972 + 4.2197 15.9013 + 4.2668 15.9805 + 4.3139 15.8678 + 4.3611 15.4041 + 4.4082 14.9611 + 4.4554 14.9538 + 4.5025 14.6053 + 4.5496 14.2617 + 4.5968 13.9318 + 4.6439 13.6123 + 4.6911 13.3249 + 4.7382 13.0869 + 4.7853 13.3249 + 4.8325 13.6123 + 4.8796 13.9318 + 4.9268 14.2617 + 4.9739 14.6053 + 5.0210 14.9538 + 5.0682 14.9611 + 5.1153 15.4041 + 5.1625 15.8678 + 5.2096 15.9805 + 5.2567 15.9013 + 5.3039 15.6972 + 5.3510 15.4778 + 5.3982 15.3184 + 5.4453 15.2607 + 5.4453 15.2607 + 5.4886 15.3050 + 5.5319 15.4262 + 5.5752 15.5800 + 5.6185 15.6321 + 5.6618 15.3558 + 5.7051 14.8414 + 5.7484 14.2652 + 5.7917 13.6989 + 5.8350 13.5906 + 5.8783 14.0235 + 5.9216 14.4792 + 5.9649 14.9575 + 6.0082 15.4899 + 6.0515 16.0229 + 6.0948 16.5462 + 6.1381 17.0534 + 6.1814 17.5209 + 6.2247 17.9179 + 6.2680 18.1920 + 6.3113 18.2904 + 6.3613 18.1844 + 6.4113 17.8303 + 6.4613 17.2756 + 6.5113 16.6423 + 6.5613 15.9802 + 6.6113 15.3099 + 6.6613 14.6498 + 6.7113 14.0114 + 6.7613 13.4247 + 6.8113 13.0869 + 6.8613 13.4247 + 6.9113 14.0114 + 6.9613 14.6498 + 7.0113 15.3099 + 7.0613 15.9802 + 7.1113 16.6423 + 7.1613 17.2756 + 7.2113 17.8303 + 7.2613 18.1844 + 7.3113 18.2904 + 7.3113 11.6858 + 7.3585 11.7522 + 7.4056 11.9550 + 7.4527 12.2803 + 7.4999 12.6778 + 7.5470 13.0802 + 7.5942 13.4130 + 7.6413 13.6166 + 7.6885 13.6879 + 7.7356 13.6880 + 7.7827 13.6731 + 7.8299 13.6863 + 7.8770 13.7450 + 7.9242 13.8493 + 7.9713 13.9979 + 8.0184 14.1860 + 8.0656 14.4069 + 8.1127 14.6561 + 8.1599 14.9267 + 8.2070 15.1891 + 8.2541 15.2603 + 8.3013 15.5874 + 8.3484 15.9853 + 8.3956 16.4141 + 8.4427 16.8654 + 8.4898 17.1967 + 8.5370 17.5201 + 8.5841 17.8145 + 8.6313 18.0608 + 8.6784 18.2294 + 8.7255 18.2904 + 8.7255 15.2607 + 8.7688 15.3050 + 8.8121 15.4262 + 8.8554 15.5800 + 8.8987 15.6321 + 8.9420 15.3558 + 8.9853 14.8414 + 9.0287 14.2652 + 9.0720 13.6989 + 9.1153 13.5906 + 9.1586 14.0235 + 9.2019 14.4792 + 9.2452 14.9575 + 9.2885 15.4899 + 9.3318 16.0229 + 9.3751 16.5462 + 9.4184 17.0534 + 9.4617 17.5209 + 9.5050 17.9179 + 9.5483 18.1920 + 9.5916 18.2904 + 9.6416 18.1844 + 9.6916 17.8303 + 9.7416 17.2756 + 9.7916 16.6423 + 9.8416 15.9802 + 9.8916 15.3099 + 9.9416 14.6498 + 9.9916 14.0114 + 10.0416 13.4247 + 10.0916 13.0869 + 10.1416 13.4247 + 10.1916 14.0114 + 10.2416 14.6498 + 10.2916 15.3099 + 10.3416 15.9802 + 10.3916 16.6423 + 10.4416 17.2756 + 10.4916 17.8303 + 10.5416 18.1844 + 10.5916 18.2904 + 10.5916 18.2904 + 10.6387 18.1707 + 10.6858 17.9297 + 10.7330 17.6496 + 10.7801 17.3537 + 10.8273 17.0450 + 10.8744 16.7219 + 10.9216 16.3856 + 10.9687 16.0319 + 11.0158 15.6579 + 11.0630 15.2653 + 11.1101 14.8589 + 11.1573 14.4311 + 11.2044 13.9956 + 11.2515 13.7525 + 11.2987 14.1860 + 11.3458 13.7525 + 11.3930 13.9956 + 11.4401 14.4311 + 11.4872 14.8589 + 11.5344 15.2653 + 11.5815 15.6579 + 11.6287 16.0319 + 11.6758 16.3856 + 11.7229 16.7219 + 11.7701 17.0450 + 11.8172 17.3537 + 11.8644 17.6496 + 11.9115 17.9297 + 11.9586 18.1707 + 12.0058 18.2904 + 12.0058 18.2904 + 12.0491 18.1920 + 12.0924 17.9179 + 12.1357 17.5209 + 12.1790 17.0534 + 12.2223 16.5462 + 12.2656 16.0229 + 12.3089 15.4899 + 12.3522 14.9575 + 12.3955 14.4792 + 12.4388 14.0235 + 12.4821 13.5906 + 12.5254 13.6989 + 12.5687 14.2652 + 12.6120 14.8414 + 12.6553 15.3558 + 12.6986 15.6321 + 12.7419 15.5800 + 12.7852 15.4262 + 12.8285 15.3050 + 12.8718 15.2607 + 12.9218 15.3084 + 12.9718 15.4427 + 13.0218 15.6329 + 13.0718 15.8102 + 13.1218 15.8283 + 13.1718 15.5844 + 13.2218 15.1956 + 13.2718 14.7713 + 13.3218 14.3837 + 13.3718 14.1860 + 13.4218 14.3837 + 13.4718 14.7713 + 13.5218 15.1956 + 13.5718 15.5844 + 13.6218 15.8283 + 13.6718 15.8102 + 13.7218 15.6329 + 13.7718 15.4427 + 13.8218 15.3084 + 13.8718 15.2607 + 13.8718 15.2607 + 13.9189 15.2874 + 13.9661 15.3590 + 14.0132 15.4375 + 14.0604 15.3849 + 14.1075 14.9884 + 14.1546 14.3918 + 14.2018 13.7604 + 14.2489 13.1505 + 14.2961 12.9574 + 14.3432 13.2210 + 14.3904 13.4599 + 14.4375 13.6690 + 14.4846 13.8299 + 14.5318 13.9328 + 14.5789 13.9682 + 14.6261 13.9328 + 14.6732 13.8299 + 14.7203 13.6690 + 14.7675 13.4599 + 14.8146 13.2210 + 14.8618 12.9574 + 14.9089 13.1505 + 14.9560 13.7604 + 15.0032 14.3918 + 15.0503 14.9884 + 15.0975 15.3849 + 15.1446 15.4375 + 15.1917 15.3590 + 15.2389 15.2874 + 15.2860 15.2607 + 15.2860 15.2607 + 15.3293 15.3050 + 15.3726 15.4262 + 15.4159 15.5800 + 15.4592 15.6321 + 15.5025 15.3558 + 15.5458 14.8414 + 15.5891 14.2652 + 15.6324 13.6989 + 15.6757 13.5906 + 15.7190 14.0235 + 15.7623 14.4792 + 15.8056 14.9575 + 15.8489 15.4899 + 15.8922 16.0229 + 15.9355 16.5462 + 15.9788 17.0534 + 16.0221 17.5209 + 16.0654 17.9179 + 16.1087 18.1920 + 16.1520 18.2904 + 16.2020 18.0774 + 16.2520 17.6631 + 16.3020 17.2070 + 16.3520 16.7375 + 16.4020 16.2686 + 16.4520 15.7981 + 16.5020 15.3306 + 16.5520 14.8748 + 16.6020 14.4188 + 16.6520 13.9682 + 16.7020 13.5237 + 16.7520 13.0846 + 16.8020 12.6638 + 16.8520 12.5212 + 16.9020 12.6125 + 16.9520 12.4726 + 17.0020 12.2143 + 17.0520 11.9512 + 17.1020 11.7576 + 17.1520 11.6858 + 17.1520 18.2904 + 17.1992 18.1707 + 17.2463 17.9297 + 17.2935 17.6496 + 17.3406 17.3537 + 17.3877 17.0450 + 17.4349 16.7219 + 17.4820 16.3856 + 17.5292 16.0319 + 17.5763 15.6579 + 17.6234 15.2653 + 17.6706 14.8589 + 17.7177 14.4311 + 17.7649 13.9956 + 17.8120 13.7525 + 17.8592 14.1860 + 17.9063 13.7525 + 17.9534 13.9956 + 18.0006 14.4311 + 18.0477 14.8589 + 18.0949 15.2653 + 18.1420 15.6579 + 18.1891 16.0319 + 18.2363 16.3856 + 18.2834 16.7219 + 18.3306 17.0450 + 18.3777 17.3537 + 18.4248 17.6496 + 18.4720 17.9297 + 18.5191 18.1707 + 18.5663 18.2904 + 18.5663 11.6858 + 18.6096 11.7422 + 18.6529 11.9183 + 18.6962 12.2072 + 18.7395 12.5737 + 18.7828 12.9814 + 18.8261 13.4066 + 18.8694 13.8359 + 18.9127 14.2599 + 18.9560 14.6695 + 18.9993 15.0487 + 19.0426 15.3636 + 19.0859 15.5493 + 19.1292 15.5890 + 19.1725 15.5467 + 19.2158 15.4757 + 19.2591 15.4050 + 19.3024 15.3438 + 19.3457 15.2988 + 19.3890 15.2703 + 19.4323 15.2607 + 19.4823 15.3084 + 19.5323 15.4427 + 19.5823 15.6329 + 19.6323 15.8102 + 19.6823 15.8283 + 19.7323 15.5844 + 19.7823 15.1956 + 19.8323 14.7713 + 19.8823 14.3837 + 19.9323 14.1860 + 19.9823 14.3837 + 20.0323 14.7713 + 20.0823 15.1956 + 20.1323 15.5844 + 20.1823 15.8283 + 20.2323 15.8102 + 20.2823 15.6329 + 20.3323 15.4427 + 20.3823 15.3084 + 20.4323 15.2607 + 20.4323 15.2607 + 20.4794 15.2874 + 20.5266 15.3590 + 20.5737 15.4375 + 20.6208 15.3849 + 20.6680 14.9884 + 20.7151 14.3918 + 20.7623 13.7604 + 20.8094 13.1505 + 20.8565 12.9574 + 20.9037 13.2210 + 20.9508 13.4599 + 20.9980 13.6690 + 21.0451 13.8299 + 21.0923 13.9328 + 21.1394 13.9682 + 21.1865 13.9328 + 21.2337 13.8299 + 21.2808 13.6690 + 21.3280 13.4599 + 21.3751 13.2210 + 21.4222 12.9574 + 21.4694 13.1505 + 21.5165 13.7604 + 21.5637 14.3918 + 21.6108 14.9884 + 21.6579 15.3849 + 21.7051 15.4375 + 21.7522 15.3590 + 21.7994 15.2874 + 21.8465 15.2607 + 21.8465 18.2904 + 21.8898 18.1920 + 21.9331 17.9179 + 21.9764 17.5209 + 22.0197 17.0534 + 22.0630 16.5462 + 22.1063 16.0229 + 22.1496 15.4899 + 22.1929 14.9575 + 22.2362 14.4792 + 22.2795 14.0235 + 22.3228 13.5906 + 22.3661 13.6989 + 22.4094 14.2652 + 22.4527 14.8414 + 22.4960 15.3558 + 22.5393 15.6321 + 22.5826 15.5800 + 22.6259 15.4262 + 22.6692 15.3050 + 22.7125 15.2607 + 22.7625 15.3084 + 22.8125 15.4427 + 22.8625 15.6329 + 22.9125 15.8102 + 22.9625 15.8283 + 23.0125 15.5844 + 23.0625 15.1956 + 23.1125 14.7713 + 23.1625 14.3837 + 23.2125 14.1860 + 23.2625 14.3837 + 23.3125 14.7713 + 23.3625 15.1956 + 23.4125 15.5844 + 23.4625 15.8283 + 23.5125 15.8102 + 23.5625 15.6329 + 23.6125 15.4427 + 23.6625 15.3084 + 23.7125 15.2607 + 23.7125 15.2607 + 23.7597 15.3184 + 23.8068 15.4778 + 23.8539 15.6972 + 23.9011 15.9013 + 23.9482 15.9805 + 23.9954 15.8678 + 24.0425 15.4041 + 24.0896 14.9611 + 24.1368 14.9538 + 24.1839 14.6053 + 24.2311 14.2617 + 24.2782 13.9318 + 24.3253 13.6123 + 24.3725 13.3249 + 24.4196 13.0869 + 24.4668 13.3249 + 24.5139 13.6123 + 24.5611 13.9318 + 24.6082 14.2617 + 24.6553 14.6053 + 24.7025 14.9538 + 24.7496 14.9611 + 24.7968 15.4041 + 24.8439 15.8678 + 24.8910 15.9805 + 24.9382 15.9013 + 24.9853 15.6972 + 25.0325 15.4778 + 25.0796 15.3184 + 25.1267 15.2607 + 25.1267 15.2607 + 25.1700 15.2703 + 25.2133 15.2988 + 25.2566 15.3438 + 25.2999 15.4050 + 25.3432 15.4757 + 25.3865 15.5467 + 25.4298 15.5890 + 25.4731 15.5493 + 25.5164 15.3636 + 25.5597 15.0487 + 25.6031 14.6695 + 25.6464 14.2599 + 25.6897 13.8359 + 25.7330 13.4066 + 25.7763 12.9814 + 25.8196 12.5737 + 25.8629 12.2072 + 25.9062 11.9183 + 25.9495 11.7422 + 25.9928 11.6858 + 26.0428 11.7576 + 26.0928 11.9512 + 26.1428 12.2143 + 26.1928 12.4726 + 26.2428 12.6125 + 26.2928 12.5212 + 26.3428 12.6638 + 26.3928 13.0846 + 26.4428 13.5237 + 26.4928 13.9682 + 26.5428 14.4188 + 26.5928 14.8748 + 26.6428 15.3306 + 26.6928 15.7981 + 26.7428 16.2686 + 26.7928 16.7375 + 26.8428 17.2070 + 26.8928 17.6631 + 26.9428 18.0774 + 26.9928 18.2904 + 26.9928 18.2904 + 27.0399 18.2294 + 27.0870 18.0608 + 27.1342 17.8145 + 27.1813 17.5201 + 27.2285 17.1967 + 27.2756 16.8653 + 27.3227 16.4141 + 27.3699 15.9853 + 27.4170 15.5874 + 27.4642 15.2603 + 27.5113 15.1891 + 27.5584 14.9267 + 27.6056 14.6561 + 27.6527 14.4069 + 27.6999 14.1860 + 27.7470 13.9979 + 27.7941 13.8493 + 27.8413 13.7450 + 27.8884 13.6863 + 27.9356 13.6731 + 27.9827 13.6880 + 28.0299 13.6879 + 28.0770 13.6166 + 28.1241 13.4130 + 28.1713 13.0802 + 28.2184 12.6778 + 28.2656 12.2803 + 28.3127 11.9550 + 28.3598 11.7522 + 28.4070 11.6858 + diff --git a/PP/examples/exx_scf_bands_example/run_example b/PP/examples/exx_scf_bands_example/run_example new file mode 100755 index 000000000..418974c5f --- /dev/null +++ b/PP/examples/exx_scf_bands_example/run_example @@ -0,0 +1,152 @@ +#!/bin/sh + +# run from directory where this script is +cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname +EXAMPLE_DIR=`pwd` + +# check whether echo has the -e option +if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi + +$ECHO +$ECHO "$EXAMPLE_DIR : starting" +$ECHO +$ECHO "This example shows how to use pw.x to calculate the total energy and" +$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni." + +# set the needed environment variables +. ../../../environment_variables + +# required executables and pseudopotentials +BIN_LIST="pw.x bands.x" +PSEUDO_LIST="Si.pz-vbc.UPF" + +$ECHO +$ECHO " executables directory: $BIN_DIR" +$ECHO " pseudo directory: $PSEUDO_DIR" +$ECHO " temporary directory: $TMP_DIR" +$ECHO " checking that needed directories and files exist...\c" + +# check for directories +for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do + if test ! -d $DIR ; then + $ECHO + $ECHO "ERROR: $DIR not existent or not a directory" + $ECHO "Aborting" + exit 1 + fi +done +for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do + if test ! -d $DIR ; then + mkdir $DIR + fi +done +cd $EXAMPLE_DIR/results + +# check for executables +for FILE in $BIN_LIST ; do + if test ! -x $BIN_DIR/$FILE ; then + $ECHO + $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" + $ECHO "Aborting" + exit 1 + fi +done + +# check for pseudopotentials +for FILE in $PSEUDO_LIST ; do + if test ! -r $PSEUDO_DIR/$FILE ; then + $ECHO + $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" + $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null + fi + if test $? != 0; then + $ECHO + $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" + $ECHO "Aborting" + exit 1 + fi +done +$ECHO " done" + +# how to run executables +PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" +BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX" +PLOTBAND_COMMAND="$BIN_DIR/plotband.x" +$ECHO +$ECHO " running pw.x as: $PW_COMMAND" +$ECHO " running bands.x as: $BANDS_COMMAND" +$ECHO " running plotband.x as: $PLOTBAND_COMMAND" +$ECHO + + # self-consistent calculation + cat > si.scf.in << EOF + &control + calculation = 'scf' + restart_mode='from_scratch', + prefix='silicon', + pseudo_dir = '$PSEUDO_DIR/', + outdir='$TMP_DIR/' + verbosity='high' + / + &system + ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1, + ecutwfc =18.0, + input_dft='HSE' + nqx1=2, nqx2=2, nqx3=2 + nbnd=8 + / + &electrons + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8 + / +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS automatic + 2 2 2 1 1 1 +ADDITIONAL_K_POINTS tpiba_b + 5 + L 20 + gG 20 +X 0 + 1.0 1.0 0.0 30 + gG 1 +EOF + $ECHO " running the scf calculation for Si...\c" + $PW_COMMAND < si.scf.in > si.scf.out + check_failure $? + $ECHO " done" + +# post-processing for band structure +cat > si.bands.in << EOF + &bands + prefix = 'silicon' + outdir = '$TMP_DIR/' + filband = 'sibands.dat' + lsym=.false., + / +EOF +$ECHO " running the post-processing for band structure...\c" +$BANDS_COMMAND < si.bands.in > si.bands.out +check_failure $? +$ECHO " done" + +# plotband.x +cat > si.plotband.in << EOF +sibands.dat +-10 20 507 578 +sibands-p.dat + + +EOF +$ECHO " running plotband.x to generate sibands.ps...\c" +$PLOTBAND_COMMAND < si.plotband.in > si.plotband.out +check_failure $? +$ECHO " done" + + + + diff --git a/PP/src/plotband.f90 b/PP/src/plotband.f90 index 09b97b8b5..71b78df4b 100644 --- a/PP/src/plotband.f90 +++ b/PP/src/plotband.f90 @@ -30,7 +30,8 @@ PROGRAM plotband real, ALLOCATABLE :: e_rap(:,:), k_rap(:,:) INTEGER, ALLOCATABLE :: nbnd_rapk(:), rap(:,:) INTEGER, ALLOCATABLE :: npoints(:) - INTEGER :: nks = 0, nbnd = 0, ios, nlines, n,i,j,ni,nf,nl + CHARACTER(len=1024) aux + INTEGER :: nks = 0, nbnd = 0, ios, nlines, n,i,j,ni,nf,nl, firstk, lastk INTEGER :: nks_rap = 0, nbnd_rap = 0 LOGICAL, ALLOCATABLE :: high_symmetry(:), is_in_range(:), is_in_range_rap(:) CHARACTER(len=256) :: filename, filename1, filenamegnu @@ -254,8 +255,15 @@ PROGRAM plotband emax = max(emax, e(i,n)) ENDDO ENDDO - WRITE(*,'("Range:",2f10.4,"eV Emin, Emax > ")', advance="NO") emin, emax - READ(5,*) emin, emax + WRITE(*,'("Range:",2f10.4,"eV Emin, Emax, [firstk, lastk] > ")', advance="NO") emin, emax + READ(5,'(a1024)') aux + READ(aux,*,iostat=ios) emin, emax,firstk,lastk + IF(ios/=0) THEN + READ(aux,*) emin, emax + firstk=1 + lastk=nks + ENDIF + IF(firstk>1) kx = kx-kx(firstk) ! ! Since the minimum and miximum energies are given in input we can ! sign the bands that are completely outside this range. @@ -269,7 +277,7 @@ PROGRAM plotband ! The first point of this path: point(iline) ! How many points are in each path: npoints(iline) ! - DO n=1,nks + DO n=firstk,lastk IF (high_symmetry(n)) THEN IF (n==1) THEN ! @@ -333,9 +341,9 @@ PROGRAM plotband DO i=1,nbnd IF (is_in_range(i)) THEN IF (exist_proj) THEN - WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n),n=1,nks) + WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n),n=firstk,lastk) ELSE - WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=1,nks) + WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=firstk,lastk) ENDIF WRITE (2,*) ENDIF From 20302029d66a8857354d7e1ea3262dc23d6b8435 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Thu, 24 Sep 2020 13:13:59 +0200 Subject: [PATCH 13/16] spelling --- PP/examples/exx_scf_bands_example/README | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PP/examples/exx_scf_bands_example/README b/PP/examples/exx_scf_bands_example/README index 972d7c0fc..5cf03eb13 100644 --- a/PP/examples/exx_scf_bands_example/README +++ b/PP/examples/exx_scf_bands_example/README @@ -1,6 +1,6 @@ This example shows how to use pw.x to calculate the total energy -and the band structure of Silicon using hybrud HSE functiona. +and the band structure of Silicon using hybrid HSE functional. Additional k-points along high-symmetry directions are included in the self-consistent calculation with zero weight, using the From a9afb3a6b15003970eba2069624b257ee0821bc2 Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Mon, 28 Sep 2020 14:48:20 +0200 Subject: [PATCH 14/16] bugfix: the code would break when doing a pw calculation with images (manypw neb...) --- Modules/additional_kpoints.f90 | 31 ++++++++++++++----------------- 1 file changed, 14 insertions(+), 17 deletions(-) diff --git a/Modules/additional_kpoints.f90 b/Modules/additional_kpoints.f90 index 9b4fa012a..f19564147 100644 --- a/Modules/additional_kpoints.f90 +++ b/Modules/additional_kpoints.f90 @@ -20,12 +20,12 @@ MODULE additional_kpoints SUBROUTINE bcast_additional_kpoints USE mp, ONLY : mp_bcast USE io_global, ONLY : ionode_id - USE mp_world, ONLY : world_comm + USE mp_images, ONLY : intra_image_comm ! IMPLICIT NONE - CALL mp_bcast(nkstot_add, ionode_id, world_comm) + CALL mp_bcast(nkstot_add, ionode_id, intra_image_comm) IF(nkstot_add==0) RETURN - CALL mp_bcast(xk_add, ionode_id, world_comm) + CALL mp_bcast(xk_add, ionode_id, intra_image_comm) END SUBROUTINE ! @@ -61,7 +61,7 @@ MODULE additional_kpoints ! Simple case, EXX not used or used with self-exchange only: IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN - !print*, "CASE ONE ============================================================", nkstot_old + print*, "CASE ONE ============================================================", nkstot_old nkstot = nkstot_old + nkstot_add IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) ! ALLOCATE(xk(3,nkstot)) @@ -72,11 +72,11 @@ MODULE additional_kpoints wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp nqtot=1 ELSE - ! print*, "CASE TWO ============================================================" + print*, "CASE TWO ============================================================" ! Complex case, EXX with a finite grid of q-points. Ideally, we would want to use ! The grid from module EXX, but it may not have been computed at this points. - ! Furthermore, the EXX q-point grid is obtained by rotating the existing k-points, - ! this would be a dog wagging its own tail + ! Furthermore, the q-point grid is obtained by opening the k-points one, so this would + ! be a dog wagging its own tails nqtot = nqx1*nqx2*nqx3 nkstot = nkstot_old + nkstot_add*nqtot IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) @@ -87,11 +87,11 @@ MODULE additional_kpoints rq = (/nqx1,nqx2,nqx3/) rq = 1._dp / rq - iq = nkstot_old !nqtot + iq = nqtot ! We do these loops backward, in this way the path is found in the last k-points - DO i = nqx1-1,0,-1 - DO j = nqx2-1,0,-1 - DO k = nqx3-1,0,-1 + DO i = 0,nqx1-1 + DO j = 0,nqx2-1 + DO k = 0,nqx3-1 xq = rq*(/i,j,k/) CALL cryst_to_cart(1,xq,bg,+1) DO jq = 1, nkstot_add @@ -105,13 +105,10 @@ MODULE additional_kpoints WRITE(stdout,"(5x,a)") " --- Additional k-points: --- " - WRITE(stdout,"(5x,a,i6,a)") "A list of ", nkstot_add," k-points with zero weight added to list" - IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, & - " k-points were added to perform the EXX calculation" + WRITE(stdout,"(5x,a,i6,a)") "A request of ",nkstot_add," k-points with zero weight added to list" + IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, " k-points where added to perform EXX calculation" ! WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:" - !WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add - WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:" - WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot-nkstot_add+1,", last=",nkstot + WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add WRITE(stdout,*) END SUBROUTINE From f74a9caabcb3e775b983998950c3a347ad9e87be Mon Sep 17 00:00:00 2001 From: "Lorenzo Paulatto (naquite)" Date: Tue, 29 Sep 2020 12:55:31 +0200 Subject: [PATCH 15/16] Added doc for ADDITIONAL_K_POINTS, tcl seems to compile --- PW/Doc/INPUT_PW.def | 14 + PW/Doc/INPUT_PW.html | 774 ++++++++++++++++++++++--------------------- PW/Doc/INPUT_PW.txt | 100 ++++-- 3 files changed, 481 insertions(+), 407 deletions(-) diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index c44d6c713..f0ef20e00 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -83,6 +83,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x label_1 Fx(1) Fy(1) Fz(1) ..... label_n Fx(n) Fy(n) Fz(n) ] + + [ @b ADDITIONAL_K_POINTS + see: K_POINTS ] } # @@ -3056,6 +3059,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x } } + # + # card ADDITIONAL_K_POINTS + # + card ADDITIONAL_K_POINTS { + label { Optional card. Adds a list of k-points with zero weight, after those used for the scf calculation. + When doing an EXX calculation and nq1x, nq2x or nq3x are different from one, also include the + required k+q points. The main use of this card is do band plots with EXX. } + syntax { message { Same as K_POINTS, but does not accept 'automatic'. } } + } + + # # CELL_PARAMETERS # diff --git a/PW/Doc/INPUT_PW.html b/PW/Doc/INPUT_PW.html index 49126f743..2039d1eba 100644 --- a/PW/Doc/INPUT_PW.html +++ b/PW/Doc/INPUT_PW.html @@ -55,63 +55,64 @@
-

INTRODUCTION

-

&CONTROL

+

INTRODUCTION

+

&CONTROL

-calculation | title | verbosity | restart_mode | wf_collect | nstep | iprint | tstress | tprnfor | dt | outdir | wfcdir | prefix | lkpoint_dir | max_seconds | etot_conv_thr | forc_conv_thr | disk_io | pseudo_dir | tefield | dipfield | lelfield | nberrycyc | lorbm | lberry | gdir | nppstr | lfcpopt | gate +calculation | title | verbosity | restart_mode | wf_collect | nstep | iprint | tstress | tprnfor | dt | outdir | wfcdir | prefix | lkpoint_dir | max_seconds | etot_conv_thr | forc_conv_thr | disk_io | pseudo_dir | tefield | dipfield | lelfield | nberrycyc | lorbm | lberry | gdir | nppstr | lfcpopt | gate
-

&SYSTEM

+

&SYSTEM

-ibrav | celldm | A | B | C | cosAB | cosAC | cosBC | nat | ntyp | nbnd | tot_charge | starting_charge | tot_magnetization | starting_magnetization | ecutwfc | ecutrho | ecutfock | nr1 | nr2 | nr3 | nr1s | nr2s | nr3s | nosym | nosym_evc | noinv | no_t_rev | force_symmorphic | use_all_frac | occupations | one_atom_occupations | starting_spin_angle | degauss | smearing | nspin | noncolin | ecfixed | qcutz | q2sigma | input_dft | ace | exx_fraction | screening_parameter | exxdiv_treatment | x_gamma_extrapolation | ecutvcut | nqx1 | nqx2 | nqx3 | localization_thr | lda_plus_u | lda_plus_u_kind | Hubbard_U | Hubbard_J0 | Hubbard_V | Hubbard_alpha | Hubbard_beta | Hubbard_J | starting_ns_eigenvalue | U_projection_type | Hubbard_parameters | ensemble_energies | edir | emaxpos | eopreg | eamp | angle1 | angle2 | lforcet | constrained_magnetization | fixed_magnetization | lambda | report | lspinorb | assume_isolated | esm_bc | esm_w | esm_efield | esm_nfit | fcp_mu | vdw_corr | london | london_s6 | london_c6 | london_rvdw | london_rcut | dftd3_version | dftd3_threebody | ts_vdw_econv_thr | ts_vdw_isolated | xdm | xdm_a1 | xdm_a2 | space_group | uniqueb | origin_choice | rhombohedral | zgate | relaxz | block | block_1 | block_2 | block_height +ibrav | celldm | A | B | C | cosAB | cosAC | cosBC | nat | ntyp | nbnd | tot_charge | starting_charge | tot_magnetization | starting_magnetization | ecutwfc | ecutrho | ecutfock | nr1 | nr2 | nr3 | nr1s | nr2s | nr3s | nosym | nosym_evc | noinv | no_t_rev | force_symmorphic | use_all_frac | occupations | one_atom_occupations | starting_spin_angle | degauss | smearing | nspin | noncolin | ecfixed | qcutz | q2sigma | input_dft | ace | exx_fraction | screening_parameter | exxdiv_treatment | x_gamma_extrapolation | ecutvcut | nqx1 | nqx2 | nqx3 | localization_thr | lda_plus_u | lda_plus_u_kind | Hubbard_U | Hubbard_J0 | Hubbard_V | Hubbard_alpha | Hubbard_beta | Hubbard_J | starting_ns_eigenvalue | U_projection_type | Hubbard_parameters | ensemble_energies | edir | emaxpos | eopreg | eamp | angle1 | angle2 | lforcet | constrained_magnetization | fixed_magnetization | lambda | report | lspinorb | assume_isolated | esm_bc | esm_w | esm_efield | esm_nfit | fcp_mu | vdw_corr | london | london_s6 | london_c6 | london_rvdw | london_rcut | dftd3_version | dftd3_threebody | ts_vdw_econv_thr | ts_vdw_isolated | xdm | xdm_a1 | xdm_a2 | space_group | uniqueb | origin_choice | rhombohedral | zgate | relaxz | block | block_1 | block_2 | block_height
-

&ELECTRONS

+

&ELECTRONS

-electron_maxstep | scf_must_converge | conv_thr | adaptive_thr | conv_thr_init | conv_thr_multi | mixing_mode | mixing_beta | mixing_ndim | mixing_fixed_ns | diagonalization | diago_thr_init | diago_cg_maxiter | diago_david_ndim | diago_full_acc | efield | efield_cart | efield_phase | startingpot | startingwfc | tqr | real_space +electron_maxstep | scf_must_converge | conv_thr | adaptive_thr | conv_thr_init | conv_thr_multi | mixing_mode | mixing_beta | mixing_ndim | mixing_fixed_ns | diagonalization | diago_thr_init | diago_cg_maxiter | diago_david_ndim | diago_full_acc | efield | efield_cart | efield_phase | startingpot | startingwfc | tqr | real_space
-

&IONS

+

&IONS

-ion_positions | ion_velocities | ion_dynamics | pot_extrapolation | wfc_extrapolation | remove_rigid_rot | ion_temperature | tempw | tolp | delta_t | nraise | refold_pos | upscale | bfgs_ndim | trust_radius_max | trust_radius_min | trust_radius_ini | w_1 | w_2 +ion_positions | ion_velocities | ion_dynamics | pot_extrapolation | wfc_extrapolation | remove_rigid_rot | ion_temperature | tempw | tolp | delta_t | nraise | refold_pos | upscale | bfgs_ndim | trust_radius_max | trust_radius_min | trust_radius_ini | w_1 | w_2
-

&CELL

+

&CELL

-cell_dynamics | press | wmass | cell_factor | press_conv_thr | cell_dofree +cell_dynamics | press | wmass | cell_factor | press_conv_thr | cell_dofree
-

ATOMIC_SPECIES

+

ATOMIC_SPECIES

-X | Mass_X | PseudoPot_X +X | Mass_X | PseudoPot_X
-

ATOMIC_POSITIONS

+

ATOMIC_POSITIONS

-X | x | y | z | if_pos(1) | if_pos(2) | if_pos(3) +X | x | y | z | if_pos(1) | if_pos(2) | if_pos(3)
-

K_POINTS

+

K_POINTS

-nks | xk_x | xk_y | xk_z | wk | nk1 | nk2 | nk3 | sk1 | sk2 | sk3 +nks | xk_x | xk_y | xk_z | wk | nk1 | nk2 | nk3 | sk1 | sk2 | sk3
-

CELL_PARAMETERS

+

ADDITIONAL_K_POINTS

+

CELL_PARAMETERS

-v1 | v2 | v3 +v1 | v2 | v3
-

CONSTRAINTS

+

CONSTRAINTS

-nconstr | constr_tol | constr_type | constr(1) | constr(2) | constr(3) | constr(4) | constr_target +nconstr | constr_tol | constr_type | constr(1) | constr(2) | constr(3) | constr(4) | constr_target
-

OCCUPATIONS

+

OCCUPATIONS

-f_inp1 | f_inp2 +f_inp1 | f_inp2
-

ATOMIC_VELOCITIES

+

ATOMIC_VELOCITIES

-V | vx | vy | vz +V | vx | vy | vz
-

ATOMIC_FORCES

+

ATOMIC_FORCES

-X | fx | fy | fz +X | fx | fy | fz
-

INTRODUCTION

+

INTRODUCTION

 Input data format: { } = optional, [ ] = it depends, | = or
 
@@ -193,13 +194,16 @@ if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
    label_1 Fx(1) Fy(1) Fz(1)
    .....
    label_n Fx(n) Fy(n) Fz(n) ]
+
+[ ADDITIONAL_K_POINTS
+     see: K_POINTS ]
- +

Namelist: &CONTROL

- +
@@ -254,7 +258,7 @@ A string describing the task to be performed. Options are:
calculation CHARACTER
- +
@@ -269,7 +273,7 @@ reprinted on output.
title CHARACTER
- +
@@ -300,7 +304,7 @@ Currently two verbosity levels are implemented:
verbosity CHARACTER
- +
@@ -328,14 +332,14 @@ an interrupted calculation. Do not use to start a new one, or to perform a non-scf calculations. Works only if the calculation was cleanly stopped using variable max_seconds, or by user request with an "exit file" (i.e.: create a file "prefix".EXIT, in directory -"outdir"; see variables prefix, outdir). Overrides startingwfc -and startingpot. +"outdir"; see variables prefix, outdir). The default for +startingwfc and startingpot is set to 'file'.
restart_mode CHARACTER
- +
@@ -351,7 +355,7 @@ This flag controls the way wavefunctions are stored to disk : .TRUE. collect wavefunctions from all processors, store them into the output data directory "outdir"/"prefix".save The resulting format is portable to a different number - of processor, or different kind of parallelization + of processors, or different kind of parallelization .FALSE. OBSOLETE - NO LONGER IMPLEMENTED do not collect wavefunctions, leave them in temporary @@ -363,7 +367,7 @@ Note that this flag has no effect on reading, only on writing.
wf_collect LOGICAL
- +
@@ -383,7 +387,7 @@ to check for input correctness and to have the summary printed.
nstep INTEGER
- +
@@ -398,7 +402,7 @@ band energies are written every iprint iterations
iprint INTEGER
- +
@@ -414,7 +418,7 @@ calculate stress. It is set to .TRUE. automatically if
tstress LOGICAL
- +
@@ -425,7 +429,7 @@ calculate forces. It is set to .TRUE. automatically if
tprnfor LOGICAL
- +
@@ -442,7 +446,7 @@ time step for molecular dynamics, in Rydberg atomic units
dt REAL
- +
@@ -460,7 +464,7 @@ see also wfcdir
outdir CHARACTER
- +
@@ -482,7 +486,7 @@ may need to copy files to outdir. Works only for pw.x.
wfcdir CHARACTER
- +
@@ -498,7 +502,7 @@ prefix.wfc, prefix.rho, etc.
prefix CHARACTER
- +
@@ -516,7 +520,7 @@ doesn't work together with wf_collect
lkpoint_dir LOGICAL
- +
@@ -534,7 +538,7 @@ fit into your batch queues.
max_seconds REAL
- +
@@ -554,7 +558,7 @@ See also forc_conv_thr - both criteria must be sati
etot_conv_thr REAL
- +
@@ -572,7 +576,7 @@ See also etot_conv_thr - both criteria must be sati
forc_conv_thr REAL
- +
@@ -639,7 +643,7 @@ but you cannot restart in disk_io=='nowf' or 'none'
disk_io CHARACTER
- +
@@ -656,7 +660,7 @@ directory containing pseudopotential files
pseudo_dir CHARACTER
- +
@@ -674,7 +678,7 @@ the added potential.
tefield LOGICAL
- +
@@ -694,7 +698,7 @@ with the discontinuity FALLING IN THE EMPTY SPACE.
dipfield LOGICAL
- +
@@ -711,7 +715,7 @@ This is different from tefield == .true. !
lelfield LOGICAL
- +
@@ -729,7 +733,7 @@ external iteration on the charge density
nberrycyc INTEGER
- +
@@ -751,7 +755,7 @@ Works ONLY with norm-conserving pseudopotentials.
lorbm LOGICAL
- +
@@ -767,7 +771,7 @@ See the header of PW/src/bp_c_phase.f90 for documentation.
lberry LOGICAL
- +
@@ -781,7 +785,7 @@ For calculations with finite electric fields
gdir INTEGER
- +
@@ -794,7 +798,7 @@ The same for calculation with finite electric fields
nppstr INTEGER
- +
@@ -822,7 +826,7 @@ NB:
lfcpopt LOGICAL
- +
@@ -856,11 +860,11 @@ Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
gate LOGICAL
- +

Namelist: &SYSTEM

- +
@@ -1003,7 +1007,7 @@ ibrav structure celldm(2)-celldm(6)
ibrav INTEGER

Either:

- +
@@ -1027,7 +1031,7 @@ cell vectors are read from card CELL_PARAMETERS
celldm(i), i=1,6 REAL
+A, B, C, cosAB, cosAC, cosBC @@ -1054,7 +1058,7 @@ cell vectors are read from card CELL_PARAMETERS.
-A, B, C, cosAB, cosAC, cosBC REAL
- +
@@ -1070,7 +1074,7 @@ space_group is set, in which case, INEQUIVALENT atoms)
nat INTEGER
- +
@@ -1085,7 +1089,7 @@ number of types of atoms in the unit cell
ntyp INTEGER
- +
@@ -1105,7 +1109,7 @@ k-point, not the number of bands per k-point, is doubled
nbnd INTEGER
- +
@@ -1126,7 +1130,7 @@ inserted to remove divergences if the cell is not neutral.
tot_charge REAL
- +
@@ -1142,7 +1146,7 @@ to create starting potential with startingpot = 'atom
starting_charge(i), i=1,ntyp REAL
- +
@@ -1161,38 +1165,43 @@ the self-consistent cycle.
tot_magnetization REAL
- +
+ + + +
starting_magnetization(i), i=1,ntyp REAL
Default: 0 + 
 Starting spin polarization on atomic type 'i' in a spin
-polarized calculation. Values range between -1 (all spins
-down for the valence electrons of atom type 'i') to 1
-(all spins up). Breaks the symmetry and provides a starting
-point for self-consistency. The default value is zero, BUT a
-value MUST be specified for AT LEAST one atomic type in spin
-polarized calculations, unless you constrain the magnetization
-(see tot_magnetization and constrained_magnetization).
-Note that if you start from zero initial magnetization, you
-will invariably end up in a nonmagnetic (zero magnetization)
-state. If you want to start from an antiferromagnetic state,
-you may need to define two different atomic species
-corresponding to sublattices of the same atomic type.
-starting_magnetization is ignored if you are performing a
-non-scf calculation, if you are restarting from a previous
-run, or restarting from an interrupted run.
-If you fix the magnetization with tot_magnetization,
-you should not specify starting_magnetization.
-In the spin-orbit case starting with zero
+polarized (LSDA or noncollinear/spin-orbit) calculation.
+Allowed values range between -1 (all spins down for the
+valence electrons of atom type 'i') to 1 (all spins up).
+If you expect a nonzero magnetization in your ground state,
+you MUST either specify a nonzero value for at least one
+atomic type, or constrain the magnetization using variable
+tot_magnetization for LSDA, constrained_magnetization
+for noncollinear/spin-orbit calculations. If you don't,
+you will get a nonmagnetic (zero magnetization) state.
+In order to perform LSDA calculations for an antiferromagnetic
+state, define two different atomic species corresponding to
+sublattices of the same atomic type.
+NOTE 1: starting_magnetization is ignored in most BUT NOT ALL
+cases in non-scf calculations: it is safe to keep the same
+values for the scf and subsequent non-scf calculation.
+NOTE 2: If you fix the magnetization with
+tot_magnetization, do not specify starting_magnetization.
+NOTE 3: In the noncollinear/spin-orbit case, starting with zero
 starting_magnetization on all atoms imposes time reversal
-symmetry. The magnetization is never calculated and
-kept zero (the internal variable domag is .FALSE.).
+symmetry. The magnetization is never calculated and is
+set to zero (the internal variable domag is set to .FALSE.).
- +
@@ -1207,7 +1216,7 @@ kinetic energy cutoff (Ry) for wavefunctions
ecutwfc REAL
- +
@@ -1233,7 +1242,7 @@ to be accurately converged.
ecutrho REAL
- +
@@ -1258,7 +1267,7 @@ to instabilities.
ecutfock REAL
+nr1, nr2, nr3
-nr1, nr2, nr3 INTEGER 
@@ -1274,7 +1283,7 @@ be used.
       
+nr1s, nr2s, nr3s

 

 
-nr1s, nr2s, nr3s
 INTEGER
 

 
@@ -1286,7 +1295,7 @@ be used.
          

 

 
-      
+      

@@ -1318,7 +1327,7 @@ and what you get. May be useful in the following cases:
          

 

 nosym
 LOGICAL

 

 
-      
+      

@@ -1344,7 +1353,7 @@ in all cases to have the full symmetry of the Bravais lattice
          

 

 nosym_evc
 LOGICAL

 

 
-      
+      

@@ -1360,7 +1369,7 @@ if (.TRUE.) disable the usage of k => -k symmetry
          

 

 noinv
 LOGICAL

 

 
-      
+      

@@ -1376,7 +1385,7 @@ that consist in a rotation + time reversal.
          

 

 no_t_rev
 LOGICAL

 

 
-      
+      

@@ -1392,7 +1401,7 @@ symmetry operations having an associated fractionary translation
          

 

 force_symmorphic
 LOGICAL

 

 
-      
+      

@@ -1416,7 +1425,7 @@ operations only if the real-space FFT grids are commensurate.
          

 

 use_all_frac
 LOGICAL

 

 
-      
+      

@@ -1478,7 +1487,7 @@ with the value of tot_charge.
 

 

 occupations
 CHARACTER

 

 
-      
+      

@@ -1520,7 +1529,7 @@ can be forced to be spin-angle functions by setting
          

 

 one_atom_occupations
 LOGICAL

 

 
-      
+      

@@ -1547,7 +1556,7 @@ When lspinorb is .FALSE. this flag is not used.
          

 

 starting_spin_angle
 LOGICAL

 

 
-      
+      

@@ -1563,7 +1572,7 @@ integration in metals.
          

 

 degauss
 REAL

 

 
-      
+      

@@ -1606,7 +1615,7 @@ smearing with Fermi-Dirac function
 

 

 smearing
 CHARACTER

 

 
-      
+      

@@ -1629,7 +1638,7 @@ nspin = 4 :  spin-polarized calculation, noncollinear
          

 

 nspin
 INTEGER

 

 
-      
+      

@@ -1644,7 +1653,7 @@ if .true. the program will perform a noncollinear calculation.
          

 

 noncolin
 LOGICAL

 

 
-      
+      

@@ -1660,7 +1669,7 @@ if .true. the program will perform a noncollinear calculation.
 

 

 ecfixed
 REAL

 

 
-      
+      

@@ -1676,7 +1685,7 @@ if .true. the program will perform a noncollinear calculation.
 

 

 qcutz
 REAL

 

 
-      
+      

@@ -1699,7 +1708,7 @@ See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
          

 

 q2sigma
 REAL

 

 
-      
+      

@@ -1717,7 +1726,7 @@ Use with care and if you know what you are doing!
          

 

 input_dft
 CHARACTER

 

 
-      
+      

@@ -1735,7 +1744,7 @@ Set to false to use standard Exchange (much slower)
          

 

 ace
 LOGICAL

 

 
-      
+      

@@ -1752,7 +1761,7 @@ the exx_fraction default value is 0.20.
          

 

 exx_fraction
 REAL

 

 
-      
+      

@@ -1770,7 +1779,7 @@ J. Chem. Phys. 124, 219906 (2006), 

 

 screening_parameter
 REAL

 

 
-      
+      

@@ -1808,7 +1817,7 @@ for treating the Coulomb potential divergencies at small q vectors.
 

 

 exxdiv_treatment
 CHARACTER

 

 
-      
+      

@@ -1825,7 +1834,7 @@ Set this to .false. for GAU-PBE.
          

 

 x_gamma_extrapolation
 LOGICAL

 

 
-      
+      

@@ -1848,7 +1857,7 @@ divergencies at small q vectors.
       

 

 ecutvcut
 REAL

+nqx1, nqx2, nqx3

 

 
-nqx1, nqx2, nqx3
 INTEGER
 

 
@@ -1861,7 +1870,7 @@ In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
          

 

 
-      
+      

@@ -1880,7 +1889,7 @@ evaluation
          

 

 localization_thr
 REAL

 

 
-      
+      

@@ -1900,17 +1909,19 @@ is not configured there.
          

 

 lda_plus_u
 LOGICAL
 

 
-Specify lda_plus_u = .TRUE. to enable DFT+U calculations
+Specify lda_plus_u = .TRUE. to enable DFT+U, DFT+U+V, or
+DFT+U+J calculations.
 See: Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
      Anisimov et al., PRB 48, 16929 (1993);
      Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994).
-You must specify, for each species with a U term, the value of
-U and (optionally) alpha, J of the Hubbard model (all in eV):
-see lda_plus_u_kind, Hubbard_U, Hubbard_alpha, Hubbard_J
+You must specify, for each Hubbard atom, the value of
+U and (optionally) V, J, alpha of the Hubbard model (all in eV):
+see lda_plus_u_kind, Hubbard_U, Hubbard_V,
+Hubbard_J, Hubbard_alpha
          

 

 
-      
+      

@@ -1934,7 +1945,7 @@ Specifies the type of calculation:
          

 

 lda_plus_u_kind
 INTEGER

 

 
-      
+      

@@ -1949,7 +1960,7 @@ Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
          

 

 Hubbard_U(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -1965,7 +1976,7 @@ see P
          

 

 Hubbard_J0(i), i=1,ntype
 REAL

 

 
-      
+      

@@ -1997,7 +2008,7 @@ Hubbard channel (e.g. p electrons in transition metals).
          

 

 Hubbard_V(na,nb,k), (na,nb,k) = (1,1,1) ... (natx,27*natx,4)
                     

 

 
-      
+      

@@ -2009,13 +2020,17 @@ Hubbard channel (e.g. p electrons in transition metals).
 

 

 Hubbard_alpha(i), i=1,ntyp
 REAL

 
 Hubbard_alpha(i) is the perturbation (on atom i, in eV)
-used to compute U with the linear-response method of
+used to compute U (and V) with the linear-response method of
 Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
-(only for lda_plus_u_kind=0)
+(only for lda_plus_u_kind=0 and 2).
+Note: Hubbard U and V can be computed using the HP code
+which is based on density-functional perturbation theory,
+and it gives exactly the same result as the method of
+Cococcioni and de Gironcoli.
          

 

 
-      
+      

@@ -2029,12 +2044,12 @@ Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
-(only for lda_plus_u_kind=0). See also
+(only for lda_plus_u_kind=0 and 2). See also
 PRB 84, 115108 (2011).
          

 

 Hubbard_beta(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -2057,7 +2072,7 @@ calculated from J using atomic ratios.
          

 

 Hubbard_J(i,ityp), (i,ityp) = (1,1) ... (3,ntyp)
                     

 

 
-      
+      

@@ -2072,7 +2087,7 @@ calculated from J using atomic ratios.
 In the first iteration of an DFT+U run it overwrites
 the m-th eigenvalue of the ns occupation matrix for the
 ispin component of atomic species ityp.
-For the noncolin case the ispin index runs up to npol.
+For the noncollinear case, the ispin index runs up to npol=2
 The value lmax  is given by the maximum angular momentum
 number to which the Hubbard U is applied.
 Leave unchanged eigenvalues that are not set.
@@ -2081,7 +2096,7 @@ when the default choice takes another path.
          

 

 starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,ntyp)
                     

 

 
-      
+      

@@ -2146,7 +2161,7 @@ NB: forces and stress currently implemented only for the
 

 

 U_projection_type
 CHARACTER

 

 
-      
+      

@@ -2180,7 +2195,7 @@ can be used only when lda_plus_u_kind = 2.
 

 

 Hubbard_parameters
 CHARACTER

 

 
-      
+      

@@ -2206,7 +2221,7 @@ input_dft must be set to a BEEF-type functional
          

 

 ensemble_energies
 LOGICAL

 

 
-      
+      

@@ -2219,7 +2234,7 @@ potential is constant in planes defined by FFT grid points;
          

 

 edir
 INTEGER

 

 
-      
+      

@@ -2236,7 +2251,7 @@ Used only if tefield is .TRUE.
          

 

 emaxpos
 REAL

 

 
-      
+      

@@ -2252,7 +2267,7 @@ Zone in the unit cell where the saw-like potential decreases.
          

 

 eopreg
 REAL

 

 
-      
+      

@@ -2274,7 +2289,7 @@ unphysical forces will result.
          

 

 eamp
 REAL

 

 
-      
+      

@@ -2286,7 +2301,7 @@ only; index i runs over the atom types.
          

 

 angle1(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -2298,7 +2313,7 @@ For noncollinear calculations only.
          

 

 angle2(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -2311,7 +2326,7 @@ file from a collinear lsda calculation assumes previous density points in
          

 

 lforcet
 LOGICAL

 

 
-      
+      

@@ -2362,8 +2377,8 @@ LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2
 where i runs over the cartesian components (or just z
 in the collinear case) and itype over the types (1-ntype).
 mcons(:,:) array is defined from starting_magnetization,
-(and angle1, angle2 in the non-collinear case). lambda is
-a real number
+(also from angle1, angle2 in the noncollinear case).
+lambda is a real number
             

@@ -2396,7 +2411,7 @@ configurations or use the nosym flag (only as a last remedy)
 

 

 constrained_magnetization
 CHARACTER
 
 

 

 
-      
+      

@@ -2416,7 +2431,7 @@ fixed when constrained_magnetization=='
          

 

 fixed_magnetization(i), i=1,3
 REAL

 

 
-      
+      

@@ -2437,7 +2452,7 @@ N.B.: if the scf calculation does not converge, try to reduce lambda
          

 

 lambda
 REAL

 

 
-      
+      

@@ -2455,7 +2470,7 @@ report = N: as -1, plus every N scf iterations
          

 

 report
 INTEGER

 

 
-      
+      

@@ -2466,7 +2481,7 @@ spin-orbit.
          

 

 lspinorb
 LOGICAL

 

 
-      
+      

@@ -2585,7 +2600,7 @@ NB:
 

 

 assume_isolated
 CHARACTER

 

 
-      
+      

@@ -2631,7 +2646,7 @@ See also esm_efield.
 

 

 esm_bc
 CHARACTER

 

 
-      
+      

@@ -2653,7 +2668,7 @@ z = +/- [L_z/2 + esm_w] ).
          

 

 esm_w
 REAL

 

 
-      
+      

@@ -2674,7 +2689,7 @@ between semi-infinite ESM electrodes.
          

 

 esm_efield
 REAL

 

 
-      
+      

@@ -2694,7 +2709,7 @@ for the polynomial fit along the cell edge.
          

 

 esm_nfit
 INTEGER

 

 
-      
+      

@@ -2714,7 +2729,7 @@ with appropriate total charge of the system by giving 'tot_charge'.
          

 

 fcp_mu
 REAL

 

 
-      
+      

@@ -2774,7 +2789,7 @@ A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
 

 

 vdw_corr
 CHARACTER

 

 
-      
+      

@@ -2792,7 +2807,7 @@ OBSOLESCENT, same as vdw_corr='DFT-D'
 

 

 london
 LOGICAL

 

 
-      
+      

@@ -2807,7 +2822,7 @@ global scaling parameter for DFT-D. Default is good for PBE.
          

 

 london_s6
 REAL

 

 
-      
+      

@@ -2825,7 +2840,7 @@ atomic C6 coefficient of each atom type
          

 

 london_c6(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -2843,7 +2858,7 @@ atomic vdw radii of each atom type
          

 

 london_rvdw(i), i=1,ntyp
 REAL

 

 
-      
+      

@@ -2858,7 +2873,7 @@ cutoff radius (a.u.) for dispersion interactions
          

 

 london_rcut
 REAL

 

 
-      
+      

@@ -2908,7 +2923,7 @@ NOTE: not all functionals are parametrized.
 

 

 dftd3_version
 integer

 

 
-      
+      

@@ -2925,7 +2940,7 @@ If dftd3_version=2, three-body contribution is always disabled.
          

 

 dftd3_threebody
 LOGICAL

 

 
-      
+      

@@ -2941,7 +2956,7 @@ is a safe choice, likely too safe, but you do not gain much in increasing it
          

 

 ts_vdw_econv_thr
 REAL

 

 
-      
+      

@@ -2957,7 +2972,7 @@ for an isolated (non-periodic) system.
          

 

 ts_vdw_isolated
 LOGICAL

 

 
-      
+      

@@ -2975,7 +2990,7 @@ OBSOLESCENT, same as vdw_corr='xdm'
 

 

 xdm
 LOGICAL

 

 
-      
+      

@@ -2995,7 +3010,7 @@ in this list, the coefficients are given in:
          

 

 xdm_a1
 REAL

 

 
-      
+      

@@ -3015,7 +3030,7 @@ in this list, the coefficients are given in:
          

 

 xdm_a2
 REAL

 

 
-      
+      

@@ -3036,7 +3051,7 @@ are of type crystal_sg. See also uniqueb,
          

 

 space_group
 INTEGER

 

 
-      
+      

@@ -3050,12 +3065,12 @@ are of type crystal_sg. See also uniqueb,
 Used only for monoclinic lattices. If .TRUE. the b
 unique ibrav (-12 or -13) are used, and symmetry
 equivalent positions are chosen assuming that the
-two fold axis or the mirror normal is parallel to the
+twofold axis or the mirror normal is parallel to the
 b axis. If .FALSE. it is parallel to the c axis.
          

 

 uniqueb
 LOGICAL

 

 
-      
+      

@@ -3073,7 +3088,7 @@ second origin.
          

 

 origin_choice
 INTEGER

 

 
-      
+      

@@ -3096,7 +3111,7 @@ to the rhombohedral axes and ibrav=5 is used in both cases.
       

 

 rhombohedral
 LOGICAL

          
 variables used only if gate = .TRUE.
          

-         
+         

@@ -3116,7 +3131,7 @@ T. Brumme, M. Calandra, F. Mauri; [Back to Top]
-         

 

 zgate
 REAL

+         

@@ -3136,7 +3151,7 @@ correction (dipfield=.TRUE.).
             

 

 relaxz
 LOGICAL

 

 
-         
+         

@@ -3158,7 +3173,7 @@ decrease of the potential barrier.
             

 

 block
 LOGICAL

 

 
-         
+         

@@ -3175,7 +3190,7 @@ unit cell size along z,block_1 in ]0,1[
             

 

 block_1
 REAL 

 

 
-         
+         

@@ -3192,7 +3207,7 @@ unit cell size along z,block_2 in ]0,1[
             

 

 block_2
 REAL 

 

 
-         
+         

@@ -3211,11 +3226,11 @@ Height of the potential barrier in Rydberg.
       

 

 block_height
 REAL
- +

Namelist: &ELECTRONS

- +
@@ -3230,7 +3245,7 @@ maximum number of iterations in a scf step
electron_maxstep INTEGER
- +
@@ -3246,7 +3261,7 @@ when electron_maxstep is reached. Use with care.
scf_must_converge LOGICAL
- +
@@ -3267,7 +3282,7 @@ iterative diagonalizazion: see diago_thr_init
conv_thr REAL
- +
@@ -3283,7 +3298,7 @@ the inner scf loops when using EXX.
adaptive_thr LOGICAL
- +
@@ -3299,7 +3314,7 @@ used for the first scf cycle.
conv_thr_init REAL
- +
@@ -3316,7 +3331,7 @@ max( conv_thr, conv_thr_multi<
conv_thr_multi REAL
- +
@@ -3351,7 +3366,7 @@ as above, with local-density-dependent TF screening
mixing_mode CHARACTER
- +
@@ -3366,7 +3381,7 @@ mixing factor for self-consistency
mixing_beta REAL
- +
@@ -3382,7 +3397,7 @@ If you are tight with memory, you may reduce it to 4 or so.
mixing_ndim INTEGER
- +
@@ -3398,7 +3413,7 @@ atomic density appearing in the Hubbard term ).
mixing_fixed_ns INTEGER
- +
@@ -3441,7 +3456,7 @@ ParO iterative diagonalization
diagonalization CHARACTER
- +
@@ -3460,7 +3475,7 @@ For non-scf calculations: default is (conv_thr/N elec)/1
diago_thr_init REAL
- +
@@ -3470,7 +3485,7 @@ For conjugate gradient diagonalization: max number of iterations
diago_cg_maxiter INTEGER
- +
@@ -3492,7 +3507,7 @@ compared to the time spent in h_psi
diago_david_ndim INTEGER
- +
@@ -3510,7 +3525,7 @@ total energy, forces, and other ground-state properties).
diago_full_acc LOGICAL
- +
@@ -3527,7 +3542,7 @@ and if k-points (K_POINTS card) are not automatic.
efield REAL
- +
@@ -3544,7 +3559,7 @@ k-points (K_POINTS card) are automatic.
efield_cart(i), i=1,3 REAL
- +
@@ -3580,7 +3595,7 @@ none of the above points
efield_phase CHARACTER
- +
@@ -3607,7 +3622,7 @@ and the only sensible possibility.
startingpot CHARACTER
- +
@@ -3657,7 +3672,7 @@ directory specified by variables prefix and [Back to Top] -
startingwfc CHARACTER
+
@@ -3675,7 +3690,7 @@ G-space algorithm. Use with care and after testing!
tqr LOGICAL
- +
@@ -3696,7 +3711,7 @@ translational invariance. Use with care and after testing!
real_space LOGICAL
- +

Namelist: &IONS

@@ -3704,7 +3719,7 @@ translational invariance. Use with care and after testing! REQUIRED if calculation == 'relax', 'md', 'vc-relax', or 'vc-md' OPTIONAL for calculation == 'scf' (only ion_positions is used)

- +
@@ -3734,7 +3749,7 @@ read atomic positions from standard input, even if restarting.
ion_positions CHARACTER
- +
@@ -3768,7 +3783,7 @@ velocities read from standard input - see card
ion_velocities CHARACTER
- +
@@ -3853,7 +3868,7 @@ Newton's equation
ion_dynamics CHARACTER
- +
@@ -3899,7 +3914,7 @@ only for molecular dynamics calculations
pot_extrapolation CHARACTER
- +
@@ -3937,7 +3952,7 @@ only for molecular dynamics calculations
wfc_extrapolation CHARACTER
- +
@@ -3968,7 +3983,7 @@ but the relaxation itself should be faster.

variables used for molecular dynamics

-
remove_rigid_rot LOGICAL
+
@@ -4052,7 +4067,7 @@ and leave uncontrolled further on
ion_temperature CHARACTER
- +
@@ -4068,7 +4083,7 @@ target temperature for most thermostats.
tempw REAL
- +
@@ -4084,7 +4099,7 @@ the run-averaged and target temperature differ more than tolp.
tolp REAL
- +
@@ -4114,7 +4129,7 @@ equipartition between all quadratic degrees of freedom).
delta_t REAL
- +
@@ -4151,7 +4166,7 @@ if ion_temperature == 'svr' :
nraise INTEGER
- +
@@ -4173,7 +4188,7 @@ the supercell.

keywords used only in BFGS calculations

-
refold_pos LOGICAL
+
@@ -4191,7 +4206,7 @@ but conv_thr will not be reduced to less that [Back to Top] -
upscale REAL
+
@@ -4211,7 +4226,7 @@ used.
bfgs_ndim INTEGER
- +
@@ -4227,7 +4242,7 @@ Maximum ionic displacement in the structural relaxation.
trust_radius_max REAL
- +
@@ -4244,7 +4259,7 @@ BFGS is reset when trust_radius < [Back to Top] -
trust_radius_min REAL
+
@@ -4260,7 +4275,7 @@ Initial ionic displacement in the structural relaxation.
trust_radius_ini REAL
- +
@@ -4276,7 +4291,7 @@ Initial ionic displacement in the structural relaxation.
w_1 REAL
- +
@@ -4295,14 +4310,14 @@ Parameters used in line search based on the Wolfe conditions.
w_2 REAL
- +

Namelist: &CELL

input this namelist only if calculation == 'vc-relax' or 'vc-md'

- +
@@ -4367,7 +4382,7 @@ BFGS quasi-newton algorithm (default)
cell_dynamics CHARACTER
- +
@@ -4382,7 +4397,7 @@ Target pressure [KBar] in a variable-cell md or relaxation run.
press REAL
- +
@@ -4400,7 +4415,7 @@ Fictitious cell mass [amu] for variable-cell simulations
wmass REAL
- +
@@ -4417,7 +4432,7 @@ cell during a simulation.
cell_factor REAL
- +
@@ -4434,7 +4449,7 @@ relaxation ('vc-relax' : note that the other convergence
press_conv_thr REAL
- +
@@ -4538,7 +4553,7 @@ BEWARE: if axis are not orthogonal, some of these options do not
cell_dofree CHARACTER
- +

Card: ATOMIC_SPECIES

@@ -4546,22 +4561,22 @@ BEWARE: if axis are not orthogonal, some of these options do not

Syntax:

ATOMIC_SPECIES
-
+
- - - + + + - - - + + + - - - + + +
 X(1)  Mass_X(1)  PseudoPot_X(1)  X(1)  Mass_X(1)  PseudoPot_X(1) 
 X(2)  Mass_X(2)  PseudoPot_X(2)  X(2)  Mass_X(2)  PseudoPot_X(2) 
 . . .
 X(ntyp)  Mass_X(ntyp)  PseudoPot_X(ntyp)  X(ntyp)  Mass_X(ntyp)  PseudoPot_X(ntyp) 
@@ -4572,7 +4587,7 @@ BEWARE: if axis are not orthogonal, some of these options do not
- +
XX CHARACTER 
@@ -4586,7 +4601,7 @@ max total length cannot exceed 3 characters)
 
 
-
+

 
Mass_XMass_X
 REAL
 

 
@@ -4601,7 +4616,7 @@ these values unless other values are provided)
 
 
-
+

 
PseudoPot_XPseudoPot_X
 CHARACTER
 

 
@@ -4621,7 +4636,7 @@ none of the above  old PWscf norm-conserving format
 

 

 

-   
+   

 
 
 	    Card: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } 

 

@@ -4637,39 +4652,39 @@ previous scf calculation will be used instead !!!
 

 ATOMIC_POSITIONS {  alat | bohr | angstrom | crystal | crystal_sg
           } 

-

+

-
-
-
-
+
+
+
+
-
-
-
+
+
+
-
-
-
-
+
+
+
+
-
-
-
+
+
+
-
-
-
-
+
+
+
+
-
-
-
+
+
+

 
 X(1)  x(1)  y(1)  z(1)  X(1)  x(1)  y(1)  z(1) 
  {  if_pos(1)(1)  if_pos(2)(1)  if_pos(3)(1)  if_pos(1)(1)  if_pos(2)(1)  if_pos(3)(1) 
  } 
 

 
 X(2)  x(2)  y(2)  z(2)  X(2)  x(2)  y(2)  z(2) 
  {  if_pos(1)(2)  if_pos(2)(2)  if_pos(3)(2)  if_pos(1)(2)  if_pos(2)(2)  if_pos(3)(2) 
  } 
 

 
 . . .

 
 X(nat)  x(nat)  y(nat)  z(nat)  X(nat)  x(nat)  y(nat)  z(nat) 
  {  if_pos(1)(nat)  if_pos(2)(nat)  if_pos(3)(nat)  if_pos(1)(nat)  if_pos(2)(nat)  if_pos(3)(nat) 
  } 
 

 

@@ -4680,7 +4695,7 @@ previous scf calculation will be used instead !!!
 

 
Description of items:

 

-
+

 

 Card's options:
 
@@ -4747,7 +4762,7 @@ rhombohedral.
 
 
-
+

 
XX
 CHARACTER
 

 
 label of the atom as specified in ATOMIC_SPECIES
@@ -4757,7 +4772,7 @@ rhombohedral.
 
@@ -4808,7 +4823,7 @@ NOTE: each atomic coordinate can also be specified as a simple algebraic express
 

 

 
-x, y, z
+x, y, z
 
 REAL
 

@@ -4832,7 +4847,7 @@ atoms.
 

 

 
-if_pos(1), if_pos(2), if_pos(3)
+if_pos(1), if_pos(2), if_pos(3)
 
 INTEGER
 

 

 

-   
+   

 
 
 	    Card: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } 

 

@@ -4841,25 +4856,25 @@ atoms.
             
Syntax:

 K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c 

-nks  

 

+nks  

-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+

 
 xk_x(1)  xk_y(1)  xk_z(1)  wk(1)  xk_x(1)  xk_y(1)  xk_z(1)  wk(1) 
 

 
 xk_x(2)  xk_y(2)  xk_z(2)  wk(2)  xk_x(2)  xk_y(2)  xk_z(2)  wk(2) 
 

 
 . . .

 
 xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks)  xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks) 
 

 

 
@@ -4869,7 +4884,7 @@ atoms.
             
Syntax:

 

 K_POINTS automatic

-nk1  nk2  nk3  sk1  sk2  sk3  

+nk1  nk2  nk3  sk1  sk2  sk3  

 

 

          

@@ -4883,7 +4898,7 @@ atoms.
 

 
Description of items:

 

-
+

 

 Card's options:
 
@@ -4978,7 +4993,7 @@ As tpiba_c, but k-points are in crystal coordinates.
 

 

 
-
+

@@ -4990,7 +5005,7 @@ As tpiba_c, but k-points are in crystal coordinates.
 

 

 nks
 INTEGER

@@ -5015,7 +5030,7 @@ for a band-structure plot), weights can be set to any value
 

 

 
-xk_x, xk_y, xk_z, wk
+xk_x, xk_y, xk_z, wk
 
 REAL
 

+nk1, nk2, nk3

 

 
-nk1, nk2, nk3
 INTEGER
 

 
@@ -5027,7 +5042,7 @@ These parameters specify the k-point grid
 
+sk1, sk2, sk3

 

 
-sk1, sk2, sk3
 INTEGER
 

 
@@ -5041,7 +5056,22 @@ half a grid step in the corresponding direction ).
 

 

 

-   
+   

+
+
+
 
+	    Card: ADDITIONAL_K_POINTS 

+

+Optional card. Adds a list of k-points with zero weight, after those used for the scf calculation.
+               When doing an EXX calculation and nq1x, nq2x or nq3x are different from one, also include the
+               required k+q points. The main use of this card is do band plots with EXX.
+      

+
Syntax:

+

+ADDITIONAL_K_POINTS 

+

+

+   

 
 
 	    Card: CELL_PARAMETERS { alat | bohr | angstrom } 

 

@@ -5053,26 +5083,26 @@ Optional card, needed only if ibrav == 0 is specified, igno
 

 CELL_PARAMETERS {  alat | bohr | angstrom
           } 

-

+

-
-
-
+
+
+
-
-
-
+
+
+
-
-
-
+
+
+

 

  v1(1)  v1(2)  v1(3)  v1(1)  v1(2)  v1(3) 
 
 

 

  v2(1)  v2(2)  v2(3)  v2(1)  v2(2)  v2(3) 
 
 

 

  v3(1)  v3(2)  v3(3)  v3(1)  v3(2)  v3(3) 
 
 

 

@@ -5082,7 +5112,7 @@ Optional card, needed only if ibrav == 0 is specified, igno
 

 
Description of items:

 

-
+

 

 Card's options:
 
@@ -5109,7 +5139,7 @@ If neither unit nor lattice parameter are specified,
 
@@ -5125,7 +5155,7 @@ Crystal lattice vectors (in cartesian axis):
 

 

 
-v1, v2, v3
+v1, v2, v3
 
 REAL
 

 

 

-   
+   

 
 
 	    Card: CONSTRAINTS 

 

@@ -5140,11 +5170,11 @@ When this card is present the SHAKE algorithm is automatically used.
 
Syntax:

 CONSTRAINTS 

-nconstr   { constr_tol   } 

 

+nconstr   { constr_tol   } 

-
-
-
+
+
+
@@ -5152,13 +5182,13 @@ When this card is present the SHAKE algorithm is automatically used.
 	   
-
+
-
-
-
+
+
+
@@ -5166,14 +5196,14 @@ When this card is present the SHAKE algorithm is automatically used.
 	   
-
+
-
-
-
+
+
+
@@ -5181,7 +5211,7 @@ When this card is present the SHAKE algorithm is automatically used.
 	   
-
+

 
 constr_type(1)  constr(1)(1)  constr(2)(1)  constr_type(1)  constr(1)(1)  constr(2)(1) 
  [ 
  constr(3)(1)
 	   
  ] 
  {  constr_target(1)  constr_target(1) 
  } 
 

 
 constr_type(2)  constr(1)(2)  constr(2)(2)  constr_type(2)  constr(1)(2)  constr(2)(2) 
  [ 
  constr(3)(2)
 	   
  ] 
  {  constr_target(2)  constr_target(2) 
  } 
 

 
 . . .

 
 constr_type(nconstr)  constr(1)(nconstr)  constr(2)(nconstr)  constr_type(nconstr)  constr(1)(nconstr)  constr(2)(nconstr) 
  [ 
  constr(3)(nconstr)
 	   
  ] 
  {  constr_target(nconstr)  constr_target(nconstr) 
  } 
 

 

@@ -5191,7 +5221,7 @@ When this card is present the SHAKE algorithm is automatically used.
 

 
Description of items:

 

-
+

@@ -5200,7 +5230,7 @@ When this card is present the SHAKE algorithm is automatically used.
                

 

 nconstr
 INTEGER

 

 
-
+

@@ -5211,7 +5241,7 @@ When this card is present the SHAKE algorithm is automatically used.
 

 

 constr_tol
 REAL
 

-
+

 
constr_typeconstr_type
 CHARACTER
 

 

@@ -5275,7 +5305,7 @@ G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
 
@@ -5311,7 +5341,7 @@ These variables have different meanings for different constraint types:
 

 

 
-constr(1), constr(2), constr(3), constr(4)
+constr(1), constr(2), constr(3), constr(4)
 
 
 

 

-
+

 
constr_targetconstr_target
 REAL
 

 
@@ -5324,7 +5354,7 @@ This variable is optional.
 

 

 

-   
+   

 
 
 	    Card: OCCUPATIONS 

 

@@ -5334,21 +5364,21 @@ This variable is optional.
 
Syntax:

 OCCUPATIONS 

-

 

+

-
-
+
+
-
+
-
-
+
+
-
+

 

  f_inp1(1)  f_inp1(2)  f_inp1(1)  f_inp1(2) 
  . . . f_inp1(nbnd)  f_inp1(nbnd) 
 
 

 

 [   f_inp2(1)  f_inp2(2)  f_inp2(1)  f_inp2(2) 
  . . . f_inp2(nbnd)  f_inp2(nbnd) 
   ]
 

 

@@ -5360,7 +5390,7 @@ This variable is optional.
 

 
-
+

 
f_inp1f_inp1
 REAL
 

 
@@ -5371,7 +5401,7 @@ For spin-polarized calculations, these are majority spin states.
 
 
-
+

 
f_inp2f_inp2
 REAL
 

 
@@ -5384,7 +5414,7 @@ To be specified only for spin-polarized calculations.
 

 

 

-   
+   

 
 
 	    Card: ATOMIC_VELOCITIES { a.u } 

 

@@ -5396,25 +5426,25 @@ Optional card, reads velocities from standard input
 

 ATOMIC_VELOCITIES {  a.u
           } 

-

+

-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+

 
 V(1)  vx(1)  vy(1)  vz(1)  V(1)  vx(1)  vy(1)  vz(1) 
 

 
 V(2)  vx(2)  vy(2)  vz(2)  V(2)  vx(2)  vy(2)  vz(2) 
 

 
 . . .

 
 V(nat)  vx(nat)  vy(nat)  vz(nat)  V(nat)  vx(nat)  vy(nat)  vz(nat) 
 

 

 
@@ -5425,7 +5455,7 @@ Optional card, reads velocities from standard input
 

 
-
+

 
VV
 CHARACTER
 

 
 label of the atom as specified in ATOMIC_SPECIES
@@ -5435,7 +5465,7 @@ Optional card, reads velocities from standard input
 
@@ -5447,7 +5477,7 @@ Optional card, reads velocities from standard input
 

 

 
-vx, vy, vz
+vx, vy, vz
 
 REAL
 

 

 

-   
+   

 
 
 	    Card: ATOMIC_FORCES 

 

@@ -5461,25 +5491,25 @@ BEWARE: if the sum of external forces is not zero, the center of mass of
 
Syntax:

 ATOMIC_FORCES 

-

 

+

-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+
-
-
-
-
+
+
+
+

 
 X(1)  fx(1)  fy(1)  fz(1)  X(1)  fx(1)  fy(1)  fz(1) 
 

 
 X(2)  fx(2)  fy(2)  fz(2)  X(2)  fx(2)  fy(2)  fz(2) 
 

 
 . . .

 
 X(nat)  fx(nat)  fy(nat)  fz(nat)  X(nat)  fx(nat)  fy(nat)  fz(nat) 
 

 

 
@@ -5490,7 +5520,7 @@ BEWARE: if the sum of external forces is not zero, the center of mass of
 

 
-
+

 
XX
 CHARACTER
 

 
 label of the atom as specified in ATOMIC_SPECIES
@@ -5500,7 +5530,7 @@ BEWARE: if the sum of external forces is not zero, the center of mass of
 
@@ -5516,7 +5546,7 @@ external force on atom X (cartesian components, Ry/a.u. units)
 

 

 
-fx, fy, fz
+fx, fy, fz
 
 REAL
 

 

 
-	  This file has been created by helpdoc utility on Sun Jul 19 17:15:18 CEST 2020.
+	  This file has been created by helpdoc utility on Tue Sep 29 12:44:54 CEST 2020.
 	
 
 
diff --git a/PW/Doc/INPUT_PW.txt b/PW/Doc/INPUT_PW.txt
index d78df5816..7cb9da732 100644
--- a/PW/Doc/INPUT_PW.txt
+++ b/PW/Doc/INPUT_PW.txt
@@ -88,6 +88,9 @@ if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
    .....
    label_n Fx(n) Fy(n) Fz(n) ]
 
+[ ADDITIONAL_K_POINTS
+     see: K_POINTS ]
+
 
 
 ========================================================================
@@ -151,8 +154,8 @@ NAMELIST: &CONTROL
                         perform a non-scf calculations.  Works only if the calculation was
                         cleanly stopped using variable "max_seconds", or by user request
                         with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
-                        "outdir"; see variables "prefix", "outdir").  Overrides "startingwfc"
-                        and "startingpot".
+                        "outdir"; see variables "prefix", "outdir"). The default for
+                        "startingwfc" and "startingpot" is set to 'file'.
    +--------------------------------------------------------------------
    
    +--------------------------------------------------------------------
@@ -165,7 +168,7 @@ NAMELIST: &CONTROL
                    .TRUE.  collect wavefunctions from all processors, store them
                            into the output data directory "outdir"/"prefix".save
                            The resulting format is portable to a different number
-                           of processor, or different kind of parallelization
+                           of processors, or different kind of parallelization
                    
                    .FALSE. OBSOLETE - NO LONGER IMPLEMENTED
                            do not collect wavefunctions, leave them in temporary
@@ -732,28 +735,29 @@ NAMELIST: &SYSTEM
    Variable:       starting_magnetization(i), i=1,ntyp
    
    Type:           REAL
+   Default:        0
    Description:    Starting spin polarization on atomic type 'i' in a spin
-                   polarized calculation. Values range between -1 (all spins
-                   down for the valence electrons of atom type 'i') to 1
-                   (all spins up). Breaks the symmetry and provides a starting
-                   point for self-consistency. The default value is zero, BUT a
-                   value MUST be specified for AT LEAST one atomic type in spin
-                   polarized calculations, unless you constrain the magnetization
-                   (see "tot_magnetization" and "constrained_magnetization").
-                   Note that if you start from zero initial magnetization, you
-                   will invariably end up in a nonmagnetic (zero magnetization)
-                   state. If you want to start from an antiferromagnetic state,
-                   you may need to define two different atomic species
-                   corresponding to sublattices of the same atomic type.
-                   starting_magnetization is ignored if you are performing a
-                   non-scf calculation, if you are restarting from a previous
-                   run, or restarting from an interrupted run.
-                   If you fix the magnetization with "tot_magnetization",
-                   you should not specify starting_magnetization.
-                   In the spin-orbit case starting with zero
+                   polarized (LSDA or noncollinear/spin-orbit) calculation.
+                   Allowed values range between -1 (all spins down for the
+                   valence electrons of atom type 'i') to 1 (all spins up).
+                   If you expect a nonzero magnetization in your ground state,
+                   you MUST either specify a nonzero value for at least one
+                   atomic type, or constrain the magnetization using variable
+                   "tot_magnetization" for LSDA, "constrained_magnetization"
+                   for noncollinear/spin-orbit calculations. If you don't,
+                   you will get a nonmagnetic (zero magnetization) state.
+                   In order to perform LSDA calculations for an antiferromagnetic
+                   state, define two different atomic species corresponding to
+                   sublattices of the same atomic type.
+                   NOTE 1: starting_magnetization is ignored in most BUT NOT ALL
+                   cases in non-scf calculations: it is safe to keep the same
+                   values for the scf and subsequent non-scf calculation.
+                   NOTE 2: If you fix the magnetization with
+                   "tot_magnetization", do not specify starting_magnetization.
+                   NOTE 3: In the noncollinear/spin-orbit case, starting with zero
                    starting_magnetization on all atoms imposes time reversal
-                   symmetry. The magnetization is never calculated and
-                   kept zero (the internal variable domag is .FALSE.).
+                   symmetry. The magnetization is never calculated and is
+                   set to zero (the internal variable domag is set to .FALSE.).
    +--------------------------------------------------------------------
    
    +--------------------------------------------------------------------
@@ -1211,13 +1215,15 @@ NAMELIST: &SYSTEM
                    a few selected elements. Modify Modules/set_hubbard_l.f90 and
                    PW/src/tabd.f90 if you plan to use DFT+U with an element that
                    is not configured there.
-   Description:    Specify "lda_plus_u" = .TRUE. to enable DFT+U calculations
+   Description:    Specify "lda_plus_u" = .TRUE. to enable DFT+U, DFT+U+V, or
+                   DFT+U+J calculations.
                    See: Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
                         Anisimov et al., PRB 48, 16929 (1993);
                         Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994).
-                   You must specify, for each species with a U term, the value of
-                   U and (optionally) alpha, J of the Hubbard model (all in eV):
-                   see "lda_plus_u_kind", "Hubbard_U", "Hubbard_alpha", "Hubbard_J"
+                   You must specify, for each Hubbard atom, the value of
+                   U and (optionally) V, J, alpha of the Hubbard model (all in eV):
+                   see "lda_plus_u_kind", "Hubbard_U", "Hubbard_V",
+                   "Hubbard_J", "Hubbard_alpha"
    +--------------------------------------------------------------------
    
    +--------------------------------------------------------------------
@@ -1284,9 +1290,13 @@ NAMELIST: &SYSTEM
    Type:           REAL
    Default:        0.D0 for all species
    Description:    Hubbard_alpha(i) is the perturbation (on atom i, in eV)
-                   used to compute U with the linear-response method of
+                   used to compute U (and V) with the linear-response method of
                    Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
-                   (only for "lda_plus_u_kind"=0)
+                   (only for "lda_plus_u_kind"=0 and 2).
+                   Note: Hubbard U and V can be computed using the HP code
+                   which is based on density-functional perturbation theory,
+                   and it gives exactly the same result as the method of
+                   Cococcioni and de Gironcoli.
    +--------------------------------------------------------------------
    
    +--------------------------------------------------------------------
@@ -1297,7 +1307,7 @@ NAMELIST: &SYSTEM
    Description:    Hubbard_beta(i) is the perturbation (on atom i, in eV)
                    used to compute J0 with the linear-response method of
                    Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
-                   (only for "lda_plus_u_kind"=0). See also
+                   (only for "lda_plus_u_kind"=0 and 2). See also
                    PRB 84, 115108 (2011).
    +--------------------------------------------------------------------
    
@@ -1324,7 +1334,7 @@ NAMELIST: &SYSTEM
    Description:    In the first iteration of an DFT+U run it overwrites
                    the m-th eigenvalue of the ns occupation matrix for the
                    ispin component of atomic species ityp.
-                   For the noncolin case the ispin index runs up to npol.
+                   For the noncollinear case, the ispin index runs up to npol=2
                    The value lmax  is given by the maximum angular momentum
                    number to which the Hubbard U is applied.
                    Leave unchanged eigenvalues that are not set.
@@ -1518,8 +1528,8 @@ NAMELIST: &SYSTEM
                         where i runs over the cartesian components (or just z
                         in the collinear case) and itype over the types (1-ntype).
                         mcons(:,:) array is defined from starting_magnetization,
-                        (and angle1, angle2 in the non-collinear case). lambda is
-                        a real number
+                        (also from angle1, angle2 in the noncollinear case).
+                        lambda is a real number
     
                    'total direction' :
                         the angle theta of the total magnetization
@@ -1939,7 +1949,7 @@ NAMELIST: &SYSTEM
    Description:    Used only for monoclinic lattices. If .TRUE. the b
                    unique ibrav (-12 or -13) are used, and symmetry
                    equivalent positions are chosen assuming that the
-                   two fold axis or the mirror normal is parallel to the
+                   twofold axis or the mirror normal is parallel to the
                    b axis. If .FALSE. it is parallel to the c axis.
    +--------------------------------------------------------------------
    
@@ -3218,6 +3228,26 @@ CARD: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpi
 ===END OF CARD==========================================================
 
 
+========================================================================
+CARD: ADDITIONAL_K_POINTS 
+
+   OPTIONAL CARD. ADDS A LIST OF K-POINTS WITH ZERO WEIGHT, AFTER THOSE USED FOR THE SCF CALCULATION.
+                  WHEN DOING AN EXX CALCULATION AND NQ1X, NQ2X OR NQ3X ARE DIFFERENT FROM ONE, ALSO INCLUDE THE
+                  REQUIRED K+Q POINTS. THE MAIN USE OF THIS CARD IS DO BAND PLOTS WITH EXX.
+   
+   /////////////////////////////////////////
+   // Syntax:                             //
+   /////////////////////////////////////////
+   
+      ADDITIONAL_K_POINTS 
+         Same as K_POINTS, but does not accept 'automatic'.
+         
+   
+   /////////////////////////////////////////
+   
+===END OF CARD==========================================================
+
+
 ========================================================================
 CARD: CELL_PARAMETERS { alat | bohr | angstrom }
 
@@ -3506,4 +3536,4 @@ CARD: ATOMIC_FORCES
 ===END OF CARD==========================================================
 
 
-This file has been created by helpdoc utility on Sun Jul 19 17:15:18 CEST 2020
+This file has been created by helpdoc utility on Tue Sep 29 12:44:54 CEST 2020

From 43d88807e597837bf4291697bc5cc5e66021e011 Mon Sep 17 00:00:00 2001
From: "Lorenzo Paulatto (naquite)" 
Date: Wed, 14 Oct 2020 14:48:23 +0200
Subject: [PATCH 16/16] update dependency or buildbot fails

---
 Modules/additional_kpoints.f90 | 2 +-
 Modules/make.depend            | 4 +++-
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/Modules/additional_kpoints.f90 b/Modules/additional_kpoints.f90
index f19564147..da61977ee 100644
--- a/Modules/additional_kpoints.f90
+++ b/Modules/additional_kpoints.f90
@@ -20,7 +20,7 @@ MODULE additional_kpoints
   SUBROUTINE bcast_additional_kpoints
     USE mp,             ONLY : mp_bcast
     USE io_global,      ONLY : ionode_id
-    USE mp_images,      ONLY : intra_image_comm
+    USE mp_images,      ONLY: intra_image_comm
     !
     IMPLICIT NONE
     CALL mp_bcast(nkstot_add, ionode_id, intra_image_comm)
diff --git a/Modules/make.depend b/Modules/make.depend
index 2947ca5c0..712e2b4b2 100644
--- a/Modules/make.depend
+++ b/Modules/make.depend
@@ -3,7 +3,7 @@ additional_kpoints.o : cell_base.o
 additional_kpoints.o : input_parameters.o
 additional_kpoints.o : io_global.o
 additional_kpoints.o : kind.o
-additional_kpoints.o : mp_world.o
+additional_kpoints.o : mp_images.o
 additional_kpoints.o : parameters.o
 atom_weight.o : kind.o
 autopilot.o : ../UtilXlib/mp.o
@@ -18,6 +18,7 @@ becmod.o : kind.o
 becmod.o : mp_bands.o
 becmod.o : noncol.o
 becmod.o : recvec.o
+beef_interface.o : kind.o
 bfgs_module.o : basic_algebra_routines.o
 bfgs_module.o : cell_base.o
 bfgs_module.o : constants.o
@@ -334,6 +335,7 @@ read_pseudo.o : ../upflib/emend_upf.o
 read_pseudo.o : ../upflib/gth.o
 read_pseudo.o : ../upflib/pseudo_types.o
 read_pseudo.o : ../upflib/radial_grids.o
+read_pseudo.o : ../upflib/read_upf_new.o
 read_pseudo.o : ../upflib/read_upf_v1.o
 read_pseudo.o : ../upflib/read_uspp.o
 read_pseudo.o : ../upflib/upf.o