diff --git a/HP/src/hp_find_inequiv_sites.f90 b/HP/src/hp_find_inequiv_sites.f90 index 32e28ac98..c2c6c4eb8 100644 --- a/HP/src/hp_find_inequiv_sites.f90 +++ b/HP/src/hp_find_inequiv_sites.f90 @@ -81,6 +81,9 @@ SUBROUTINE hp_find_inequiv_sites() ! IF (perturb_only_atom(na)) THEN ! + IF (.NOT.is_hubbard(nt)) CALL errore('hp_find_inequiv_sites', & + & 'You are trying to perturb a non-Hubbard atom. Stopping...',1) + ! todo_atom(:) = .false. todo_atom(na) = .true. ! diff --git a/LR_Modules/lr_sm1_psi.f90 b/LR_Modules/lr_sm1_psi.f90 index d4edaead9..f3d54f630 100644 --- a/LR_Modules/lr_sm1_psi.f90 +++ b/LR_Modules/lr_sm1_psi.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2018 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -199,7 +199,7 @@ SUBROUTINE sm1_psi_nc() ! Noncollinear case ! USE uspp, ONLY : qq_so - USE lrus, ONLY : bbnc_sm1 + USE lrus, ONLY : bbnc USE spin_orb, ONLY : lspinorb ! IMPLICIT NONE @@ -250,7 +250,7 @@ SUBROUTINE sm1_psi_nc() ! Step 1 : calculate the product ! ps = lambda * ! - CALL ZGEMM( 'N', 'N', nkb*npol, m, nkb*npol, (1.D0, 0.D0), bbnc_sm1(1,1,ik), & + CALL ZGEMM( 'N', 'N', nkb*npol, m, nkb*npol, (1.D0, 0.D0), bbnc(1,1,ik), & nkb*npol, becp%nc, nkb*npol, (1.D0, 0.D0), ps, nkb*npol ) ! ! Step 2 : |spsi> = S^{-1} * |psi> = |psi> + ps * |beta> @@ -273,7 +273,7 @@ SUBROUTINE lr_sm1_initialize() ! USE kinds, ONLY : DP USE control_flags, ONLY : gamma_only -USE lrus, ONLY : bbg,bbk, bbnc_sm1 +USE lrus, ONLY : bbg, bbk, bbnc USE klist, ONLY : xk, ngk, igk_k USE qpoint, ONLY : nksq, ikks, ikqs USE wvfct, ONLY : npwx @@ -291,7 +291,13 @@ IMPLICIT NONE INTEGER :: ik1, ikk, ikq, npw, npwq, na, nt, ikb, jkb, ijkb0, ih, jh, ii, & ipol, jpol, kpol, ijs, iis, ikbs, jkbs, iks, kjs REAL(DP), ALLOCATABLE :: psr(:,:) -COMPLEX(DP), ALLOCATABLE :: ps(:,:), bbnc_nc(:,:) +COMPLEX(DP), ALLOCATABLE :: ps(:,:), & + bbnc_aux(:,:) ! auxiliary array + +CALL start_clock( 'lr_sm1_initialize' ) + +! Use the arrays bbg and bbk temporarily as a work space +! in order to save the memory. IF (gamma_only) THEN bbg = 0.0d0 @@ -299,8 +305,8 @@ IF (gamma_only) THEN psr(:,:) = (0.d0,0.d0) ELSE IF (noncolin) THEN - ALLOCATE(bbnc_nc(nkb,nkb)) - bbnc_nc = (0.0d0,0.0d0) + ALLOCATE(bbnc_aux(nkb,nkb)) + bbnc_aux = (0.0d0,0.0d0) ELSE bbk = (0.0d0,0.0d0) ENDIF @@ -326,8 +332,8 @@ DO ik1 = 1, nksq CALL calbec (npw, vkb, vkb, bbg, nkb) ELSEIF (noncolin) THEN CALL zgemm('C','N',nkb,nkb,npwq,(1.d0,0.d0),vkb, & - npwx,vkb,npwx,(0.d0,0.d0),bbnc_nc,nkb) - CALL mp_sum(bbnc_nc, intra_bgrp_comm) + npwx,vkb,npwx,(0.d0,0.d0),bbnc_aux,nkb) + CALL mp_sum(bbnc_aux, intra_bgrp_comm) ELSE CALL zgemm('C','N',nkb,nkb,npwq,(1.d0,0.d0),vkb, & npwx,vkb,npwx,(0.d0,0.d0),bbk(1,1,ik1),nkb) @@ -362,7 +368,7 @@ DO ik1 = 1, nksq iis = ii + nkb * ( jpol - 1 ) ijs = ijs + 1 ps(ikbs,iis) = ps(ikbs,iis) + & - bbnc_nc(jkb,ii)*qq_so(ih,jh,ijs,nt) + bbnc_aux(jkb,ii)*qq_so(ih,jh,ijs,nt) ENDDO ENDDO ELSE @@ -404,12 +410,12 @@ DO ik1 = 1, nksq CALL invmat( nkb*npol, ps ) ENDIF ! - ! Use the array bbk as a work space in order to save the memory. + ! Nulify the arrays bbg/bbk/bbnc and put a final result inside. ! IF (gamma_only) THEN bbg(:,:)=0.0_DP ELSEIF (noncolin) THEN - bbnc_sm1(:,:,ik1) = (0.d0,0.d0) + bbnc(:,:,ik1) = (0.d0,0.d0) ELSE bbk(:,:,ik1) = (0.d0,0.d0) ENDIF @@ -443,8 +449,8 @@ DO ik1 = 1, nksq DO jpol=1,npol jkbs=jkb + nkb * (jpol-1) kjs=kjs+1 - bbnc_sm1(ii,jkbs,ik1) = & - bbnc_sm1(ii,jkbs,ik1) - & + bbnc(ii,jkbs,ik1) = & + bbnc(ii,jkbs,ik1) - & ps(ii,ikbs)*qq_so(ih,jh,kjs,nt) ENDDO ENDDO @@ -471,9 +477,11 @@ ENDDO ! loop on k points IF (gamma_only) THEN DEALLOCATE(psr) ELSE - IF (noncolin) DEALLOCATE(bbnc_nc) + IF (noncolin) DEALLOCATE(bbnc_aux) DEALLOCATE(ps) ENDIF +CALL stop_clock( 'lr_sm1_initialize' ) + RETURN END SUBROUTINE lr_sm1_initialize diff --git a/LR_Modules/lrcom.f90 b/LR_Modules/lrcom.f90 index 2be1c6499..8f57c8727 100644 --- a/LR_Modules/lrcom.f90 +++ b/LR_Modules/lrcom.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2018 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -153,8 +153,7 @@ MODULE lrus ! for gamma_only COMPLEX (DP), ALLOCATABLE :: bbk(:,:,:) ! nkb, nkb, nks) ! for k points - COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:,:) ! nkb, nkb, nspin_mag, nks) - COMPLEX (DP), ALLOCATABLE :: bbnc_sm1(:,:,:) ! nkb, nkb, nspin_mag, nks) + COMPLEX (DP), ALLOCATABLE :: bbnc(:,:,:) ! nkb*npol, nkb*npol, nks) ! for the noncollinear case ! bbg = < beta^N_i | beta^P_j > ! bbg/bbk/bbnc are the scalar products of beta functions diff --git a/Makefile b/Makefile index ebbd52b77..78bd3f152 100644 --- a/Makefile +++ b/Makefile @@ -90,7 +90,7 @@ neb : pwlibs if test -d NEB; then \ ( cd NEB; $(MAKE) TLDEPS= all || exit 1) ; fi -tddfpt : phlibs +tddfpt : lrmods if test -d TDDFPT; then \ ( cd TDDFPT; $(MAKE) TLDEPS= all || exit 1) ; fi diff --git a/TDDFPT/examples/README b/TDDFPT/examples/README index 05cdaa5fb..8bb77d674 100644 --- a/TDDFPT/examples/README +++ b/TDDFPT/examples/README @@ -148,3 +148,10 @@ example16: LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. The calculation is with a noncollinear spin polarization and including the spin-orbit coupling effect. + +example17: + This example shows how to calculate the electron energy loss spectrum + of bulk bismuth using an ultrasoft pseudopotential, + LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x. + The calculation is with a noncollinear spin polarization and including + the spin-orbit coupling effect. diff --git a/TDDFPT/examples/example17/reference/Bi.plot_chi.dat b/TDDFPT/examples/example17/reference/Bi.plot_chi.dat new file mode 100644 index 000000000..058391970 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.plot_chi.dat @@ -0,0 +1,501 @@ +# \hbar \omega(eV) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV) + chi_1_1= 0.000000000000000E+00 -.153190887666865E-01 0.144983790712217E-11 + chi_1_1= 0.100000000000000E+00 -.153207960967993E-01 -.191388626929370E-04 + chi_1_1= 0.200000000000000E+00 -.153259298844956E-01 -.386096092478015E-04 + chi_1_1= 0.300000000000000E+00 -.153345243420719E-01 -.587653030290100E-04 + chi_1_1= 0.400000000000000E+00 -.153466320079591E-01 -.800035065123093E-04 + chi_1_1= 0.500000000000000E+00 -.153623148979807E-01 -.102793961666497E-03 + chi_1_1= 0.600000000000000E+00 -.153816270585961E-01 -.127712888220503E-03 + chi_1_1= 0.700000000000000E+00 -.154045813773608E-01 -.155485498147926E-03 + chi_1_1= 0.800000000000000E+00 -.154310881584338E-01 -.187035467434169E-03 + chi_1_1= 0.900000000000000E+00 -.154608456413051E-01 -.223531418512542E-03 + chi_1_1= 0.100000000000000E+01 -.154931575745206E-01 -.266399109691072E-03 + chi_1_1= 0.110000000000000E+01 -.155266673166722E-01 -.317227472137745E-03 + chi_1_1= 0.120000000000000E+01 -.155590699690392E-01 -.377454211730669E-03 + chi_1_1= 0.130000000000000E+01 -.155870122501044E-01 -.447763641486422E-03 + chi_1_1= 0.140000000000000E+01 -.156064628211241E-01 -.527383805643393E-03 + chi_1_1= 0.150000000000000E+01 -.156135423161989E-01 -.613732384617834E-03 + chi_1_1= 0.160000000000000E+01 -.156053727196956E-01 -.702621561691574E-03 + chi_1_1= 0.170000000000000E+01 -.155806441353518E-01 -.788747965089809E-03 + chi_1_1= 0.180000000000000E+01 -.155400189504201E-01 -.866263824976733E-03 + chi_1_1= 0.190000000000000E+01 -.154864267761049E-01 -.929561247723167E-03 + chi_1_1= 0.200000000000000E+01 -.154249827808017E-01 -.974328850001554E-03 + chi_1_1= 0.210000000000000E+01 -.153622564519727E-01 -.998570441759304E-03 + chi_1_1= 0.220000000000000E+01 -.153049887678128E-01 -.100308115712229E-02 + chi_1_1= 0.230000000000000E+01 -.152587530756483E-01 -.991099376149614E-03 + chi_1_1= 0.240000000000000E+01 -.152271064614934E-01 -.967316198548108E-03 + chi_1_1= 0.250000000000000E+01 -.152114566180674E-01 -.936728959871718E-03 + chi_1_1= 0.260000000000000E+01 -.152114834565344E-01 -.903771518331605E-03 + chi_1_1= 0.270000000000000E+01 -.152257834459252E-01 -.871886935007035E-03 + chi_1_1= 0.280000000000000E+01 -.152524640207501E-01 -.843474329858893E-03 + chi_1_1= 0.290000000000000E+01 -.152895623864837E-01 -.820050680479391E-03 + chi_1_1= 0.300000000000000E+01 -.153352796541805E-01 -.802486853820879E-03 + chi_1_1= 0.310000000000000E+01 -.153880747095123E-01 -.791233535309132E-03 + chi_1_1= 0.320000000000000E+01 -.154466702125875E-01 -.786501876852178E-03 + chi_1_1= 0.330000000000000E+01 -.155100113378612E-01 -.788392760052162E-03 + chi_1_1= 0.340000000000000E+01 -.155772026528733E-01 -.796980896395485E-03 + chi_1_1= 0.350000000000000E+01 -.156474365808776E-01 -.812362393235853E-03 + chi_1_1= 0.360000000000000E+01 -.157199195627163E-01 -.834672137723058E-03 + chi_1_1= 0.370000000000000E+01 -.157937988556838E-01 -.864073369379553E-03 + chi_1_1= 0.380000000000000E+01 -.158680933035312E-01 -.900717691034317E-03 + chi_1_1= 0.390000000000000E+01 -.159416352253042E-01 -.944670714630936E-03 + chi_1_1= 0.400000000000000E+01 -.160130378143187E-01 -.995798338370771E-03 + chi_1_1= 0.410000000000000E+01 -.160807122760843E-01 -.105361430510650E-02 + chi_1_1= 0.420000000000000E+01 -.161429677511205E-01 -.111710512238450E-02 + chi_1_1= 0.430000000000000E+01 -.161982261851382E-01 -.118457586410563E-02 + chi_1_1= 0.440000000000000E+01 -.162453600873444E-01 -.125359409296633E-02 + chi_1_1= 0.450000000000000E+01 -.162841030165043E-01 -.132112775586096E-02 + chi_1_1= 0.460000000000000E+01 -.163154023073904E-01 -.138394110620349E-02 + chi_1_1= 0.470000000000000E+01 -.163415317252483E-01 -.143920801724625E-02 + chi_1_1= 0.480000000000000E+01 -.163658282873316E-01 -.148516002322259E-02 + chi_1_1= 0.490000000000000E+01 -.163920796137717E-01 -.152150946026843E-02 + chi_1_1= 0.500000000000000E+01 -.164237738230143E-01 -.154946484736315E-02 + chi_1_1= 0.510000000000000E+01 -.164634917118735E-01 -.157135312326785E-02 + chi_1_1= 0.520000000000000E+01 -.165126212719849E-01 -.159003797777211E-02 + chi_1_1= 0.530000000000000E+01 -.165713989449155E-01 -.160836172013763E-02 + chi_1_1= 0.540000000000000E+01 -.166391585070639E-01 -.162875333170061E-02 + chi_1_1= 0.550000000000000E+01 -.167146469995545E-01 -.165303006869723E-02 + chi_1_1= 0.560000000000000E+01 -.167963136969206E-01 -.168234640714340E-02 + chi_1_1= 0.570000000000000E+01 -.168825375969672E-01 -.171722601983279E-02 + chi_1_1= 0.580000000000000E+01 -.169717992463423E-01 -.175762873374990E-02 + chi_1_1= 0.590000000000000E+01 -.170628181069188E-01 -.180303083001458E-02 + chi_1_1= 0.600000000000000E+01 -.171546735882170E-01 -.185251927602616E-02 + chi_1_1= 0.610000000000000E+01 -.172469145019615E-01 -.190491263165377E-02 + chi_1_1= 0.619999999999999E+01 -.173396450743097E-01 -.195892153291847E-02 + chi_1_1= 0.629999999999999E+01 -.174335626230232E-01 -.201335012521301E-02 + chi_1_1= 0.639999999999999E+01 -.175299194874342E-01 -.206732029233591E-02 + chi_1_1= 0.649999999999999E+01 -.176303941445431E-01 -.212048139828090E-02 + chi_1_1= 0.659999999999999E+01 -.177368811992797E-01 -.217316050748860E-02 + chi_1_1= 0.669999999999999E+01 -.178512363604155E-01 -.222641894047888E-02 + chi_1_1= 0.679999999999999E+01 -.179750265333885E-01 -.228200779430011E-02 + chi_1_1= 0.689999999999999E+01 -.181093285651427E-01 -.234224499539848E-02 + chi_1_1= 0.699999999999999E+01 -.182545964478387E-01 -.240985478494343E-02 + chi_1_1= 0.709999999999999E+01 -.184105882275464E-01 -.248780980588683E-02 + chi_1_1= 0.719999999999999E+01 -.185763229388202E-01 -.257919903595593E-02 + chi_1_1= 0.729999999999999E+01 -.187500306087421E-01 -.268712032455716E-02 + chi_1_1= 0.739999999999999E+01 -.189290641315721E-01 -.281457190620354E-02 + chi_1_1= 0.749999999999999E+01 -.191097578407967E-01 -.296429630872424E-02 + chi_1_1= 0.759999999999999E+01 -.192872437512920E-01 -.313851301910511E-02 + chi_1_1= 0.769999999999999E+01 -.194552772928902E-01 -.333846559058666E-02 + chi_1_1= 0.779999999999999E+01 -.196061870541655E-01 -.356371576533684E-02 + chi_1_1= 0.789999999999999E+01 -.197311481087883E-01 -.381116823219403E-02 + chi_1_1= 0.799999999999999E+01 -.198210590808870E-01 -.407394662240648E-02 + chi_1_1= 0.810000000000000E+01 -.198682948661310E-01 -.434049564081717E-02 + chi_1_1= 0.820000000000000E+01 -.198693603697093E-01 -.459460088290732E-02 + chi_1_1= 0.830000000000000E+01 -.198278691692276E-01 -.481714945441746E-02 + chi_1_1= 0.840000000000000E+01 -.197564941115093E-01 -.498998734393332E-02 + chi_1_1= 0.849999999999999E+01 -.196762680453654E-01 -.510099426639831E-02 + chi_1_1= 0.859999999999999E+01 -.196126124663546E-01 -.514818577230058E-02 + chi_1_1= 0.869999999999999E+01 -.195894605387249E-01 -.514062440599086E-02 + chi_1_1= 0.879999999999999E+01 -.196241805657687E-01 -.509566970307315E-02 + chi_1_1= 0.889999999999999E+01 -.197253748642851E-01 -.503423385022908E-02 + chi_1_1= 0.899999999999999E+01 -.198936940804255E-01 -.497641388726251E-02 + chi_1_1= 0.909999999999999E+01 -.201243328655765E-01 -.493894055063408E-02 + chi_1_1= 0.919999999999999E+01 -.204096929646877E-01 -.493453414690596E-02 + chi_1_1= 0.929999999999999E+01 -.207413326988705E-01 -.497249661506791E-02 + chi_1_1= 0.939999999999999E+01 -.211109945786511E-01 -.505979582532171E-02 + chi_1_1= 0.949999999999999E+01 -.215108646030800E-01 -.520214596520112E-02 + chi_1_1= 0.959999999999999E+01 -.219333007564167E-01 -.540484456538532E-02 + chi_1_1= 0.969999999999999E+01 -.223702207703907E-01 -.567327538220677E-02 + chi_1_1= 0.979999999999999E+01 -.228122713702429E-01 -.601302973461519E-02 + chi_1_1= 0.989999999999999E+01 -.232478696810250E-01 -.642957489816360E-02 + chi_1_1= 0.999999999999999E+01 -.236622406232056E-01 -.692734644478383E-02 + chi_1_1= 0.101000000000000E+02 -.240366919237635E-01 -.750810815263590E-02 + chi_1_1= 0.102000000000000E+02 -.243485769755754E-01 -.816848206804427E-02 + chi_1_1= 0.103000000000000E+02 -.245726449289255E-01 -.889681702918454E-02 + chi_1_1= 0.104000000000000E+02 -.246845803187836E-01 -.967014939241853E-02 + chi_1_1= 0.105000000000000E+02 -.246671162229586E-01 -.104528559941699E-01 + chi_1_1= 0.106000000000000E+02 -.245177800894079E-01 -.111991884495419E-01 + chi_1_1= 0.107000000000000E+02 -.242553190365950E-01 -.118611751471327E-01 + chi_1_1= 0.108000000000000E+02 -.239206346530643E-01 -.124006746345351E-01 + chi_1_1= 0.109000000000000E+02 -.235696940592529E-01 -.128008762411251E-01 + chi_1_1= 0.110000000000000E+02 -.232603947413521E-01 -.130714824723055E-01 + chi_1_1= 0.111000000000000E+02 -.230392900292872E-01 -.132450869087614E-01 + chi_1_1= 0.112000000000000E+02 -.229337650768669E-01 -.133674208669704E-01 + chi_1_1= 0.113000000000000E+02 -.229512565466556E-01 -.134867531899034E-01 + chi_1_1= 0.114000000000000E+02 -.230832806997935E-01 -.136464157515277E-01 + chi_1_1= 0.115000000000000E+02 -.233108913820766E-01 -.138814674394556E-01 + chi_1_1= 0.116000000000000E+02 -.236092083920155E-01 -.142184195180286E-01 + chi_1_1= 0.117000000000000E+02 -.239501674626608E-01 -.146763827363691E-01 + chi_1_1= 0.118000000000000E+02 -.243036559892913E-01 -.152683440433433E-01 + chi_1_1= 0.119000000000000E+02 -.246376129883529E-01 -.160018316641234E-01 + chi_1_1= 0.120000000000000E+02 -.249177487502092E-01 -.168786568935509E-01 + chi_1_1= 0.121000000000000E+02 -.251075141570770E-01 -.178937073226740E-01 + chi_1_1= 0.122000000000000E+02 -.251689180146397E-01 -.190330049464489E-01 + chi_1_1= 0.123000000000000E+02 -.250647247012788E-01 -.202715265625486E-01 + chi_1_1= 0.124000000000000E+02 -.247623520848334E-01 -.215716327308121E-01 + chi_1_1= 0.125000000000000E+02 -.242393005856145E-01 -.228832552914164E-01 + chi_1_1= 0.126000000000000E+02 -.234891515761938E-01 -.241469918466445E-01 + chi_1_1= 0.127000000000000E+02 -.225263133136657E-01 -.253006400499190E-01 + chi_1_1= 0.128000000000000E+02 -.213873129893369E-01 -.262884001830910E-01 + chi_1_1= 0.129000000000000E+02 -.201271146770560E-01 -.270704512892523E-01 + chi_1_1= 0.130000000000000E+02 -.188107226679538E-01 -.276298160644871E-01 + chi_1_1= 0.131000000000000E+02 -.175023579776247E-01 -.279741348670505E-01 + chi_1_1= 0.132000000000000E+02 -.162555119483270E-01 -.281319539449525E-01 + chi_1_1= 0.133000000000000E+02 -.151065565230764E-01 -.281452177236059E-01 + chi_1_1= 0.134000000000000E+02 -.140728614047941E-01 -.280606539889442E-01 + chi_1_1= 0.135000000000000E+02 -.131546807953495E-01 -.279223716081295E-01 + chi_1_1= 0.136000000000000E+02 -.123392278937360E-01 -.277668565099770E-01 + chi_1_1= 0.137000000000000E+02 -.116054059639262E-01 -.276204520510237E-01 + chi_1_1= 0.138000000000000E+02 -.109281935125506E-01 -.274987832289982E-01 + chi_1_1= 0.139000000000000E+02 -.102822510712888E-01 -.274074419961549E-01 + chi_1_1= 0.140000000000000E+02 -.964469724377376E-02 -.273433940495681E-01 + chi_1_1= 0.141000000000000E+02 -.899715620227663E-02 -.272967900832049E-01 + chi_1_1= 0.142000000000000E+02 -.832717171536863E-02 -.272530378328864E-01 + chi_1_1= 0.143000000000000E+02 -.762900299008491E-02 -.271950638599700E-01 + chi_1_1= 0.144000000000000E+02 -.690374450881392E-02 -.271056683944578E-01 + chi_1_1= 0.145000000000000E+02 -.615870204150658E-02 -.269697910673033E-01 + chi_1_1= 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0.341000000000003E+02 -.721599462311053E-03 -.446472890053009E-02 + chi_1_1= 0.342000000000003E+02 -.718957256829158E-03 -.445989704445328E-02 + chi_1_1= 0.343000000000003E+02 -.717986183267359E-03 -.446045103546936E-02 + chi_1_1= 0.344000000000003E+02 -.715855433410677E-03 -.446653251016885E-02 + chi_1_1= 0.345000000000003E+02 -.709874725785993E-03 -.447723496803735E-02 + chi_1_1= 0.346000000000003E+02 -.697828318089221E-03 -.449069151825468E-02 + chi_1_1= 0.347000000000004E+02 -.678286196046701E-03 -.450426048672712E-02 + chi_1_1= 0.348000000000004E+02 -.650862102999215E-03 -.451481661992054E-02 + chi_1_1= 0.349000000000004E+02 -.616372535616026E-03 -.451914180531373E-02 + chi_1_1= 0.350000000000004E+02 -.576845361979310E-03 -.451438133435109E-02 + chi_1_1= 0.351000000000004E+02 -.535341886499215E-03 -.449849846032174E-02 + chi_1_1= 0.352000000000004E+02 -.495594773829342E-03 -.447063767358584E-02 + chi_1_1= 0.353000000000004E+02 -.461515673781129E-03 -.443131228977593E-02 + chi_1_1= 0.354000000000004E+02 -.436668786291403E-03 -.438237013427354E-02 + chi_1_1= 0.355000000000004E+02 -.423818434496197E-03 -.432674993280673E-02 + chi_1_1= 0.356000000000004E+02 -.424632921314322E-03 -.426809536256939E-02 + chi_1_1= 0.357000000000004E+02 -.439576097922668E-03 -.421032072678956E-02 + chi_1_1= 0.358000000000004E+02 -.467965874976080E-03 -.415721463761927E-02 + chi_1_1= 0.359000000000004E+02 -.508145420375988E-03 -.411213593110378E-02 + chi_1_1= 0.360000000000004E+02 -.557704947539432E-03 -.407781733333603E-02 + chi_1_1= 0.361000000000004E+02 -.613704355997555E-03 -.405626211588840E-02 + chi_1_1= 0.362000000000004E+02 -.672868732364701E-03 -.404870355854568E-02 + chi_1_1= 0.363000000000004E+02 -.731750371671680E-03 -.405559545679585E-02 + chi_1_1= 0.364000000000004E+02 -.786867233979992E-03 -.407660971190290E-02 + chi_1_1= 0.365000000000004E+02 -.834836930873092E-03 -.411062973743258E-02 + chi_1_1= 0.366000000000004E+02 -.872527474043034E-03 -.415574287437320E-02 + chi_1_1= 0.367000000000004E+02 -.897241275774316E-03 -.420924909202905E-02 + chi_1_1= 0.368000000000004E+02 -.906937098874050E-03 -.426771466029903E-02 + chi_1_1= 0.369000000000004E+02 -.900476117455581E-03 -.432710471986171E-02 + chi_1_1= 0.370000000000004E+02 -.877855496426667E-03 -.438302312701124E-02 + chi_1_1= 0.371000000000004E+02 -.840372357276552E-03 -.443106775335706E-02 + chi_1_1= 0.372000000000004E+02 -.790652844290061E-03 -.446727516451556E-02 + chi_1_1= 0.373000000000004E+02 -.732495388154341E-03 -.448858888089791E-02 + chi_1_1= 0.374000000000004E+02 -.670517276970368E-03 -.449325663008301E-02 + chi_1_1= 0.375000000000004E+02 -.609649239094015E-03 -.448106151235401E-02 + chi_1_1= 0.376000000000004E+02 -.554571925988470E-03 -.445332693781531E-02 + chi_1_1= 0.377000000000004E+02 -.509207934939048E-03 -.441269481142513E-02 + chi_1_1= 0.378000000000004E+02 -.476363595685709E-03 -.436273598871641E-02 + chi_1_1= 0.379000000000004E+02 -.457566184316546E-03 -.430748696607145E-02 + chi_1_1= 0.380000000000004E+02 -.453087430728726E-03 -.425100676753229E-02 + chi_1_1= 0.381000000000004E+02 -.462104675045667E-03 -.419702030281574E-02 + chi_1_1= 0.382000000000004E+02 -.482936417958650E-03 -.414867618420567E-02 + chi_1_1= 0.383000000000004E+02 -.513296102806459E-03 -.410841399951455E-02 + chi_1_1= 0.384000000000004E+02 -.550526805476786E-03 -.407791654404090E-02 + chi_1_1= 0.385000000000004E+02 -.591800186481326E-03 -.405811690079191E-02 + chi_1_1= 0.386000000000004E+02 -.634279360238862E-03 -.404923453041536E-02 + chi_1_1= 0.387000000000004E+02 -.675254972256771E-03 -.405082383342355E-02 + chi_1_1= 0.388000000000004E+02 -.712266941764079E-03 -.406182915745088E-02 + chi_1_1= 0.389000000000004E+02 -.743222192252332E-03 -.408064947966075E-02 + chi_1_1= 0.390000000000004E+02 -.766512580320199E-03 -.410522241074691E-02 + chi_1_1= 0.391000000000004E+02 -.781128566979643E-03 -.413313948863343E-02 + chi_1_1= 0.392000000000004E+02 -.786754844613452E-03 -.416180191711911E-02 + chi_1_1= 0.393000000000004E+02 -.783826806093102E-03 -.418861758828469E-02 + chi_1_1= 0.394000000000004E+02 -.773524617647630E-03 -.421122754721636E-02 + chi_1_1= 0.395000000000004E+02 -.757687354485241E-03 -.422773628933369E-02 + chi_1_1= 0.396000000000004E+02 -.738643540996517E-03 -.423691045635947E-02 + chi_1_1= 0.397000000000004E+02 -.718973356672921E-03 -.423830958583703E-02 + chi_1_1= 0.398000000000004E+02 -.701235483002558E-03 -.423232281307087E-02 + chi_1_1= 0.399000000000004E+02 -.687701260699487E-03 -.422010446661142E-02 + chi_1_1= 0.400000000000004E+02 -.680136557425116E-03 -.420342290411357E-02 + chi_1_1= 0.401000000000004E+02 -.679658593282775E-03 -.418445318713605E-02 + chi_1_1= 0.402000000000004E+02 -.686676375022815E-03 -.416555035375009E-02 + chi_1_1= 0.403000000000004E+02 -.700906177906166E-03 -.414903575745630E-02 + chi_1_1= 0.404000000000004E+02 -.721442678973402E-03 -.413701776112875E-02 + chi_1_1= 0.405000000000004E+02 -.746863442645031E-03 -.413125508820893E-02 + chi_1_1= 0.406000000000004E+02 -.775348029826181E-03 -.413306056391698E-02 + chi_1_1= 0.407000000000004E+02 -.804800110641909E-03 -.414323701688864E-02 + chi_1_1= 0.408000000000004E+02 -.832968676224149E-03 -.416203601615860E-02 + chi_1_1= 0.409000000000004E+02 -.857570604539979E-03 -.418913296754402E-02 + chi_1_1= 0.410000000000004E+02 -.876420121067742E-03 -.422361749968816E-02 + chi_1_1= 0.411000000000004E+02 -.887570381830113E-03 -.426400451935165E-02 + chi_1_1= 0.412000000000004E+02 -.889468180845395E-03 -.430827713887464E-02 + chi_1_1= 0.413000000000004E+02 -.881114879780718E-03 -.435397590043313E-02 + chi_1_1= 0.414000000000004E+02 -.862216313759474E-03 -.439834713925717E-02 + chi_1_1= 0.415000000000004E+02 -.833294395118678E-03 -.443855514397420E-02 + chi_1_1= 0.416000000000004E+02 -.795727665734462E-03 -.447194783486994E-02 + chi_1_1= 0.417000000000005E+02 -.751691733187436E-03 -.449634683426672E-02 + chi_1_1= 0.418000000000005E+02 -.703985915083946E-03 -.451031624051571E-02 + chi_1_1= 0.419000000000005E+02 -.655757405810453E-03 -.451335790935192E-02 + chi_1_1= 0.420000000000005E+02 -.610161312634987E-03 -.450599009438180E-02 + chi_1_1= 0.421000000000005E+02 -.570013557173699E-03 -.448969022022190E-02 + chi_1_1= 0.422000000000005E+02 -.537495866223519E-03 -.446671353826377E-02 + chi_1_1= 0.423000000000005E+02 -.513956886991812E-03 -.443982595197644E-02 + chi_1_1= 0.424000000000005E+02 -.499827532898097E-03 -.441200218677353E-02 + chi_1_1= 0.425000000000005E+02 -.494642458168177E-03 -.438613722188322E-02 + chi_1_1= 0.426000000000005E+02 -.497141805807049E-03 -.436480387457189E-02 + chi_1_1= 0.427000000000005E+02 -.505421590862632E-03 -.435007042432768E-02 + chi_1_1= 0.428000000000005E+02 -.517105579975647E-03 -.434337623058759E-02 + chi_1_1= 0.429000000000005E+02 -.529521768769919E-03 -.434545431801536E-02 + chi_1_1= 0.430000000000005E+02 -.539877734883806E-03 -.435628847417266E-02 + chi_1_1= 0.431000000000005E+02 -.545437655973809E-03 -.437509699494287E-02 + chi_1_1= 0.432000000000005E+02 -.543707487128908E-03 -.440034338675964E-02 + chi_1_1= 0.433000000000005E+02 -.532632679510629E-03 -.442978336462023E-02 + chi_1_1= 0.434000000000005E+02 -.510804810593380E-03 -.446056439457521E-02 + chi_1_1= 0.435000000000005E+02 -.477660744416916E-03 -.448939554495717E-02 + chi_1_1= 0.436000000000005E+02 -.433643539721097E-03 -.451279845455718E-02 + chi_1_1= 0.437000000000005E+02 -.380283696967274E-03 -.452743335849632E-02 + chi_1_1= 0.438000000000005E+02 -.320159295063777E-03 -.453046961097488E-02 + chi_1_1= 0.439000000000005E+02 -.256709374610134E-03 -.451994534678055E-02 + chi_1_1= 0.440000000000005E+02 -.193906150647422E-03 -.449504686494563E-02 + chi_1_1= 0.441000000000005E+02 -.135829615546878E-03 -.445624477167903E-02 + chi_1_1= 0.442000000000005E+02 -.862180840427852E-04 -.440525293309452E-02 + chi_1_1= 0.443000000000005E+02 -.480766682002372E-04 -.434481890429711E-02 + chi_1_1= 0.444000000000005E+02 -.234082203458846E-04 -.427839427491597E-02 + chi_1_1= 0.445000000000005E+02 -.130957222547368E-04 -.420975517966356E-02 + chi_1_1= 0.446000000000005E+02 -.169266007066999E-04 -.414264123208784E-02 + chi_1_1= 0.447000000000005E+02 -.337219701359768E-04 -.408046047543266E-02 + chi_1_1= 0.448000000000005E+02 -.615237763822177E-04 -.402607994835392E-02 + chi_1_1= 0.449000000000005E+02 -.977984477382628E-04 -.398169698029136E-02 + chi_1_1= 0.450000000000005E+02 -.139630463702766E-03 -.394877150231907E-02 + chi_1_1= 0.451000000000005E+02 -.183896292942607E-03 -.392799554160896E-02 + chi_1_1= 0.452000000000005E+02 -.227423499143393E-03 -.391928060773724E-02 + chi_1_1= 0.453000000000005E+02 -.267148821144438E-03 -.392175390021599E-02 + chi_1_1= 0.454000000000005E+02 -.300291417803812E-03 -.393376739471371E-02 + chi_1_1= 0.455000000000005E+02 -.324552376863534E-03 -.395293721118417E-02 + chi_1_1= 0.456000000000005E+02 -.338338526756989E-03 -.397624080054615E-02 + chi_1_1= 0.457000000000005E+02 -.340988550119359E-03 -.400020164919655E-02 + chi_1_1= 0.458000000000005E+02 -.332956784205991E-03 -.402118011791907E-02 + chi_1_1= 0.459000000000005E+02 -.315893979772156E-03 -.403576195192865E-02 + chi_1_1= 0.460000000000005E+02 -.292566590194561E-03 -.404119722430956E-02 + chi_1_1= 0.461000000000005E+02 -.266585241577219E-03 -.403580602876547E-02 + chi_1_1= 0.462000000000005E+02 -.241965188255655E-03 -.401925300525805E-02 + chi_1_1= 0.463000000000005E+02 -.222597501718603E-03 -.399261502449358E-02 + chi_1_1= 0.464000000000005E+02 -.211742597538956E-03 -.395822145315404E-02 + chi_1_1= 0.465000000000005E+02 -.211649768089274E-03 -.391931120502684E-02 + chi_1_1= 0.466000000000005E+02 -.223361751330957E-03 -.387959577913201E-02 + chi_1_1= 0.467000000000005E+02 -.246705080192754E-03 -.384282540847282E-02 + chi_1_1= 0.468000000000005E+02 -.280421266085660E-03 -.381242991699506E-02 + chi_1_1= 0.469000000000005E+02 -.322375152007029E-03 -.379126508284152E-02 + chi_1_1= 0.470000000000005E+02 -.369783660731558E-03 -.378145852595741E-02 + chi_1_1= 0.471000000000005E+02 -.419429828101771E-03 -.378432738691318E-02 + chi_1_1= 0.472000000000005E+02 -.467851723231886E-03 -.380033488904899E-02 + chi_1_1= 0.473000000000005E+02 -.511515862016977E-03 -.382906035617644E-02 + chi_1_1= 0.474000000000005E+02 -.546996538669413E-03 -.386917234739351E-02 + chi_1_1= 0.475000000000005E+02 -.571184910673502E-03 -.391841315983323E-02 + chi_1_1= 0.476000000000005E+02 -.581543831854953E-03 -.397362152075447E-02 + chi_1_1= 0.477000000000005E+02 -.576405593174460E-03 -.403083433409356E-02 + chi_1_1= 0.478000000000005E+02 -.555281028576951E-03 -.408551119508215E-02 + chi_1_1= 0.479000000000005E+02 -.519115991651780E-03 -.413290929087484E-02 + chi_1_1= 0.480000000000005E+02 -.470408218541775E-03 -.416859706600583E-02 + chi_1_1= 0.481000000000005E+02 -.413101654624149E-03 -.418903902824862E-02 + chi_1_1= 0.482000000000005E+02 -.352218534326024E-03 -.419213233895423E-02 + chi_1_1= 0.483000000000005E+02 -.293265439157120E-03 -.417755782704068E-02 + chi_1_1= 0.484000000000005E+02 -.241528538587153E-03 -.414684371855443E-02 + chi_1_1= 0.485000000000005E+02 -.201415670576057E-03 -.410312191285705E-02 + chi_1_1= 0.486000000000005E+02 -.175985256220119E-03 -.405064792952067E-02 + chi_1_1= 0.487000000000005E+02 -.166734059708920E-03 -.399421408167589E-02 + chi_1_1= 0.488000000000006E+02 -.173633425770049E-03 -.393858933733249E-02 + chi_1_1= 0.489000000000006E+02 -.195343814364738E-03 -.388807814636709E-02 + chi_1_1= 0.490000000000006E+02 -.229517301418492E-03 -.384623240950171E-02 + chi_1_1= 0.491000000000006E+02 -.273111691286565E-03 -.381570230714110E-02 + chi_1_1= 0.492000000000006E+02 -.322670937948845E-03 -.379818577265285E-02 + chi_1_1= 0.493000000000006E+02 -.374558535613849E-03 -.379443250037334E-02 + chi_1_1= 0.494000000000006E+02 -.425154052633190E-03 -.380426936972778E-02 + chi_1_1= 0.495000000000006E+02 -.471035003381595E-03 -.382663232426579E-02 + chi_1_1= 0.496000000000006E+02 -.509166987543361E-03 -.385960932750392E-02 + chi_1_1= 0.497000000000006E+02 -.537115495966541E-03 -.390051582571251E-02 + chi_1_1= 0.498000000000006E+02 -.553274389925745E-03 -.394603399797210E-02 + chi_1_1= 0.499000000000006E+02 -.557082012732171E-03 -.399244507953041E-02 diff --git a/TDDFPT/examples/example17/reference/Bi.plot_eps.dat b/TDDFPT/examples/example17/reference/Bi.plot_eps.dat new file mode 100644 index 000000000..e4f019a86 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.plot_eps.dat @@ -0,0 +1,501 @@ +# \hbar \omega(eV) Re(1/eps) -Im(1/eps) Re(eps) Im(eps) + 0.000000000000000E+00 0.155203648548671E-01 -.931736812523183E-10 0.644314749911570E+02 -.386802615117658E-06 + 0.100000000000000E+00 0.154106434639837E-01 0.122995700645130E-02 0.644794838419474E+02 0.514624798822419E+01 + 0.200000000000000E+00 0.150807211353707E-01 0.248124249452949E-02 0.645621062229575E+02 0.106224523389008E+02 + 0.300000000000000E+00 0.145283992193654E-01 0.377654604437067E-02 0.644741857728368E+02 0.167595705189509E+02 + 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0.248746286042633E+00 + 0.497000000000006E+02 0.965482328906544E+00 0.250666241018581E+00 0.970344051648661E+00 0.251928480345137E+00 + 0.498000000000006E+02 0.964443879278659E+00 0.253591461591494E+00 0.969816053429676E+00 0.255004024337913E+00 + 0.499000000000006E+02 0.964199182797796E+00 0.256574064886971E+00 0.968547656799999E+00 0.257731196806086E+00 diff --git a/TDDFPT/examples/example17/reference/Bi.scf.in b/TDDFPT/examples/example17/reference/Bi.scf.in new file mode 100644 index 000000000..81ac6edf9 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.scf.in @@ -0,0 +1,31 @@ + &control + calculation='scf' + restart_mode='from_scratch', + prefix='Bi' + pseudo_dir = '/scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/' + outdir='/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/' + / + &system + ibrav = 5, + celldm(1) = 8.880, + celldm(4) = 0.530, + nat = 2, + ntyp = 1, + ecutwfc= 20, + ecutrho= 160, + occupations = 'smearing', + smearing = 'mv', + degauss = 0.02, + lspinorb = .true. + noncolin = .true. + / + &electrons + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES +Bi 208.98038 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} +Bi 0.235588863 0.235588863 0.235588863 +Bi -0.235588863 -0.235588863 -0.235588863 +K_POINTS {automatic} +2 2 2 0 0 0 diff --git a/TDDFPT/examples/example17/reference/Bi.scf.out b/TDDFPT/examples/example17/reference/Bi.scf.out new file mode 100644 index 000000000..fb2ddb83e --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.scf.out @@ -0,0 +1,353 @@ + + Program PWSCF v.6.4.1 starts on 13May2019 at 17:37:32 + + 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 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 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 + file Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 106 53 15 2016 718 119 + Max 107 54 16 2017 719 122 + Sum 851 431 127 16133 5751 965 + + + + bravais-lattice index = 5 + lattice parameter (alat) = 8.8800 a.u. + unit-cell volume = 472.3570 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 30.00 + number of Kohn-Sham states= 38 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 160.0000 Ry + convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = LDA ( 1 1 0 0 0 0) + Non magnetic calculation with spin-orbit + + + celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.530000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.484768 -0.279881 0.828654 ) + a(2) = ( 0.000000 0.559762 0.828654 ) + a(3) = ( -0.484768 -0.279881 0.828654 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.031421 -0.595491 0.402259 ) + b(2) = ( 0.000000 1.190983 0.402259 ) + b(3) = ( -1.031421 -0.595491 0.402259 ) + + + PseudoPot. # 1 for Bi read from file: + /scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF + MD5 check sum: 647e51ba2e523f58121758105f942527 + Pseudo is Ultrasoft + core correction, Zval = 15.0 + Generated using "atomic" code by A. Dal Corso v.6.2.2 + Using radial grid of 1283 points, 10 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 1 + l(6) = 1 + l(7) = 2 + l(8) = 2 + l(9) = 2 + l(10) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Bi 15.00 208.98038 Bi( 1.00) + + 2 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 ) + 2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 ) + + number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 + k( 2) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 3) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + k( 4) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000 + k( 5) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 6) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000 + k( 7) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000 + k( 8) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + + Dense grid: 16133 G-vectors FFT dimensions: ( 36, 36, 36) + + Smooth grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25) + + Estimated max dynamical RAM per process > 27.48 MB + + Estimated total dynamical RAM > 219.81 MB + + Check: negative core charge= -0.000001 + + Initial potential from superposition of free atoms + + starting charge 29.99866, renormalised to 30.00000 + Starting wfcs are 36 randomized atomic wfcs + 2 random wfcs + + total cpu time spent up to now is 1.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 1.6 secs + + total energy = -295.44200075 Ry + Harris-Foulkes estimate = -297.29705066 Ry + estimated scf accuracy < 2.43257564 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.11E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.9 secs + + total energy = -295.95320719 Ry + Harris-Foulkes estimate = -296.05761675 Ry + estimated scf accuracy < 0.16515870 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.51E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.2 secs + + total energy = -295.97913192 Ry + Harris-Foulkes estimate = -295.98246063 Ry + estimated scf accuracy < 0.00701031 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.34E-05, avg # of iterations = 3.2 + + total cpu time spent up to now is 2.5 secs + + total energy = -295.97978776 Ry + Harris-Foulkes estimate = -295.97998487 Ry + estimated scf accuracy < 0.00036104 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 2.9 + + total cpu time spent up to now is 2.8 secs + + total energy = -295.97986619 Ry + Harris-Foulkes estimate = -295.97987172 Ry + estimated scf accuracy < 0.00001770 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.90E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.1 secs + + total energy = -295.97986852 Ry + Harris-Foulkes estimate = -295.97986882 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.80E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.5 secs + + total energy = -295.97986867 Ry + Harris-Foulkes estimate = -295.97986869 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.54E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.8 secs + + total energy = -295.97986868 Ry + Harris-Foulkes estimate = -295.97986868 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.06E-12, avg # of iterations = 2.0 + + total cpu time spent up to now is 4.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev): + + -10.9959 -10.9959 -9.9246 -9.9246 -9.9209 -9.9209 -9.3283 -9.3283 + -8.8044 -8.8044 -8.0384 -8.0384 -7.9529 -7.9529 -7.3291 -7.3291 + -7.2886 -7.2886 -6.8733 -6.8733 -4.8031 -4.8031 1.0057 1.0057 + 6.0359 6.0359 8.0000 8.0000 9.3094 9.3094 9.6673 9.6673 + 11.9135 11.9135 12.9577 12.9577 14.7019 14.7019 + + k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): + + -10.8715 -10.8715 -10.5218 -10.5218 -10.4586 -10.4586 -10.1760 -10.1760 + -8.6731 -8.6731 -8.4339 -8.4339 -8.4224 -8.4224 -8.0287 -8.0287 + -7.8776 -7.8776 -7.6824 -7.6824 -3.0272 -3.0272 -1.9872 -1.9872 + 6.2304 6.2304 7.1136 7.1136 8.7547 8.7547 9.0081 9.0081 + 12.0897 12.0897 12.2552 12.2552 16.6493 16.6493 + + k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): + + -10.6043 -10.6043 -10.4877 -10.4877 -10.0033 -10.0033 -9.9312 -9.9312 + -8.4462 -8.4462 -8.3418 -8.3418 -7.8567 -7.8567 -7.7232 -7.7232 + -7.6282 -7.6282 -7.5411 -7.5411 -2.9578 -2.9578 -1.4898 -1.4898 + 5.0152 5.0152 5.2261 5.2261 7.4948 7.4948 10.4388 10.4388 + 14.4325 14.4325 15.3745 15.3745 16.3629 16.3629 + + k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev): + + -10.4136 -10.4136 -10.3201 -10.3201 -10.2156 -10.2156 -10.0317 -10.0317 + -8.4130 -8.4130 -8.3046 -8.3046 -7.9460 -7.9460 -7.7622 -7.7622 + -7.5255 -7.5255 -7.5141 -7.5141 -3.1400 -3.1400 -2.0710 -2.0710 + 6.4781 6.4781 7.3125 7.3125 9.1272 9.1272 9.2143 9.2143 + 12.2490 12.2490 12.3995 12.3995 16.5934 16.5934 + + k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): + + -10.7677 -10.7677 -10.7289 -10.7289 -10.3167 -10.3167 -10.2723 -10.2723 + -8.6274 -8.6274 -8.5802 -8.5802 -8.2478 -8.2478 -8.0861 -8.0861 + -7.8040 -7.8040 -7.7140 -7.7140 -3.2915 -3.2915 -1.5945 -1.5945 + 6.0923 6.0923 7.0630 7.0630 8.6548 8.6548 9.1702 9.1702 + 11.8731 11.8731 12.3492 12.3492 16.4508 16.4508 + + k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev): + + -10.7551 -10.7551 -10.6574 -10.6574 -10.5279 -10.5279 -10.1863 -10.1863 + -8.6801 -8.6801 -8.4720 -8.4720 -8.3337 -8.3337 -7.9462 -7.9462 + -7.9323 -7.9323 -7.6108 -7.6108 -4.1367 -4.1367 0.0283 0.0283 + 6.1791 6.1791 6.2767 6.2767 8.1252 8.1252 9.9538 9.9538 + 11.0107 11.0107 11.1314 11.1314 15.8861 15.8861 + + k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev): + + -11.0168 -11.0168 -10.1525 -10.1525 -10.1138 -10.1138 -9.6824 -9.6824 + -8.6627 -8.6627 -8.1559 -8.1559 -8.0811 -8.0811 -7.7518 -7.7518 + -7.6386 -7.6386 -7.2920 -7.2920 -2.9795 -2.9795 -1.5060 -1.5060 + 5.0690 5.0690 5.4469 5.4469 7.2764 7.2764 10.4984 10.4984 + 14.2023 14.2023 15.2254 15.2254 16.1705 16.1705 + + k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): + + -10.8723 -10.8723 -10.2828 -10.2828 -10.2405 -10.2405 -9.6647 -9.6647 + -8.5995 -8.5995 -8.1478 -8.1478 -8.0807 -8.0807 -7.7626 -7.7626 + -7.6095 -7.6095 -7.3098 -7.3098 -3.1822 -3.1822 -1.1129 -1.1129 + 4.8582 4.8582 5.1283 5.1283 7.6587 7.6587 10.2271 10.2271 + 14.6813 14.6813 15.1822 15.1822 16.5699 16.5699 + + the Fermi energy is 9.1404 ev + +! total energy = -295.97986868 Ry + Harris-Foulkes estimate = -295.97986868 Ry + estimated scf accuracy < 2.8E-11 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = -101.23533940 Ry + hartree contribution = 68.62377907 Ry + xc contribution = -61.78800184 Ry + ewald contribution = -201.57852062 Ry + smearing contrib. (-TS) = -0.00178588 Ry + + convergence has been achieved in 9 iterations + + Writing output data file Bi.save/ + + init_run : 0.21s CPU 0.23s WALL ( 1 calls) + electrons : 3.02s CPU 3.16s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.11s CPU 0.11s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.91s CPU 2.02s WALL ( 9 calls) + sum_band : 0.64s CPU 0.66s WALL ( 9 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls) + newd : 0.43s CPU 0.43s WALL ( 10 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.01s WALL ( 152 calls) + cegterg : 1.80s CPU 1.90s WALL ( 72 calls) + + Called by sum_band: + sum_band:bec : 0.12s CPU 0.13s WALL ( 72 calls) + addusdens : 0.24s CPU 0.24s WALL ( 9 calls) + + Called by *egterg: + h_psi : 1.14s CPU 1.18s WALL ( 257 calls) + s_psi : 0.11s CPU 0.09s WALL ( 257 calls) + g_psi : 0.01s CPU 0.01s WALL ( 177 calls) + cdiaghg : 0.43s CPU 0.50s WALL ( 249 calls) + + Called by h_psi: + h_psi:pot : 1.13s CPU 1.18s WALL ( 257 calls) + h_psi:calbec : 0.03s CPU 0.04s WALL ( 257 calls) + vloc_psi : 1.02s CPU 1.04s WALL ( 257 calls) + add_vuspsi : 0.08s CPU 0.10s WALL ( 257 calls) + + General routines + calbec : 0.04s CPU 0.05s WALL ( 329 calls) + fft : 0.02s CPU 0.02s WALL ( 139 calls) + ffts : 0.01s CPU 0.01s WALL ( 76 calls) + fftw : 1.07s CPU 1.07s WALL ( 35816 calls) + interpolate : 0.01s CPU 0.01s WALL ( 40 calls) + + Parallel routines + fft_scatt_xy : 0.16s CPU 0.14s WALL ( 36031 calls) + fft_scatt_yz : 0.51s CPU 0.48s WALL ( 36031 calls) + + PWSCF : 4.19s CPU 4.34s WALL + + + This run was terminated on: 17:37:36 13May2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/TDDFPT/examples/example17/reference/Bi.tddfpt.in b/TDDFPT/examples/example17/reference/Bi.tddfpt.in new file mode 100644 index 000000000..0dcf328c7 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.tddfpt.in @@ -0,0 +1,12 @@ + &lr_input + prefix = 'Bi', + outdir = '/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/', + restart_step = 250, + restart = .false. + / + &lr_control + itermax = 500, + q1 = 0.000, + q2 = 0.000, + q3 = 0.150 + / diff --git a/TDDFPT/examples/example17/reference/Bi.tddfpt.out b/TDDFPT/examples/example17/reference/Bi.tddfpt.out new file mode 100644 index 000000000..86db912ab --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.tddfpt.out @@ -0,0 +1,3463 @@ + + Program turboEELS v.6.4.1 starts on 13May2019 at 17:37:36 + + 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 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + + Reading data from directory: + /scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/Bi.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = PZ ( 1 1 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + file Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 106 53 15 2016 718 119 + Max 107 54 16 2017 719 122 + Sum 851 431 127 16133 5751 965 + + + Check: negative core charge= -0.000001 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + ---------------------------------------- + + Please cite this project as: + + I. Timrov, N. Vast, R. Gebauer, and S. Baroni, + Electron energy loss and inelastic x-ray scattering cross sections + from time-dependent density-functional perturbation theory + Phys. Rev. B 88, 064301 (2013); ibid. 91, 139901 (2015). + + and + + I. Timrov, N. Vast, R. Gebauer, and S. Baroni, + turboEELS - A code for the simulation of the electron energy loss and + inelastic X-ray scattering spectra using the Liouville - Lanczos approach + to time-dependent density-functional perturbation theory + Comp. Phys. Commun. 196, 460 (2015). + + ---------------------------------------- + + Using the TDDFT approximation. + + Using the pseudo-Hermitian Lanczos algorithm. + + Ultrasoft (Vanderbilt) Pseudopotentials + + ------------ Nscf calculation --------------- + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 106 53 15 2016 718 119 + Max 107 54 16 2017 719 122 + Sum 851 431 127 16133 5751 965 + + + + bravais-lattice index = 5 + lattice parameter (alat) = 8.8800 a.u. + unit-cell volume = 472.3570 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 30.00 + number of Kohn-Sham states= 38 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 160.0000 Ry + Exchange-correlation = PZ ( 1 1 0 0 0 0) + Non magnetic calculation with spin-orbit + + + celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.530000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.484768 -0.279881 0.828654 ) + a(2) = ( 0.000000 0.559762 0.828654 ) + a(3) = ( -0.484768 -0.279881 0.828654 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.031421 -0.595491 0.402259 ) + b(2) = ( 0.000000 1.190983 0.402259 ) + b(3) = ( -1.031421 -0.595491 0.402259 ) + + + PseudoPot. # 1 for Bi read from file: + /scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF + MD5 check sum: 647e51ba2e523f58121758105f942527 + Pseudo is Ultrasoft + core correction, Zval = 15.0 + Generated using "atomic" code by A. Dal Corso v.6.2.2 + Using radial grid of 1283 points, 10 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 1 + l(6) = 1 + l(7) = 2 + l(8) = 2 + l(9) = 2 + l(10) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Bi 15.00 208.98038 Bi( 1.00) + + 2 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 ) + 2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 ) + + number of k points= 16 mv smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0000000 + k( 3) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 4) = ( 0.5157106 0.2977457 -0.0511295), wk = 0.0000000 + k( 5) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + k( 6) = ( 0.5157106 -0.2977457 -0.2522590), wk = 0.0000000 + k( 7) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000 + k( 8) = ( 0.0000000 0.0000000 -0.4533885), wk = 0.0000000 + k( 9) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 10) = ( -0.5157106 0.2977457 -0.0511295), wk = 0.0000000 + k( 11) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000 + k( 12) = ( 0.0000000 -0.5954913 -0.0511295), wk = 0.0000000 + k( 13) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000 + k( 14) = ( 0.0000000 0.5954913 -0.2522590), wk = 0.0000000 + k( 15) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + k( 16) = ( -0.5157106 -0.2977457 -0.2522590), wk = 0.0000000 + + Dense grid: 16133 G-vectors FFT dimensions: ( 36, 36, 36) + + Smooth grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25) + + Estimated max dynamical RAM per process > 24.40 MB + + Estimated total dynamical RAM > 195.19 MB + + Check: negative core charge= -0.000001 + + The potential is recalculated from file : + /scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/tmp_eels/Bi.save/charge-density + + Starting wfcs are 36 atomic + 2 random wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 3.33E-11, avg # of iterations = 22.9 + + total cpu time spent up to now is -1.0 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev): + + -10.9959 -10.9959 -9.9246 -9.9246 -9.9209 -9.9209 -9.3283 -9.3283 + -8.8044 -8.8044 -8.0385 -8.0385 -7.9529 -7.9529 -7.3291 -7.3291 + -7.2886 -7.2886 -6.8733 -6.8733 -4.8031 -4.8031 1.0057 1.0057 + 6.0359 6.0359 8.0000 8.0000 9.3094 9.3094 9.6673 9.6673 + 11.9135 11.9135 12.9577 12.9577 14.7019 14.7019 + + k = 0.0000 0.0000 0.1500 ( 707 PWs) bands (ev): + + -10.2239 -10.2239 -9.9301 -9.9301 -9.6788 -9.6788 -9.1308 -9.1308 + -8.0698 -8.0698 -7.8364 -7.8364 -7.6829 -7.6829 -7.5396 -7.5396 + -7.1874 -7.1874 -6.7781 -6.7781 -4.6620 -4.6620 0.6227 0.6227 + 6.1689 6.1689 7.8293 7.8293 9.1768 9.1768 9.9203 9.9203 + 11.8979 11.8979 12.6471 12.6471 14.8986 14.8986 + + k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): + + -10.8715 -10.8715 -10.5218 -10.5218 -10.4586 -10.4586 -10.1760 -10.1760 + -8.6732 -8.6732 -8.4339 -8.4339 -8.4224 -8.4224 -8.0288 -8.0288 + -7.8776 -7.8776 -7.6824 -7.6824 -3.0272 -3.0272 -1.9872 -1.9872 + 6.2304 6.2304 7.1136 7.1136 8.7547 8.7547 9.0081 9.0081 + 12.0897 12.0897 12.2552 12.2552 16.6493 16.6493 + + k = 0.5157 0.2977-0.0511 ( 722 PWs) bands (ev): + + -10.8190 -10.8190 -10.4940 -10.4940 -10.3235 -10.3235 -10.1365 -10.1365 + -8.5723 -8.5723 -8.4007 -8.4007 -8.2766 -8.2766 -8.0798 -8.0798 + -7.7555 -7.7555 -7.5020 -7.5020 -3.0868 -3.0868 -1.8173 -1.8173 + 5.6156 5.6156 7.0684 7.0684 8.4215 8.4215 9.7570 9.7570 + 12.1369 12.1369 12.7661 12.7661 15.6105 15.6105 + + k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): + + -10.6044 -10.6044 -10.4877 -10.4877 -10.0034 -10.0034 -9.9312 -9.9312 + -8.4462 -8.4462 -8.3418 -8.3418 -7.8567 -7.8567 -7.7232 -7.7232 + -7.6282 -7.6282 -7.5411 -7.5411 -2.9578 -2.9578 -1.4898 -1.4898 + 5.0152 5.0152 5.2261 5.2261 7.4948 7.4948 10.4388 10.4388 + 14.4325 14.4325 15.3745 15.3745 16.3629 16.3629 + + k = 0.5157-0.2977-0.2523 ( 718 PWs) bands (ev): + + -10.8269 -10.8269 -10.4123 -10.4123 -10.1046 -10.1046 -9.8025 -9.8025 + -8.5780 -8.5780 -8.3431 -8.3431 -8.0454 -8.0454 -7.8900 -7.8900 + -7.7308 -7.7308 -7.5198 -7.5198 -3.0239 -3.0239 -1.4668 -1.4668 + 4.6955 4.6955 5.8431 5.8431 7.6231 7.6231 10.6771 10.6771 + 13.4236 13.4236 14.9301 14.9301 16.1378 16.1378 + + k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev): + + -10.4136 -10.4136 -10.3201 -10.3201 -10.2156 -10.2156 -10.0317 -10.0317 + -8.4131 -8.4131 -8.3046 -8.3046 -7.9460 -7.9460 -7.7622 -7.7622 + -7.5255 -7.5255 -7.5142 -7.5142 -3.1401 -3.1401 -2.0710 -2.0710 + 6.4781 6.4781 7.3125 7.3125 9.1272 9.1272 9.2143 9.2143 + 12.2490 12.2490 12.3995 12.3995 16.5934 16.5934 + + k = 0.0000 0.0000-0.4534 ( 715 PWs) bands (ev): + + -10.3659 -10.3659 -10.2072 -10.2072 -10.0513 -10.0513 -9.7752 -9.7752 + -8.2850 -8.2850 -8.0695 -8.0695 -7.9263 -7.9263 -7.7122 -7.7122 + -7.5775 -7.5775 -7.4268 -7.4268 -3.6454 -3.6454 -1.3932 -1.3932 + 6.4749 6.4749 7.3541 7.3541 8.9852 8.9852 9.5664 9.5664 + 12.1206 12.1206 12.4740 12.4740 15.7071 15.7071 + + k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): + + -10.7677 -10.7677 -10.7290 -10.7290 -10.3167 -10.3167 -10.2723 -10.2723 + -8.6274 -8.6274 -8.5802 -8.5802 -8.2478 -8.2478 -8.0861 -8.0861 + -7.8040 -7.8040 -7.7141 -7.7141 -3.2915 -3.2915 -1.5945 -1.5945 + 6.0923 6.0923 7.0630 7.0630 8.6548 8.6548 9.1702 9.1702 + 11.8731 11.8731 12.3492 12.3492 16.4507 16.4507 + + k =-0.5157 0.2977-0.0511 ( 722 PWs) bands (ev): + + -10.7573 -10.7573 -10.6091 -10.6091 -10.3631 -10.3631 -10.1560 -10.1560 + -8.5518 -8.5518 -8.3488 -8.3488 -8.2407 -8.2407 -8.1200 -8.1200 + -7.7162 -7.7162 -7.5005 -7.5005 -3.2702 -3.2702 -1.5408 -1.5408 + 5.4688 5.4688 7.1285 7.1285 8.4919 8.4919 9.6099 9.6099 + 11.9932 11.9932 12.9345 12.9345 15.5722 15.5722 + + k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev): + + -10.7551 -10.7551 -10.6575 -10.6575 -10.5279 -10.5279 -10.1864 -10.1864 + -8.6801 -8.6801 -8.4720 -8.4720 -8.3337 -8.3337 -7.9462 -7.9462 + -7.9323 -7.9323 -7.6108 -7.6108 -4.1367 -4.1367 0.0283 0.0283 + 6.1791 6.1791 6.2767 6.2767 8.1252 8.1252 9.9538 9.9538 + 11.0107 11.0107 11.1314 11.1314 15.8861 15.8861 + + k = 0.0000-0.5955-0.0511 ( 722 PWs) bands (ev): + + -10.7680 -10.7680 -10.5967 -10.5967 -10.2924 -10.2924 -10.0511 -10.0511 + -8.5589 -8.5589 -8.4259 -8.4259 -8.2618 -8.2618 -8.0802 -8.0802 + -7.9320 -7.9320 -7.4219 -7.4219 -4.0286 -4.0286 -0.1045 -0.1045 + 5.3365 5.3365 6.7367 6.7367 8.1434 8.1434 9.8807 9.8807 + 10.9931 10.9931 12.3183 12.3183 15.5694 15.5694 + + k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev): + + -11.0168 -11.0168 -10.1525 -10.1525 -10.1139 -10.1139 -9.6824 -9.6824 + -8.6627 -8.6627 -8.1559 -8.1559 -8.0811 -8.0811 -7.7518 -7.7518 + -7.6386 -7.6386 -7.2921 -7.2921 -2.9795 -2.9795 -1.5060 -1.5060 + 5.0690 5.0690 5.4469 5.4469 7.2764 7.2764 10.4984 10.4984 + 14.2023 14.2023 15.2254 15.2254 16.1705 16.1705 + + k = 0.0000 0.5955-0.2523 ( 718 PWs) bands (ev): + + -10.6882 -10.6882 -10.3729 -10.3729 -10.0831 -10.0831 -9.9847 -9.9847 + -8.4816 -8.4816 -8.2564 -8.2564 -8.0461 -8.0461 -7.9336 -7.9336 + -7.7587 -7.7587 -7.6823 -7.6823 -3.2673 -3.2673 -1.1454 -1.1454 + 4.8909 4.8909 5.7154 5.7154 7.5088 7.5088 10.5450 10.5450 + 13.6641 13.6641 14.1830 14.1830 16.0881 16.0881 + + k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): + + -10.8723 -10.8723 -10.2828 -10.2828 -10.2405 -10.2405 -9.6647 -9.6647 + -8.5995 -8.5995 -8.1478 -8.1478 -8.0808 -8.0808 -7.7626 -7.7626 + -7.6095 -7.6095 -7.3099 -7.3099 -3.1822 -3.1822 -1.1129 -1.1129 + 4.8582 4.8582 5.1283 5.1283 7.6587 7.6587 10.2271 10.2271 + 14.6813 14.6813 15.1822 15.1822 16.5699 16.5699 + + k =-0.5157-0.2977-0.2523 ( 718 PWs) bands (ev): + + -10.9229 -10.9229 -10.4510 -10.4510 -10.0490 -10.0490 -9.6931 -9.6931 + -8.6885 -8.6885 -8.3771 -8.3771 -8.1432 -8.1432 -7.8862 -7.8862 + -7.6244 -7.6244 -7.4227 -7.4227 -3.1739 -3.1739 -1.2125 -1.2125 + 4.6633 4.6633 5.6725 5.6725 7.7656 7.7656 10.4922 10.4922 + 13.6302 13.6302 14.7960 14.7960 16.2047 16.2047 + + the Fermi energy is 9.1404 ev + + Writing output data file Bi.save/ + + + + bravais-lattice index = 5 + lattice parameter (a_0) = 8.8800 a.u. + unit-cell volume = 472.3570 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 20.0000 Ry + charge density cut-off = 160.0000 Ry + Exchange-correlation = PZ ( 1 1 0 0 0 0) + Non magnetic calculation with spin-orbit + + celldm(1)= 8.88000 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.53000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.4848 -0.2799 0.8287 ) + a(2) = ( 0.0000 0.5598 0.8287 ) + a(3) = ( -0.4848 -0.2799 0.8287 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( 1.0314 -0.5955 0.4023 ) + b(2) = ( 0.0000 1.1910 0.4023 ) + b(3) = ( -1.0314 -0.5955 0.4023 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 Bi 208.9804 tau( 1) = ( 0.23559 0.23559 0.23559 ) + 2 Bi 208.9804 tau( 2) = ( -0.23559 -0.23559 -0.23559 ) + + Linear response calculation for + q = ( 0.0000000 0.0000000 0.1500000 ) + + No symmetry! + 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 ) + + + G cutoff = 319.5848 ( 2017 G-vectors) FFT grid: ( 36, 36, 36) + G cutoff = 159.7924 ( 719 G-vectors) smooth grid: ( 25, 25, 25) + + number of k points= 16 mv smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0000000 + k( 3) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 4) = ( 0.5157106 0.2977457 -0.0511295), wk = 0.0000000 + k( 5) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + k( 6) = ( 0.5157106 -0.2977457 -0.2522590), wk = 0.0000000 + k( 7) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000 + k( 8) = ( 0.0000000 0.0000000 -0.4533885), wk = 0.0000000 + k( 9) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000 + k( 10) = ( -0.5157106 0.2977457 -0.0511295), wk = 0.0000000 + k( 11) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000 + k( 12) = ( 0.0000000 -0.5954913 -0.0511295), wk = 0.0000000 + k( 13) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000 + k( 14) = ( 0.0000000 0.5954913 -0.2522590), wk = 0.0000000 + k( 15) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 + k( 16) = ( -0.5157106 -0.2977457 -0.2522590), wk = 0.0000000 + + PseudoPot. # 1 for Bi read from file: + /scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF + MD5 check sum: 647e51ba2e523f58121758105f942527 + Pseudo is Ultrasoft + core correction, Zval = 15.0 + Generated using "atomic" code by A. Dal Corso v.6.2.2 + Using radial grid of 1283 points, 10 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 1 + l(6) = 1 + l(7) = 2 + l(8) = 2 + l(9) = 2 + l(10) = 2 + Q(r) pseudized with 0 coefficients + + + + + LANCZOS LINEAR-RESPONSE SPECTRUM CALCULATION + + Number of Lanczos iterations = 500 + + Lanczos iteration: 1 + alpha(00000001)= 0.000000 + beta (00000001)= 1.117021 + gamma(00000001)= 1.117021 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 2 + alpha(00000002)= 0.000000 + beta (00000002)= 14.975773 + gamma(00000002)= 14.975773 + z1= 1 0.675294936000558E-01 0.196199637464599E-09 + + Lanczos iteration: 3 + alpha(00000003)= 0.000000 + beta (00000003)= 11.682840 + gamma(00000003)= 11.682840 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 4 + alpha(00000004)= 0.000000 + beta (00000004)= 8.359413 + gamma(00000004)= 8.359413 + z1= 1 -0.103027895350180E+00 -0.372083498895717E-09 + + Lanczos iteration: 5 + alpha(00000005)= 0.000000 + beta (00000005)= 8.602691 + gamma(00000005)= 8.602691 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 6 + alpha(00000006)= 0.000000 + beta (00000006)= 10.405770 + gamma(00000006)= 10.405770 + z1= 1 0.921894461279857E-01 0.135560830349827E-09 + + Lanczos iteration: 7 + alpha(00000007)= 0.000000 + beta (00000007)= 10.482519 + gamma(00000007)= 10.482519 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 8 + alpha(00000008)= 0.000000 + beta (00000008)= 10.870085 + gamma(00000008)= 10.870085 + z1= 1 -0.815255687162582E-01 -0.253416201998957E-09 + + Lanczos iteration: 9 + alpha(00000009)= 0.000000 + beta (00000009)= 9.886634 + gamma(00000009)= 9.886634 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 10 + alpha(00000010)= 0.000000 + beta (00000010)= 10.891087 + gamma(00000010)= 10.891087 + z1= 1 0.747788222639521E-01 0.327471134839640E-09 + + Lanczos iteration: 11 + alpha(00000011)= 0.000000 + beta (00000011)= 10.549726 + gamma(00000011)= 10.549726 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 12 + alpha(00000012)= 0.000000 + beta (00000012)= 10.011775 + gamma(00000012)= 10.011775 + z1= 1 -0.810165185284649E-01 -0.192156787765565E-09 + + Lanczos iteration: 13 + alpha(00000013)= 0.000000 + beta (00000013)= 10.169929 + gamma(00000013)= 10.169929 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 14 + alpha(00000014)= 0.000000 + beta (00000014)= 10.553807 + gamma(00000014)= 10.553807 + z1= 1 0.772136907680469E-01 -0.135394271461004E-09 + + Lanczos iteration: 15 + alpha(00000015)= 0.000000 + beta (00000015)= 10.037150 + gamma(00000015)= 10.037150 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 16 + alpha(00000016)= 0.000000 + beta (00000016)= 10.611700 + gamma(00000016)= 10.611700 + z1= 1 -0.735618711342726E-01 0.194935933221473E-09 + + Lanczos iteration: 17 + alpha(00000017)= 0.000000 + beta (00000017)= 10.578844 + gamma(00000017)= 10.578844 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 18 + alpha(00000018)= 0.000000 + beta (00000018)= 10.390034 + gamma(00000018)= 10.390034 + z1= 1 0.768210905237476E-01 -0.467599014293392E-09 + + Lanczos iteration: 19 + alpha(00000019)= 0.000000 + beta (00000019)= 10.222472 + gamma(00000019)= 10.222472 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 20 + alpha(00000020)= 0.000000 + beta (00000020)= 10.818626 + gamma(00000020)= 10.818626 + z1= 1 -0.722599568217088E-01 0.621441548360449E-09 + + Lanczos iteration: 21 + alpha(00000021)= 0.000000 + beta (00000021)= 9.935769 + gamma(00000021)= 9.935769 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 22 + alpha(00000022)= 0.000000 + beta (00000022)= 10.777211 + gamma(00000022)= 10.777211 + z1= 1 0.679547692641067E-01 -0.346894091308334E-09 + + Lanczos iteration: 23 + alpha(00000023)= 0.000000 + beta (00000023)= 10.358422 + gamma(00000023)= 10.358422 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 24 + alpha(00000024)= 0.000000 + beta (00000024)= 10.653118 + gamma(00000024)= 10.653118 + z1= 1 -0.668138854629188E-01 0.131182009214913E-09 + + Lanczos iteration: 25 + alpha(00000025)= 0.000000 + beta (00000025)= 9.937474 + gamma(00000025)= 9.937474 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 26 + alpha(00000026)= 0.000000 + beta (00000026)= 10.997287 + gamma(00000026)= 10.997287 + z1= 1 0.590914874106871E-01 -0.143183578498786E-10 + + Lanczos iteration: 27 + alpha(00000027)= 0.000000 + beta (00000027)= 10.034309 + gamma(00000027)= 10.034309 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 28 + alpha(00000028)= 0.000000 + beta (00000028)= 10.793034 + gamma(00000028)= 10.793034 + z1= 1 -0.560347779680034E-01 0.899431133946841E-10 + + Lanczos iteration: 29 + alpha(00000029)= 0.000000 + beta (00000029)= 10.094219 + gamma(00000029)= 10.094219 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 30 + alpha(00000030)= 0.000000 + beta (00000030)= 11.019053 + gamma(00000030)= 11.019053 + z1= 1 0.537134365398618E-01 -0.176218155515604E-09 + + Lanczos iteration: 31 + alpha(00000031)= 0.000000 + beta (00000031)= 9.826615 + gamma(00000031)= 9.826615 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 32 + alpha(00000032)= 0.000000 + beta (00000032)= 10.874699 + gamma(00000032)= 10.874699 + z1= 1 -0.486070042925585E-01 0.240077866452894E-09 + + Lanczos iteration: 33 + alpha(00000033)= 0.000000 + beta (00000033)= 9.910335 + gamma(00000033)= 9.910335 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 34 + alpha(00000034)= 0.000000 + beta (00000034)= 10.828055 + gamma(00000034)= 10.828055 + z1= 1 0.416330791435963E-01 -0.402223510878758E-09 + + Lanczos iteration: 35 + alpha(00000035)= 0.000000 + beta (00000035)= 10.148867 + gamma(00000035)= 10.148867 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 36 + alpha(00000036)= 0.000000 + beta (00000036)= 10.859583 + gamma(00000036)= 10.859583 + z1= 1 -0.416450534030754E-01 0.509873264264074E-09 + + Lanczos iteration: 37 + alpha(00000037)= 0.000000 + beta (00000037)= 9.939705 + gamma(00000037)= 9.939705 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 38 + alpha(00000038)= 0.000000 + beta (00000038)= 10.733818 + gamma(00000038)= 10.733818 + z1= 1 0.408597291195072E-01 -0.363132445937135E-09 + + Lanczos iteration: 39 + alpha(00000039)= 0.000000 + beta (00000039)= 9.835567 + gamma(00000039)= 9.835567 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 40 + alpha(00000040)= 0.000000 + beta (00000040)= 10.937298 + gamma(00000040)= 10.937298 + z1= 1 -0.354635043867056E-01 0.284077018209904E-09 + + Lanczos iteration: 41 + alpha(00000041)= 0.000000 + beta (00000041)= 10.262275 + gamma(00000041)= 10.262275 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 42 + alpha(00000042)= 0.000000 + beta (00000042)= 10.629004 + gamma(00000042)= 10.629004 + z1= 1 0.338207502838337E-01 -0.146873467703109E-09 + + Lanczos iteration: 43 + alpha(00000043)= 0.000000 + beta (00000043)= 9.784392 + gamma(00000043)= 9.784392 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 44 + alpha(00000044)= 0.000000 + beta (00000044)= 10.852569 + gamma(00000044)= 10.852569 + z1= 1 -0.304078570120613E-01 -0.227004752225113E-10 + + Lanczos iteration: 45 + alpha(00000045)= 0.000000 + beta (00000045)= 10.290108 + gamma(00000045)= 10.290108 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 46 + alpha(00000046)= 0.000000 + beta (00000046)= 10.661797 + gamma(00000046)= 10.661797 + z1= 1 0.292564098332146E-01 -0.498847041928115E-10 + + Lanczos iteration: 47 + alpha(00000047)= 0.000000 + beta (00000047)= 10.155233 + gamma(00000047)= 10.155233 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 48 + alpha(00000048)= 0.000000 + beta (00000048)= 10.756737 + gamma(00000048)= 10.756737 + z1= 1 -0.307898857554003E-01 -0.581640327535719E-10 + + Lanczos iteration: 49 + alpha(00000049)= 0.000000 + beta (00000049)= 9.998293 + gamma(00000049)= 9.998293 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 50 + alpha(00000050)= 0.000000 + beta (00000050)= 10.830172 + gamma(00000050)= 10.830172 + z1= 1 0.295093026119521E-01 0.181546312708671E-09 + + Lanczos iteration: 51 + alpha(00000051)= 0.000000 + beta (00000051)= 10.369499 + gamma(00000051)= 10.369499 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 52 + alpha(00000052)= 0.000000 + beta (00000052)= 10.548723 + gamma(00000052)= 10.548723 + z1= 1 -0.272211712110387E-01 -0.946329343622728E-10 + + Lanczos iteration: 53 + alpha(00000053)= 0.000000 + beta (00000053)= 10.095494 + gamma(00000053)= 10.095494 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 54 + alpha(00000054)= 0.000000 + beta (00000054)= 10.831637 + gamma(00000054)= 10.831637 + z1= 1 0.246053882885928E-01 0.931606479039429E-10 + + Lanczos iteration: 55 + alpha(00000055)= 0.000000 + beta (00000055)= 10.212581 + gamma(00000055)= 10.212581 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 56 + alpha(00000056)= 0.000000 + beta (00000056)= 10.641473 + gamma(00000056)= 10.641473 + z1= 1 -0.220949956230556E-01 -0.913327394094809E-10 + + Lanczos iteration: 57 + alpha(00000057)= 0.000000 + beta (00000057)= 10.195901 + gamma(00000057)= 10.195901 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 58 + alpha(00000058)= 0.000000 + beta (00000058)= 10.581843 + gamma(00000058)= 10.581843 + z1= 1 0.219388095891062E-01 0.570576355734815E-10 + + Lanczos iteration: 59 + alpha(00000059)= 0.000000 + beta (00000059)= 9.972515 + gamma(00000059)= 9.972515 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 60 + alpha(00000060)= 0.000000 + beta (00000060)= 10.672592 + gamma(00000060)= 10.672592 + z1= 1 -0.235449167037507E-01 0.641881919625608E-10 + + Lanczos iteration: 61 + alpha(00000061)= 0.000000 + beta (00000061)= 10.303427 + gamma(00000061)= 10.303427 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 62 + alpha(00000062)= 0.000000 + beta (00000062)= 10.614342 + gamma(00000062)= 10.614342 + z1= 1 0.231525404335260E-01 0.124597497724583E-09 + + Lanczos iteration: 63 + alpha(00000063)= 0.000000 + beta (00000063)= 10.188011 + gamma(00000063)= 10.188011 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 64 + alpha(00000064)= 0.000000 + beta (00000064)= 10.679773 + gamma(00000064)= 10.679773 + z1= 1 -0.220918486844167E-01 -0.488327147016060E-09 + + Lanczos iteration: 65 + alpha(00000065)= 0.000000 + beta (00000065)= 10.077626 + gamma(00000065)= 10.077626 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 66 + alpha(00000066)= 0.000000 + beta (00000066)= 10.728565 + gamma(00000066)= 10.728565 + z1= 1 0.217706535247135E-01 0.251428878371695E-09 + + Lanczos iteration: 67 + alpha(00000067)= 0.000000 + beta (00000067)= 10.309872 + gamma(00000067)= 10.309872 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 68 + alpha(00000068)= 0.000000 + beta (00000068)= 10.640627 + gamma(00000068)= 10.640627 + z1= 1 -0.202991258706292E-01 -0.904170462900065E-10 + + Lanczos iteration: 69 + alpha(00000069)= 0.000000 + beta (00000069)= 10.248691 + gamma(00000069)= 10.248691 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 70 + alpha(00000070)= 0.000000 + beta (00000070)= 10.684002 + gamma(00000070)= 10.684002 + z1= 1 0.188080619436602E-01 0.432291973187027E-09 + + Lanczos iteration: 71 + alpha(00000071)= 0.000000 + beta (00000071)= 10.150611 + gamma(00000071)= 10.150611 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 72 + alpha(00000072)= 0.000000 + beta (00000072)= 10.611218 + gamma(00000072)= 10.611218 + z1= 1 -0.175144626567072E-01 -0.615886384484210E-09 + + Lanczos iteration: 73 + alpha(00000073)= 0.000000 + beta (00000073)= 10.138978 + gamma(00000073)= 10.138978 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 74 + alpha(00000074)= 0.000000 + beta (00000074)= 10.686743 + gamma(00000074)= 10.686743 + z1= 1 0.175743797813968E-01 0.622451604880480E-09 + + Lanczos iteration: 75 + alpha(00000075)= 0.000000 + beta (00000075)= 10.173201 + gamma(00000075)= 10.173201 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 76 + alpha(00000076)= 0.000000 + beta (00000076)= 10.553359 + gamma(00000076)= 10.553359 + z1= 1 -0.171629367514345E-01 -0.782562689959277E-09 + + Lanczos iteration: 77 + alpha(00000077)= 0.000000 + beta (00000077)= 10.168453 + gamma(00000077)= 10.168453 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 78 + alpha(00000078)= 0.000000 + beta (00000078)= 10.637164 + gamma(00000078)= 10.637164 + z1= 1 0.159412150171095E-01 0.111786536766713E-08 + + Lanczos iteration: 79 + alpha(00000079)= 0.000000 + beta (00000079)= 10.201603 + gamma(00000079)= 10.201603 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 80 + alpha(00000080)= 0.000000 + beta (00000080)= 10.519195 + gamma(00000080)= 10.519195 + z1= 1 -0.154299152718323E-01 -0.107759374197398E-08 + + Lanczos iteration: 81 + alpha(00000081)= 0.000000 + beta (00000081)= 10.296821 + gamma(00000081)= 10.296821 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 82 + alpha(00000082)= 0.000000 + beta (00000082)= 10.621482 + gamma(00000082)= 10.621482 + z1= 1 0.145057987881811E-01 0.905255529212175E-09 + + Lanczos iteration: 83 + alpha(00000083)= 0.000000 + beta (00000083)= 10.309325 + gamma(00000083)= 10.309325 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 84 + alpha(00000084)= 0.000000 + beta (00000084)= 10.525941 + gamma(00000084)= 10.525941 + z1= 1 -0.132614419816456E-01 -0.885817351885409E-09 + + Lanczos iteration: 85 + alpha(00000085)= 0.000000 + beta (00000085)= 10.306330 + gamma(00000085)= 10.306330 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 86 + alpha(00000086)= 0.000000 + beta (00000086)= 10.317336 + gamma(00000086)= 10.317336 + z1= 1 0.115884814080686E-01 0.122221830389171E-08 + + Lanczos iteration: 87 + alpha(00000087)= 0.000000 + beta (00000087)= 10.270401 + gamma(00000087)= 10.270401 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 88 + alpha(00000088)= 0.000000 + beta (00000088)= 10.603240 + gamma(00000088)= 10.603240 + z1= 1 -0.112645500066886E-01 -0.119735931067595E-08 + + Lanczos iteration: 89 + alpha(00000089)= 0.000000 + beta (00000089)= 10.358372 + gamma(00000089)= 10.358372 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 90 + alpha(00000090)= 0.000000 + beta (00000090)= 10.433508 + gamma(00000090)= 10.433508 + z1= 1 0.117726781040784E-01 0.110378515336923E-08 + + Lanczos iteration: 91 + alpha(00000091)= 0.000000 + beta (00000091)= 10.302123 + gamma(00000091)= 10.302123 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 92 + alpha(00000092)= 0.000000 + beta (00000092)= 10.555838 + gamma(00000092)= 10.555838 + z1= 1 -0.114868107189068E-01 -0.118665736857143E-08 + + Lanczos iteration: 93 + alpha(00000093)= 0.000000 + beta (00000093)= 10.147022 + gamma(00000093)= 10.147022 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 94 + alpha(00000094)= 0.000000 + beta (00000094)= 10.522206 + gamma(00000094)= 10.522206 + z1= 1 0.104278909448219E-01 0.882484590740103E-09 + + Lanczos iteration: 95 + alpha(00000095)= 0.000000 + beta (00000095)= 10.354840 + gamma(00000095)= 10.354840 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 96 + alpha(00000096)= 0.000000 + beta (00000096)= 10.498058 + gamma(00000096)= 10.498058 + z1= 1 -0.989640662447636E-02 -0.702675294757634E-09 + + Lanczos iteration: 97 + alpha(00000097)= 0.000000 + beta (00000097)= 10.285854 + gamma(00000097)= 10.285854 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 98 + alpha(00000098)= 0.000000 + beta (00000098)= 10.531187 + gamma(00000098)= 10.531187 + z1= 1 0.838740766687056E-02 0.461204294668064E-09 + + Lanczos iteration: 99 + alpha(00000099)= 0.000000 + beta (00000099)= 10.311022 + gamma(00000099)= 10.311022 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 100 + alpha(00000100)= 0.000000 + beta (00000100)= 10.429250 + gamma(00000100)= 10.429250 + z1= 1 -0.100933768987880E-01 0.189500982985166E-10 + + Lanczos iteration: 101 + alpha(00000101)= 0.000000 + beta (00000101)= 10.350331 + gamma(00000101)= 10.350331 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 102 + alpha(00000102)= 0.000000 + beta (00000102)= 10.500486 + gamma(00000102)= 10.500486 + z1= 1 0.115213472771163E-01 -0.665365669728080E-09 + + Lanczos iteration: 103 + alpha(00000103)= 0.000000 + beta (00000103)= 10.185280 + gamma(00000103)= 10.185280 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 104 + alpha(00000104)= 0.000000 + beta (00000104)= 10.507405 + gamma(00000104)= 10.507405 + z1= 1 -0.104201748236801E-01 0.908456079890067E-09 + + Lanczos iteration: 105 + alpha(00000105)= 0.000000 + beta (00000105)= 10.333660 + gamma(00000105)= 10.333660 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 106 + alpha(00000106)= 0.000000 + beta (00000106)= 10.522697 + gamma(00000106)= 10.522697 + z1= 1 0.104152833882321E-01 -0.613977020629306E-09 + + Lanczos iteration: 107 + alpha(00000107)= 0.000000 + beta (00000107)= 10.313475 + gamma(00000107)= 10.313475 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 108 + alpha(00000108)= 0.000000 + beta (00000108)= 10.540960 + gamma(00000108)= 10.540960 + z1= 1 -0.965967268325545E-02 0.459078465636282E-09 + + Lanczos iteration: 109 + alpha(00000109)= 0.000000 + beta (00000109)= 10.322516 + gamma(00000109)= 10.322516 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 110 + alpha(00000110)= 0.000000 + beta (00000110)= 10.475116 + gamma(00000110)= 10.475116 + z1= 1 0.977272998023871E-02 -0.102144278230537E-08 + + Lanczos iteration: 111 + alpha(00000111)= 0.000000 + beta (00000111)= 10.282303 + gamma(00000111)= 10.282303 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 112 + alpha(00000112)= 0.000000 + beta (00000112)= 10.474030 + gamma(00000112)= 10.474030 + z1= 1 -0.951248191763840E-02 0.149554834540590E-08 + + Lanczos iteration: 113 + alpha(00000113)= 0.000000 + beta (00000113)= 10.284571 + gamma(00000113)= 10.284571 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 114 + alpha(00000114)= 0.000000 + beta (00000114)= 10.551955 + gamma(00000114)= 10.551955 + z1= 1 0.920809121244454E-02 -0.131887582890502E-08 + + Lanczos iteration: 115 + alpha(00000115)= 0.000000 + beta (00000115)= 10.398446 + gamma(00000115)= 10.398446 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 116 + alpha(00000116)= 0.000000 + beta (00000116)= 10.576792 + gamma(00000116)= 10.576792 + z1= 1 -0.682142774670869E-02 0.116438360900500E-08 + + Lanczos iteration: 117 + alpha(00000117)= 0.000000 + beta (00000117)= 10.355959 + gamma(00000117)= 10.355959 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 118 + alpha(00000118)= 0.000000 + beta (00000118)= 10.498359 + gamma(00000118)= 10.498359 + z1= 1 0.600449325254792E-02 -0.126929837076210E-08 + + Lanczos iteration: 119 + alpha(00000119)= 0.000000 + beta (00000119)= 10.247509 + gamma(00000119)= 10.247509 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 120 + alpha(00000120)= 0.000000 + beta (00000120)= 10.452033 + gamma(00000120)= 10.452033 + z1= 1 -0.529756709425781E-02 0.971665260025237E-09 + + Lanczos iteration: 121 + alpha(00000121)= 0.000000 + beta (00000121)= 10.347726 + gamma(00000121)= 10.347726 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 122 + alpha(00000122)= 0.000000 + beta (00000122)= 10.520401 + gamma(00000122)= 10.520401 + z1= 1 0.517390756011665E-02 -0.391166049834720E-09 + + Lanczos iteration: 123 + alpha(00000123)= 0.000000 + beta (00000123)= 10.427472 + gamma(00000123)= 10.427472 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 124 + alpha(00000124)= 0.000000 + beta (00000124)= 10.474310 + gamma(00000124)= 10.474310 + z1= 1 -0.649230812165753E-02 -0.940044477806476E-11 + + Lanczos iteration: 125 + alpha(00000125)= 0.000000 + beta (00000125)= 10.332756 + gamma(00000125)= 10.332756 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 126 + alpha(00000126)= 0.000000 + beta (00000126)= 10.444142 + gamma(00000126)= 10.444142 + z1= 1 0.565133147368918E-02 0.171985725953751E-09 + + Lanczos iteration: 127 + alpha(00000127)= 0.000000 + beta (00000127)= 10.331450 + gamma(00000127)= 10.331450 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 128 + alpha(00000128)= 0.000000 + beta (00000128)= 10.450865 + gamma(00000128)= 10.450865 + z1= 1 -0.527510273675682E-02 -0.200186189551629E-09 + + Lanczos iteration: 129 + alpha(00000129)= 0.000000 + beta (00000129)= 10.364038 + gamma(00000129)= 10.364038 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 130 + alpha(00000130)= 0.000000 + beta (00000130)= 10.434754 + gamma(00000130)= 10.434754 + z1= 1 0.505546724604398E-02 0.159949263401726E-09 + + Lanczos iteration: 131 + alpha(00000131)= 0.000000 + beta (00000131)= 10.318737 + gamma(00000131)= 10.318737 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 132 + alpha(00000132)= 0.000000 + beta (00000132)= 10.451190 + gamma(00000132)= 10.451190 + z1= 1 -0.593752683341317E-02 -0.113767541767222E-09 + + Lanczos iteration: 133 + alpha(00000133)= 0.000000 + beta (00000133)= 10.346988 + gamma(00000133)= 10.346988 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 134 + alpha(00000134)= 0.000000 + beta (00000134)= 10.422685 + gamma(00000134)= 10.422685 + z1= 1 0.550697372128105E-02 -0.967359143296312E-10 + + Lanczos iteration: 135 + alpha(00000135)= 0.000000 + beta (00000135)= 10.378252 + gamma(00000135)= 10.378252 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 136 + alpha(00000136)= 0.000000 + beta (00000136)= 10.519352 + gamma(00000136)= 10.519352 + z1= 1 -0.582815605021482E-02 0.241311501291937E-09 + + Lanczos iteration: 137 + alpha(00000137)= 0.000000 + beta (00000137)= 10.327103 + gamma(00000137)= 10.327103 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 138 + alpha(00000138)= 0.000000 + beta (00000138)= 10.469009 + gamma(00000138)= 10.469009 + z1= 1 0.524693226820688E-02 -0.439390588475273E-09 + + Lanczos iteration: 139 + alpha(00000139)= 0.000000 + beta (00000139)= 10.361593 + gamma(00000139)= 10.361593 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 140 + alpha(00000140)= 0.000000 + beta (00000140)= 10.482150 + gamma(00000140)= 10.482150 + z1= 1 -0.445330365736166E-02 0.520448489941530E-09 + + Lanczos iteration: 141 + alpha(00000141)= 0.000000 + beta (00000141)= 10.339112 + gamma(00000141)= 10.339112 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 142 + alpha(00000142)= 0.000000 + beta (00000142)= 10.489961 + gamma(00000142)= 10.489961 + z1= 1 0.543972571759377E-02 -0.154478758503449E-09 + + Lanczos iteration: 143 + alpha(00000143)= 0.000000 + beta (00000143)= 10.316692 + gamma(00000143)= 10.316692 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 144 + alpha(00000144)= 0.000000 + beta (00000144)= 10.488445 + gamma(00000144)= 10.488445 + z1= 1 -0.572564341195510E-02 -0.698736157773777E-10 + + Lanczos iteration: 145 + alpha(00000145)= 0.000000 + beta (00000145)= 10.297306 + gamma(00000145)= 10.297306 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 146 + alpha(00000146)= 0.000000 + beta (00000146)= 10.478478 + gamma(00000146)= 10.478478 + z1= 1 0.671578284643226E-02 -0.121976901845612E-10 + + Lanczos iteration: 147 + alpha(00000147)= 0.000000 + beta (00000147)= 10.359861 + gamma(00000147)= 10.359861 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 148 + alpha(00000148)= 0.000000 + beta (00000148)= 10.441204 + gamma(00000148)= 10.441204 + z1= 1 -0.592655339284882E-02 0.325684430104925E-09 + + Lanczos iteration: 149 + alpha(00000149)= 0.000000 + beta (00000149)= 10.362324 + gamma(00000149)= 10.362324 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 150 + alpha(00000150)= 0.000000 + beta (00000150)= 10.448297 + gamma(00000150)= 10.448297 + z1= 1 0.692993468604118E-02 -0.337308022879250E-09 + + Lanczos iteration: 151 + alpha(00000151)= 0.000000 + beta (00000151)= 10.328121 + gamma(00000151)= 10.328121 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 152 + alpha(00000152)= 0.000000 + beta (00000152)= 10.407074 + gamma(00000152)= 10.407074 + z1= 1 -0.701036904298087E-02 0.354013621516326E-09 + + Lanczos iteration: 153 + alpha(00000153)= 0.000000 + beta (00000153)= 10.405501 + gamma(00000153)= 10.405501 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 154 + alpha(00000154)= 0.000000 + beta (00000154)= 10.479121 + gamma(00000154)= 10.479121 + z1= 1 0.686118531602547E-02 -0.416581549502392E-09 + + Lanczos iteration: 155 + alpha(00000155)= 0.000000 + beta (00000155)= 10.395148 + gamma(00000155)= 10.395148 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 156 + alpha(00000156)= 0.000000 + beta (00000156)= 10.504846 + gamma(00000156)= 10.504846 + z1= 1 -0.702340615033169E-02 0.494969162700734E-09 + + Lanczos iteration: 157 + alpha(00000157)= 0.000000 + beta (00000157)= 10.331702 + gamma(00000157)= 10.331702 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 158 + alpha(00000158)= 0.000000 + beta (00000158)= 10.386669 + gamma(00000158)= 10.386669 + z1= 1 0.758430089230982E-02 -0.539780663193048E-09 + + Lanczos iteration: 159 + alpha(00000159)= 0.000000 + beta (00000159)= 10.371726 + gamma(00000159)= 10.371726 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 160 + alpha(00000160)= 0.000000 + beta (00000160)= 10.529728 + gamma(00000160)= 10.529728 + z1= 1 -0.777303797185527E-02 0.627740371873597E-09 + + Lanczos iteration: 161 + alpha(00000161)= 0.000000 + beta (00000161)= 10.395283 + gamma(00000161)= 10.395283 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 162 + alpha(00000162)= 0.000000 + beta (00000162)= 10.485046 + gamma(00000162)= 10.485046 + z1= 1 0.712130070673550E-02 -0.477682372559366E-09 + + Lanczos iteration: 163 + alpha(00000163)= 0.000000 + beta (00000163)= 10.357777 + gamma(00000163)= 10.357777 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 164 + alpha(00000164)= 0.000000 + beta (00000164)= 10.399199 + gamma(00000164)= 10.399199 + z1= 1 -0.725603295885227E-02 0.906251341670412E-10 + + Lanczos iteration: 165 + alpha(00000165)= 0.000000 + beta (00000165)= 10.409177 + gamma(00000165)= 10.409177 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 166 + alpha(00000166)= 0.000000 + beta (00000166)= 10.454235 + gamma(00000166)= 10.454235 + z1= 1 0.689954561736277E-02 0.258594562440212E-10 + + Lanczos iteration: 167 + alpha(00000167)= 0.000000 + beta (00000167)= 10.371829 + gamma(00000167)= 10.371829 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 168 + alpha(00000168)= 0.000000 + beta (00000168)= 10.415596 + gamma(00000168)= 10.415596 + z1= 1 -0.663977935790053E-02 -0.555548373959696E-10 + + Lanczos iteration: 169 + alpha(00000169)= 0.000000 + beta (00000169)= 10.380844 + gamma(00000169)= 10.380844 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 170 + alpha(00000170)= 0.000000 + beta (00000170)= 10.512648 + gamma(00000170)= 10.512648 + z1= 1 0.656934568614485E-02 0.533620820870450E-10 + + Lanczos iteration: 171 + alpha(00000171)= 0.000000 + beta (00000171)= 10.398453 + gamma(00000171)= 10.398453 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 172 + alpha(00000172)= 0.000000 + beta (00000172)= 10.423732 + gamma(00000172)= 10.423732 + z1= 1 -0.638152788071127E-02 -0.308071876860337E-10 + + Lanczos iteration: 173 + alpha(00000173)= 0.000000 + beta (00000173)= 10.343951 + gamma(00000173)= 10.343951 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 174 + alpha(00000174)= 0.000000 + beta (00000174)= 10.465611 + gamma(00000174)= 10.465611 + z1= 1 0.648484219431480E-02 -0.169024511111420E-09 + + Lanczos iteration: 175 + alpha(00000175)= 0.000000 + beta (00000175)= 10.394633 + gamma(00000175)= 10.394633 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 176 + alpha(00000176)= 0.000000 + beta (00000176)= 10.446614 + gamma(00000176)= 10.446614 + z1= 1 -0.626624938738720E-02 0.206759257093209E-09 + + Lanczos iteration: 177 + alpha(00000177)= 0.000000 + beta (00000177)= 10.407021 + gamma(00000177)= 10.407021 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 178 + alpha(00000178)= 0.000000 + beta (00000178)= 10.480007 + gamma(00000178)= 10.480007 + z1= 1 0.665817284292545E-02 0.925253008873816E-10 + + Lanczos iteration: 179 + alpha(00000179)= 0.000000 + beta (00000179)= 10.368042 + gamma(00000179)= 10.368042 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 180 + alpha(00000180)= 0.000000 + beta (00000180)= 10.499004 + gamma(00000180)= 10.499004 + z1= 1 -0.692737634386690E-02 -0.428985020163231E-09 + + Lanczos iteration: 181 + alpha(00000181)= 0.000000 + beta (00000181)= 10.380952 + gamma(00000181)= 10.380952 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 182 + alpha(00000182)= 0.000000 + beta (00000182)= 10.543320 + gamma(00000182)= 10.543320 + z1= 1 0.711218819318409E-02 0.677598404794609E-09 + + Lanczos iteration: 183 + alpha(00000183)= 0.000000 + beta (00000183)= 10.419758 + gamma(00000183)= 10.419758 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 184 + alpha(00000184)= 0.000000 + beta (00000184)= 10.506664 + gamma(00000184)= 10.506664 + z1= 1 -0.607055788715922E-02 -0.812563121544991E-09 + + Lanczos iteration: 185 + alpha(00000185)= 0.000000 + beta (00000185)= 10.328892 + gamma(00000185)= 10.328892 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 186 + alpha(00000186)= 0.000000 + beta (00000186)= 10.398679 + gamma(00000186)= 10.398679 + z1= 1 0.677959891466595E-02 0.978402191667330E-09 + + Lanczos iteration: 187 + alpha(00000187)= 0.000000 + beta (00000187)= 10.383620 + gamma(00000187)= 10.383620 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 188 + alpha(00000188)= 0.000000 + beta (00000188)= 10.537361 + gamma(00000188)= 10.537361 + z1= 1 -0.689738233352906E-02 -0.103742834268952E-08 + + Lanczos iteration: 189 + alpha(00000189)= 0.000000 + beta (00000189)= 10.364923 + gamma(00000189)= 10.364923 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 190 + alpha(00000190)= 0.000000 + beta (00000190)= 10.529720 + gamma(00000190)= 10.529720 + z1= 1 0.761349388660827E-02 0.116685663430415E-08 + + Lanczos iteration: 191 + alpha(00000191)= 0.000000 + beta (00000191)= 10.295457 + gamma(00000191)= 10.295457 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 192 + alpha(00000192)= 0.000000 + beta (00000192)= 10.414666 + gamma(00000192)= 10.414666 + z1= 1 -0.711842677268873E-02 -0.120471747479770E-08 + + Lanczos iteration: 193 + alpha(00000193)= 0.000000 + beta (00000193)= 10.349677 + gamma(00000193)= 10.349677 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 194 + alpha(00000194)= 0.000000 + beta (00000194)= 10.457674 + gamma(00000194)= 10.457674 + z1= 1 0.631920142444660E-02 0.909255722594143E-09 + + Lanczos iteration: 195 + alpha(00000195)= 0.000000 + beta (00000195)= 10.375481 + gamma(00000195)= 10.375481 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 196 + alpha(00000196)= 0.000000 + beta (00000196)= 10.479928 + gamma(00000196)= 10.479928 + z1= 1 -0.647508254992635E-02 -0.406543947422175E-09 + + Lanczos iteration: 197 + alpha(00000197)= 0.000000 + beta (00000197)= 10.391865 + gamma(00000197)= 10.391865 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 198 + alpha(00000198)= 0.000000 + beta (00000198)= 10.398134 + gamma(00000198)= 10.398134 + z1= 1 0.693689059837400E-02 0.331669301726923E-09 + + Lanczos iteration: 199 + alpha(00000199)= 0.000000 + beta (00000199)= 10.366786 + gamma(00000199)= 10.366786 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 200 + alpha(00000200)= 0.000000 + beta (00000200)= 10.522782 + gamma(00000200)= 10.522782 + z1= 1 -0.645534402892605E-02 -0.441090446838473E-09 + + Lanczos iteration: 201 + alpha(00000201)= 0.000000 + beta (00000201)= 10.402689 + gamma(00000201)= 10.402689 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 202 + alpha(00000202)= 0.000000 + beta (00000202)= 10.446896 + gamma(00000202)= 10.446896 + z1= 1 0.745915720879816E-02 0.391589370670842E-09 + + Lanczos iteration: 203 + alpha(00000203)= 0.000000 + beta (00000203)= 10.384758 + gamma(00000203)= 10.384758 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 204 + alpha(00000204)= 0.000000 + beta (00000204)= 10.411246 + gamma(00000204)= 10.411246 + z1= 1 -0.682773314407917E-02 -0.290631211801671E-09 + + Lanczos iteration: 205 + alpha(00000205)= 0.000000 + beta (00000205)= 10.465340 + gamma(00000205)= 10.465340 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 206 + alpha(00000206)= 0.000000 + beta (00000206)= 10.433903 + gamma(00000206)= 10.433903 + z1= 1 0.741354227959077E-02 0.110186163094188E-09 + + Lanczos iteration: 207 + alpha(00000207)= 0.000000 + beta (00000207)= 10.457867 + gamma(00000207)= 10.457867 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 208 + alpha(00000208)= 0.000000 + beta (00000208)= 10.512780 + gamma(00000208)= 10.512780 + z1= 1 -0.764601499456385E-02 0.131046857691558E-09 + + Lanczos iteration: 209 + alpha(00000209)= 0.000000 + beta (00000209)= 10.432386 + gamma(00000209)= 10.432386 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 210 + alpha(00000210)= 0.000000 + beta (00000210)= 10.434871 + gamma(00000210)= 10.434871 + z1= 1 0.791929117624279E-02 -0.240512871903540E-09 + + Lanczos iteration: 211 + alpha(00000211)= 0.000000 + beta (00000211)= 10.398073 + gamma(00000211)= 10.398073 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 212 + alpha(00000212)= 0.000000 + beta (00000212)= 10.465962 + gamma(00000212)= 10.465962 + z1= 1 -0.824515454676406E-02 0.166516305301692E-09 + + Lanczos iteration: 213 + alpha(00000213)= 0.000000 + beta (00000213)= 10.427581 + gamma(00000213)= 10.427581 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 214 + alpha(00000214)= 0.000000 + beta (00000214)= 10.443892 + gamma(00000214)= 10.443892 + z1= 1 0.765391955452177E-02 0.224266843465405E-10 + + Lanczos iteration: 215 + alpha(00000215)= 0.000000 + beta (00000215)= 10.393424 + gamma(00000215)= 10.393424 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 216 + alpha(00000216)= 0.000000 + beta (00000216)= 10.396855 + gamma(00000216)= 10.396855 + z1= 1 -0.713982036278253E-02 -0.135754905606231E-09 + + Lanczos iteration: 217 + alpha(00000217)= 0.000000 + beta (00000217)= 10.326760 + gamma(00000217)= 10.326760 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 218 + alpha(00000218)= 0.000000 + beta (00000218)= 10.453133 + gamma(00000218)= 10.453133 + z1= 1 0.706458786743923E-02 0.356907975911222E-09 + + Lanczos iteration: 219 + alpha(00000219)= 0.000000 + beta (00000219)= 10.348028 + gamma(00000219)= 10.348028 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 220 + alpha(00000220)= 0.000000 + beta (00000220)= 10.440550 + gamma(00000220)= 10.440550 + z1= 1 -0.763787113638806E-02 -0.391572844229642E-09 + + Lanczos iteration: 221 + alpha(00000221)= 0.000000 + beta (00000221)= 10.356594 + gamma(00000221)= 10.356594 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 222 + alpha(00000222)= 0.000000 + beta (00000222)= 10.442461 + gamma(00000222)= 10.442461 + z1= 1 0.799172294625559E-02 0.342542871549652E-09 + + Lanczos iteration: 223 + alpha(00000223)= 0.000000 + beta (00000223)= 10.299660 + gamma(00000223)= 10.299660 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 224 + alpha(00000224)= 0.000000 + beta (00000224)= 10.435026 + gamma(00000224)= 10.435026 + z1= 1 -0.710839796526835E-02 -0.365442489318895E-09 + + Lanczos iteration: 225 + alpha(00000225)= 0.000000 + beta (00000225)= 10.370970 + gamma(00000225)= 10.370970 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 226 + alpha(00000226)= 0.000000 + beta (00000226)= 10.519082 + gamma(00000226)= 10.519082 + z1= 1 0.714272897351347E-02 0.325611804243031E-09 + + Lanczos iteration: 227 + alpha(00000227)= 0.000000 + beta (00000227)= 10.345592 + gamma(00000227)= 10.345592 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 228 + alpha(00000228)= 0.000000 + beta (00000228)= 10.420863 + gamma(00000228)= 10.420863 + z1= 1 -0.737534900601146E-02 -0.291917070692553E-09 + + Lanczos iteration: 229 + alpha(00000229)= 0.000000 + beta (00000229)= 10.357993 + gamma(00000229)= 10.357993 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 230 + alpha(00000230)= 0.000000 + beta (00000230)= 10.460794 + gamma(00000230)= 10.460794 + z1= 1 0.711401237542646E-02 0.548913984995254E-10 + + Lanczos iteration: 231 + alpha(00000231)= 0.000000 + beta (00000231)= 10.384585 + gamma(00000231)= 10.384585 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 232 + alpha(00000232)= 0.000000 + beta (00000232)= 10.416656 + gamma(00000232)= 10.416656 + z1= 1 -0.723475383744342E-02 0.393069081485610E-09 + + Lanczos iteration: 233 + alpha(00000233)= 0.000000 + beta (00000233)= 10.398314 + gamma(00000233)= 10.398314 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 234 + alpha(00000234)= 0.000000 + beta (00000234)= 10.498725 + gamma(00000234)= 10.498725 + z1= 1 0.721412125251765E-02 -0.530779322495287E-09 + + Lanczos iteration: 235 + alpha(00000235)= 0.000000 + beta (00000235)= 10.389029 + gamma(00000235)= 10.389029 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 236 + alpha(00000236)= 0.000000 + beta (00000236)= 10.403971 + gamma(00000236)= 10.403971 + z1= 1 -0.657962612237645E-02 0.364370682965373E-09 + + Lanczos iteration: 237 + alpha(00000237)= 0.000000 + beta (00000237)= 10.369916 + gamma(00000237)= 10.369916 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 238 + alpha(00000238)= 0.000000 + beta (00000238)= 10.443056 + gamma(00000238)= 10.443056 + z1= 1 0.660686925239642E-02 -0.433599688489175E-09 + + Lanczos iteration: 239 + alpha(00000239)= 0.000000 + beta (00000239)= 10.421898 + gamma(00000239)= 10.421898 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 240 + alpha(00000240)= 0.000000 + beta (00000240)= 10.449560 + gamma(00000240)= 10.449560 + z1= 1 -0.597569259788955E-02 0.617146802422036E-09 + + Lanczos iteration: 241 + alpha(00000241)= 0.000000 + beta (00000241)= 10.365707 + gamma(00000241)= 10.365707 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 242 + alpha(00000242)= 0.000000 + beta (00000242)= 10.458298 + gamma(00000242)= 10.458298 + z1= 1 0.589777770285931E-02 -0.755895962549448E-09 + + Lanczos iteration: 243 + alpha(00000243)= 0.000000 + beta (00000243)= 10.343082 + gamma(00000243)= 10.343082 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 244 + alpha(00000244)= 0.000000 + beta (00000244)= 10.481166 + gamma(00000244)= 10.481166 + z1= 1 -0.524802330098252E-02 0.898797428559753E-09 + + Lanczos iteration: 245 + alpha(00000245)= 0.000000 + beta (00000245)= 10.321069 + gamma(00000245)= 10.321069 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 246 + alpha(00000246)= 0.000000 + beta (00000246)= 10.404550 + gamma(00000246)= 10.404550 + z1= 1 0.463582724650587E-02 -0.977203171720754E-09 + + Lanczos iteration: 247 + alpha(00000247)= 0.000000 + beta (00000247)= 10.379542 + gamma(00000247)= 10.379542 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 248 + alpha(00000248)= 0.000000 + beta (00000248)= 10.429379 + gamma(00000248)= 10.429379 + z1= 1 -0.448824292887792E-02 0.101817509748337E-08 + + Lanczos iteration: 249 + alpha(00000249)= 0.000000 + beta (00000249)= 10.381087 + gamma(00000249)= 10.381087 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 250 + alpha(00000250)= 0.000000 + beta (00000250)= 10.440709 + gamma(00000250)= 10.440709 + z1= 1 0.376905098160420E-02 -0.891783315582254E-09 + + Lanczos iteration: 251 + alpha(00000251)= 0.000000 + beta (00000251)= 10.321846 + gamma(00000251)= 10.321846 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 252 + alpha(00000252)= 0.000000 + beta (00000252)= 10.456865 + gamma(00000252)= 10.456865 + z1= 1 -0.289531467127074E-02 0.677034006877237E-09 + + Lanczos iteration: 253 + alpha(00000253)= 0.000000 + beta (00000253)= 10.317740 + gamma(00000253)= 10.317740 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 254 + alpha(00000254)= 0.000000 + beta (00000254)= 10.409176 + gamma(00000254)= 10.409176 + z1= 1 0.269609338571900E-02 -0.546110277965732E-09 + + Lanczos iteration: 255 + alpha(00000255)= 0.000000 + beta (00000255)= 10.394165 + gamma(00000255)= 10.394165 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 256 + alpha(00000256)= 0.000000 + beta (00000256)= 10.413310 + gamma(00000256)= 10.413310 + z1= 1 -0.219311564772486E-02 0.679965760495729E-09 + + Lanczos iteration: 257 + alpha(00000257)= 0.000000 + beta (00000257)= 10.443595 + gamma(00000257)= 10.443595 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 258 + alpha(00000258)= 0.000000 + beta (00000258)= 10.385530 + gamma(00000258)= 10.385530 + z1= 1 0.182913655601649E-02 -0.852538976705915E-09 + + Lanczos iteration: 259 + alpha(00000259)= 0.000000 + beta (00000259)= 10.409938 + gamma(00000259)= 10.409938 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 260 + alpha(00000260)= 0.000000 + beta (00000260)= 10.413834 + gamma(00000260)= 10.413834 + z1= 1 -0.148784986496363E-02 0.714822296152821E-09 + + Lanczos iteration: 261 + alpha(00000261)= 0.000000 + beta (00000261)= 10.444003 + gamma(00000261)= 10.444003 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 262 + alpha(00000262)= 0.000000 + beta (00000262)= 10.406221 + gamma(00000262)= 10.406221 + z1= 1 0.940002462009731E-03 -0.364037713256710E-09 + + Lanczos iteration: 263 + alpha(00000263)= 0.000000 + beta (00000263)= 10.374980 + gamma(00000263)= 10.374980 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 264 + alpha(00000264)= 0.000000 + beta (00000264)= 10.381784 + gamma(00000264)= 10.381784 + z1= 1 -0.127662127875604E-02 0.190597035129949E-09 + + Lanczos iteration: 265 + alpha(00000265)= 0.000000 + beta (00000265)= 10.443039 + gamma(00000265)= 10.443039 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 266 + alpha(00000266)= 0.000000 + beta (00000266)= 10.372930 + gamma(00000266)= 10.372930 + z1= 1 0.105554016197408E-02 -0.133626952187018E-09 + + Lanczos iteration: 267 + alpha(00000267)= 0.000000 + beta (00000267)= 10.452700 + gamma(00000267)= 10.452700 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 268 + alpha(00000268)= 0.000000 + beta (00000268)= 10.456961 + gamma(00000268)= 10.456961 + z1= 1 -0.898912128187428E-03 0.221419386000005E-09 + + Lanczos iteration: 269 + alpha(00000269)= 0.000000 + beta (00000269)= 10.382556 + gamma(00000269)= 10.382556 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 270 + alpha(00000270)= 0.000000 + beta (00000270)= 10.423388 + gamma(00000270)= 10.423388 + z1= 1 0.594566818825130E-03 -0.185840070854201E-09 + + Lanczos iteration: 271 + alpha(00000271)= 0.000000 + beta (00000271)= 10.416371 + gamma(00000271)= 10.416371 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 272 + alpha(00000272)= 0.000000 + beta (00000272)= 10.485281 + gamma(00000272)= 10.485281 + z1= 1 -0.329965868753036E-03 -0.100422789299449E-09 + + Lanczos iteration: 273 + alpha(00000273)= 0.000000 + beta (00000273)= 10.436088 + gamma(00000273)= 10.436088 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 274 + alpha(00000274)= 0.000000 + beta (00000274)= 10.367075 + gamma(00000274)= 10.367075 + z1= 1 0.103913593154997E-02 0.118371114352886E-09 + + Lanczos iteration: 275 + alpha(00000275)= 0.000000 + beta (00000275)= 10.406473 + gamma(00000275)= 10.406473 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 276 + alpha(00000276)= 0.000000 + beta (00000276)= 10.523674 + gamma(00000276)= 10.523674 + z1= 1 -0.165983807914043E-02 -0.163507816061491E-09 + + Lanczos iteration: 277 + alpha(00000277)= 0.000000 + beta (00000277)= 10.317094 + gamma(00000277)= 10.317094 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 278 + alpha(00000278)= 0.000000 + beta (00000278)= 10.485823 + gamma(00000278)= 10.485823 + z1= 1 0.235086459044477E-02 0.446566164836600E-09 + + Lanczos iteration: 279 + alpha(00000279)= 0.000000 + beta (00000279)= 10.377022 + gamma(00000279)= 10.377022 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 280 + alpha(00000280)= 0.000000 + beta (00000280)= 10.450410 + gamma(00000280)= 10.450410 + z1= 1 -0.216876176957759E-02 -0.816660724410460E-09 + + Lanczos iteration: 281 + alpha(00000281)= 0.000000 + beta (00000281)= 10.400419 + gamma(00000281)= 10.400419 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 282 + alpha(00000282)= 0.000000 + beta (00000282)= 10.434809 + gamma(00000282)= 10.434809 + z1= 1 0.260588205477742E-02 0.729440900492493E-09 + + Lanczos iteration: 283 + alpha(00000283)= 0.000000 + beta (00000283)= 10.360620 + gamma(00000283)= 10.360620 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 284 + alpha(00000284)= 0.000000 + beta (00000284)= 10.492865 + gamma(00000284)= 10.492865 + z1= 1 -0.290107838061946E-02 -0.763077169106587E-09 + + Lanczos iteration: 285 + alpha(00000285)= 0.000000 + beta (00000285)= 10.409047 + gamma(00000285)= 10.409047 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 286 + alpha(00000286)= 0.000000 + beta (00000286)= 10.485867 + gamma(00000286)= 10.485867 + z1= 1 0.339659600199888E-02 0.857095834428428E-09 + + Lanczos iteration: 287 + alpha(00000287)= 0.000000 + beta (00000287)= 10.424561 + gamma(00000287)= 10.424561 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 288 + alpha(00000288)= 0.000000 + beta (00000288)= 10.456125 + gamma(00000288)= 10.456125 + z1= 1 -0.363204478561754E-02 -0.751550390034811E-09 + + Lanczos iteration: 289 + alpha(00000289)= 0.000000 + beta (00000289)= 10.425333 + gamma(00000289)= 10.425333 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 290 + alpha(00000290)= 0.000000 + beta (00000290)= 10.457197 + gamma(00000290)= 10.457197 + z1= 1 0.441097002337691E-02 0.329578718308670E-09 + + Lanczos iteration: 291 + alpha(00000291)= 0.000000 + beta (00000291)= 10.360007 + gamma(00000291)= 10.360007 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 292 + alpha(00000292)= 0.000000 + beta (00000292)= 10.398441 + gamma(00000292)= 10.398441 + z1= 1 -0.450745003355255E-02 -0.133829560785794E-09 + + Lanczos iteration: 293 + alpha(00000293)= 0.000000 + beta (00000293)= 10.524715 + gamma(00000293)= 10.524715 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 294 + alpha(00000294)= 0.000000 + beta (00000294)= 10.454005 + gamma(00000294)= 10.454005 + z1= 1 0.481214476779995E-02 0.110897944615633E-09 + + Lanczos iteration: 295 + alpha(00000295)= 0.000000 + beta (00000295)= 10.399078 + gamma(00000295)= 10.399078 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 296 + alpha(00000296)= 0.000000 + beta (00000296)= 10.452577 + gamma(00000296)= 10.452577 + z1= 1 -0.512273499350466E-02 -0.261853937567457E-09 + + Lanczos iteration: 297 + alpha(00000297)= 0.000000 + beta (00000297)= 10.405956 + gamma(00000297)= 10.405956 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 298 + alpha(00000298)= 0.000000 + beta (00000298)= 10.469797 + gamma(00000298)= 10.469797 + z1= 1 0.513484029169938E-02 0.665839668072791E-09 + + Lanczos iteration: 299 + alpha(00000299)= 0.000000 + beta (00000299)= 10.397439 + gamma(00000299)= 10.397439 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 300 + alpha(00000300)= 0.000000 + beta (00000300)= 10.405667 + gamma(00000300)= 10.405667 + z1= 1 -0.548973558780714E-02 -0.886940066320053E-09 + + Lanczos iteration: 301 + alpha(00000301)= 0.000000 + beta (00000301)= 10.418562 + gamma(00000301)= 10.418562 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 302 + alpha(00000302)= 0.000000 + beta (00000302)= 10.440928 + gamma(00000302)= 10.440928 + z1= 1 0.571050219587284E-02 0.966883259163187E-09 + + Lanczos iteration: 303 + alpha(00000303)= 0.000000 + beta (00000303)= 10.430002 + gamma(00000303)= 10.430002 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 304 + alpha(00000304)= 0.000000 + beta (00000304)= 10.438498 + gamma(00000304)= 10.438498 + z1= 1 -0.538169278374727E-02 -0.936271443975105E-09 + + Lanczos iteration: 305 + alpha(00000305)= 0.000000 + beta (00000305)= 10.419280 + gamma(00000305)= 10.419280 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 306 + alpha(00000306)= 0.000000 + beta (00000306)= 10.371342 + gamma(00000306)= 10.371342 + z1= 1 0.521712891288012E-02 0.935774143533786E-09 + + Lanczos iteration: 307 + alpha(00000307)= 0.000000 + beta (00000307)= 10.389422 + gamma(00000307)= 10.389422 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 308 + alpha(00000308)= 0.000000 + beta (00000308)= 10.398696 + gamma(00000308)= 10.398696 + z1= 1 -0.549465119786992E-02 -0.844362639760432E-09 + + Lanczos iteration: 309 + alpha(00000309)= 0.000000 + beta (00000309)= 10.337419 + gamma(00000309)= 10.337419 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 310 + alpha(00000310)= 0.000000 + beta (00000310)= 10.460616 + gamma(00000310)= 10.460616 + z1= 1 0.575970466045569E-02 0.749817613973977E-09 + + Lanczos iteration: 311 + alpha(00000311)= 0.000000 + beta (00000311)= 10.362939 + gamma(00000311)= 10.362939 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 312 + alpha(00000312)= 0.000000 + beta (00000312)= 10.445113 + gamma(00000312)= 10.445113 + z1= 1 -0.572371488431839E-02 -0.647946460928764E-09 + + Lanczos iteration: 313 + alpha(00000313)= 0.000000 + beta (00000313)= 10.313681 + gamma(00000313)= 10.313681 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 314 + alpha(00000314)= 0.000000 + beta (00000314)= 10.427531 + gamma(00000314)= 10.427531 + z1= 1 0.567500921665874E-02 0.358230425971515E-09 + + Lanczos iteration: 315 + alpha(00000315)= 0.000000 + beta (00000315)= 10.379953 + gamma(00000315)= 10.379953 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 316 + alpha(00000316)= 0.000000 + beta (00000316)= 10.429945 + gamma(00000316)= 10.429945 + z1= 1 -0.572578993055626E-02 -0.151850746536775E-09 + + Lanczos iteration: 317 + alpha(00000317)= 0.000000 + beta (00000317)= 10.333175 + gamma(00000317)= 10.333175 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 318 + alpha(00000318)= 0.000000 + beta (00000318)= 10.464685 + gamma(00000318)= 10.464685 + z1= 1 0.589764197146634E-02 0.108886914794367E-09 + + Lanczos iteration: 319 + alpha(00000319)= 0.000000 + beta (00000319)= 10.343365 + gamma(00000319)= 10.343365 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 320 + alpha(00000320)= 0.000000 + beta (00000320)= 10.487393 + gamma(00000320)= 10.487393 + z1= 1 -0.613777428127843E-02 0.825756714949063E-10 + + Lanczos iteration: 321 + alpha(00000321)= 0.000000 + beta (00000321)= 10.274659 + gamma(00000321)= 10.274659 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 322 + alpha(00000322)= 0.000000 + beta (00000322)= 10.520972 + gamma(00000322)= 10.520972 + z1= 1 0.605533661516592E-02 -0.231048332081371E-09 + + Lanczos iteration: 323 + alpha(00000323)= 0.000000 + beta (00000323)= 10.276801 + gamma(00000323)= 10.276801 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 324 + alpha(00000324)= 0.000000 + beta (00000324)= 10.484918 + gamma(00000324)= 10.484918 + z1= 1 -0.579943110466104E-02 0.231782677537315E-09 + + Lanczos iteration: 325 + alpha(00000325)= 0.000000 + beta (00000325)= 10.287964 + gamma(00000325)= 10.287964 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 326 + alpha(00000326)= 0.000000 + beta (00000326)= 10.566415 + gamma(00000326)= 10.566415 + z1= 1 0.627108811037603E-02 -0.348349253724239E-09 + + Lanczos iteration: 327 + alpha(00000327)= 0.000000 + beta (00000327)= 10.264523 + gamma(00000327)= 10.264523 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 328 + alpha(00000328)= 0.000000 + beta (00000328)= 10.483107 + gamma(00000328)= 10.483107 + z1= 1 -0.560486768406945E-02 0.626709281094500E-09 + + Lanczos iteration: 329 + alpha(00000329)= 0.000000 + beta (00000329)= 10.248198 + gamma(00000329)= 10.248198 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 330 + alpha(00000330)= 0.000000 + beta (00000330)= 10.591227 + gamma(00000330)= 10.591227 + z1= 1 0.553646630882518E-02 -0.827456067235488E-09 + + Lanczos iteration: 331 + alpha(00000331)= 0.000000 + beta (00000331)= 10.263336 + gamma(00000331)= 10.263336 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 332 + alpha(00000332)= 0.000000 + beta (00000332)= 10.556454 + gamma(00000332)= 10.556454 + z1= 1 -0.544856962360002E-02 0.570030182361496E-09 + + Lanczos iteration: 333 + alpha(00000333)= 0.000000 + beta (00000333)= 10.306030 + gamma(00000333)= 10.306030 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 334 + alpha(00000334)= 0.000000 + beta (00000334)= 10.499917 + gamma(00000334)= 10.499917 + z1= 1 0.557801492199475E-02 -0.417938355117383E-09 + + Lanczos iteration: 335 + alpha(00000335)= 0.000000 + beta (00000335)= 10.302288 + gamma(00000335)= 10.302288 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 336 + alpha(00000336)= 0.000000 + beta (00000336)= 10.546648 + gamma(00000336)= 10.546648 + z1= 1 -0.558143667834240E-02 0.353111437218802E-09 + + Lanczos iteration: 337 + alpha(00000337)= 0.000000 + beta (00000337)= 10.366947 + gamma(00000337)= 10.366947 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 338 + alpha(00000338)= 0.000000 + beta (00000338)= 10.491534 + gamma(00000338)= 10.491534 + z1= 1 0.543135917185813E-02 -0.239089261064274E-09 + + Lanczos iteration: 339 + alpha(00000339)= 0.000000 + beta (00000339)= 10.334240 + gamma(00000339)= 10.334240 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 340 + alpha(00000340)= 0.000000 + beta (00000340)= 10.620183 + gamma(00000340)= 10.620183 + z1= 1 -0.524677894335228E-02 0.227904534940286E-09 + + Lanczos iteration: 341 + alpha(00000341)= 0.000000 + beta (00000341)= 10.279481 + gamma(00000341)= 10.279481 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 342 + alpha(00000342)= 0.000000 + beta (00000342)= 10.530004 + gamma(00000342)= 10.530004 + z1= 1 0.546560815665085E-02 -0.521315369727936E-09 + + Lanczos iteration: 343 + alpha(00000343)= 0.000000 + beta (00000343)= 10.353754 + gamma(00000343)= 10.353754 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 344 + alpha(00000344)= 0.000000 + beta (00000344)= 10.433451 + gamma(00000344)= 10.433451 + z1= 1 -0.549298610126858E-02 0.980881048156436E-09 + + Lanczos iteration: 345 + alpha(00000345)= 0.000000 + beta (00000345)= 10.315201 + gamma(00000345)= 10.315201 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 346 + alpha(00000346)= 0.000000 + beta (00000346)= 10.464944 + gamma(00000346)= 10.464944 + z1= 1 0.576791633429921E-02 -0.110619049870387E-08 + + Lanczos iteration: 347 + alpha(00000347)= 0.000000 + beta (00000347)= 10.350433 + gamma(00000347)= 10.350433 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 348 + alpha(00000348)= 0.000000 + beta (00000348)= 10.434594 + gamma(00000348)= 10.434594 + z1= 1 -0.570249224928033E-02 0.130220759750758E-08 + + Lanczos iteration: 349 + alpha(00000349)= 0.000000 + beta (00000349)= 10.323729 + gamma(00000349)= 10.323729 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 350 + alpha(00000350)= 0.000000 + beta (00000350)= 10.458590 + gamma(00000350)= 10.458590 + z1= 1 0.495174877111970E-02 -0.110615086633296E-08 + + Lanczos iteration: 351 + alpha(00000351)= 0.000000 + beta (00000351)= 10.312607 + gamma(00000351)= 10.312607 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 352 + alpha(00000352)= 0.000000 + beta (00000352)= 10.478299 + gamma(00000352)= 10.478299 + z1= 1 -0.475869808263465E-02 0.851769514424413E-09 + + Lanczos iteration: 353 + alpha(00000353)= 0.000000 + beta (00000353)= 10.305339 + gamma(00000353)= 10.305339 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 354 + alpha(00000354)= 0.000000 + beta (00000354)= 10.469628 + gamma(00000354)= 10.469628 + z1= 1 0.438525724817054E-02 -0.752646635689353E-09 + + Lanczos iteration: 355 + alpha(00000355)= 0.000000 + beta (00000355)= 10.318502 + gamma(00000355)= 10.318502 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 356 + alpha(00000356)= 0.000000 + beta (00000356)= 10.413125 + gamma(00000356)= 10.413125 + z1= 1 -0.443290403383425E-02 0.666408159886745E-09 + + Lanczos iteration: 357 + alpha(00000357)= 0.000000 + beta (00000357)= 10.314926 + gamma(00000357)= 10.314926 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 358 + alpha(00000358)= 0.000000 + beta (00000358)= 10.516351 + gamma(00000358)= 10.516351 + z1= 1 0.395351192952811E-02 -0.487408136034650E-09 + + Lanczos iteration: 359 + alpha(00000359)= 0.000000 + beta (00000359)= 10.351614 + gamma(00000359)= 10.351614 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 360 + alpha(00000360)= 0.000000 + beta (00000360)= 10.454052 + gamma(00000360)= 10.454052 + z1= 1 -0.401476055716754E-02 0.460835193071582E-09 + + Lanczos iteration: 361 + alpha(00000361)= 0.000000 + beta (00000361)= 10.311682 + gamma(00000361)= 10.311682 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 362 + alpha(00000362)= 0.000000 + beta (00000362)= 10.512362 + gamma(00000362)= 10.512362 + z1= 1 0.361319518513280E-02 -0.426045379849766E-09 + + Lanczos iteration: 363 + alpha(00000363)= 0.000000 + beta (00000363)= 10.325959 + gamma(00000363)= 10.325959 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 364 + alpha(00000364)= 0.000000 + beta (00000364)= 10.469381 + gamma(00000364)= 10.469381 + z1= 1 -0.347963262537480E-02 0.389883722380050E-09 + + Lanczos iteration: 365 + alpha(00000365)= 0.000000 + beta (00000365)= 10.327549 + gamma(00000365)= 10.327549 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 366 + alpha(00000366)= 0.000000 + beta (00000366)= 10.466654 + gamma(00000366)= 10.466654 + z1= 1 0.413771941341230E-02 -0.253186887091712E-09 + + Lanczos iteration: 367 + alpha(00000367)= 0.000000 + beta (00000367)= 10.392395 + gamma(00000367)= 10.392395 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 368 + alpha(00000368)= 0.000000 + beta (00000368)= 10.462491 + gamma(00000368)= 10.462491 + z1= 1 -0.433678275063074E-02 0.206537228888536E-09 + + Lanczos iteration: 369 + alpha(00000369)= 0.000000 + beta (00000369)= 10.390619 + gamma(00000369)= 10.390619 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 370 + alpha(00000370)= 0.000000 + beta (00000370)= 10.485726 + gamma(00000370)= 10.485726 + z1= 1 0.420878874973895E-02 -0.136331216010321E-09 + + Lanczos iteration: 371 + alpha(00000371)= 0.000000 + beta (00000371)= 10.359971 + gamma(00000371)= 10.359971 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 372 + alpha(00000372)= 0.000000 + beta (00000372)= 10.463219 + gamma(00000372)= 10.463219 + z1= 1 -0.359229725549452E-02 -0.107889203023988E-09 + + Lanczos iteration: 373 + alpha(00000373)= 0.000000 + beta (00000373)= 10.310261 + gamma(00000373)= 10.310261 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 374 + alpha(00000374)= 0.000000 + beta (00000374)= 10.460578 + gamma(00000374)= 10.460578 + z1= 1 0.455254305813380E-02 0.349751933429007E-09 + + Lanczos iteration: 375 + alpha(00000375)= 0.000000 + beta (00000375)= 10.389023 + gamma(00000375)= 10.389023 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 376 + alpha(00000376)= 0.000000 + beta (00000376)= 10.449098 + gamma(00000376)= 10.449098 + z1= 1 -0.477558895255057E-02 -0.367820232096956E-09 + + Lanczos iteration: 377 + alpha(00000377)= 0.000000 + beta (00000377)= 10.437548 + gamma(00000377)= 10.437548 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 378 + alpha(00000378)= 0.000000 + beta (00000378)= 10.497896 + gamma(00000378)= 10.497896 + z1= 1 0.482154334368643E-02 0.164222360191058E-09 + + Lanczos iteration: 379 + alpha(00000379)= 0.000000 + beta (00000379)= 10.408496 + gamma(00000379)= 10.408496 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 380 + alpha(00000380)= 0.000000 + beta (00000380)= 10.491199 + gamma(00000380)= 10.491199 + z1= 1 -0.458768270538072E-02 -0.569773717139579E-10 + + Lanczos iteration: 381 + alpha(00000381)= 0.000000 + beta (00000381)= 10.391016 + gamma(00000381)= 10.391016 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 382 + alpha(00000382)= 0.000000 + beta (00000382)= 10.494767 + gamma(00000382)= 10.494767 + z1= 1 0.472638691623381E-02 -0.244559813393009E-09 + + Lanczos iteration: 383 + alpha(00000383)= 0.000000 + beta (00000383)= 10.410415 + gamma(00000383)= 10.410415 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 384 + alpha(00000384)= 0.000000 + beta (00000384)= 10.470090 + gamma(00000384)= 10.470090 + z1= 1 -0.480103925478615E-02 0.576014680343708E-09 + + Lanczos iteration: 385 + alpha(00000385)= 0.000000 + beta (00000385)= 10.386414 + gamma(00000385)= 10.386414 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 386 + alpha(00000386)= 0.000000 + beta (00000386)= 10.486836 + gamma(00000386)= 10.486836 + z1= 1 0.492240296605272E-02 -0.439289724029083E-09 + + Lanczos iteration: 387 + alpha(00000387)= 0.000000 + beta (00000387)= 10.410856 + gamma(00000387)= 10.410856 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 388 + alpha(00000388)= 0.000000 + beta (00000388)= 10.457171 + gamma(00000388)= 10.457171 + z1= 1 -0.426487862890264E-02 -0.113874078494904E-09 + + Lanczos iteration: 389 + alpha(00000389)= 0.000000 + beta (00000389)= 10.410997 + gamma(00000389)= 10.410997 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 390 + alpha(00000390)= 0.000000 + beta (00000390)= 10.470767 + gamma(00000390)= 10.470767 + z1= 1 0.395068464713688E-02 0.278677429684003E-09 + + Lanczos iteration: 391 + alpha(00000391)= 0.000000 + beta (00000391)= 10.375821 + gamma(00000391)= 10.375821 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 392 + alpha(00000392)= 0.000000 + beta (00000392)= 10.483090 + gamma(00000392)= 10.483090 + z1= 1 -0.365994362794121E-02 -0.270489788912738E-09 + + Lanczos iteration: 393 + alpha(00000393)= 0.000000 + beta (00000393)= 10.349495 + gamma(00000393)= 10.349495 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 394 + alpha(00000394)= 0.000000 + beta (00000394)= 10.506769 + gamma(00000394)= 10.506769 + z1= 1 0.370687880549221E-02 0.914871207410113E-09 + + Lanczos iteration: 395 + alpha(00000395)= 0.000000 + beta (00000395)= 10.342615 + gamma(00000395)= 10.342615 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 396 + alpha(00000396)= 0.000000 + beta (00000396)= 10.487927 + gamma(00000396)= 10.487927 + z1= 1 -0.308070888742159E-02 -0.134034156155574E-08 + + Lanczos iteration: 397 + alpha(00000397)= 0.000000 + beta (00000397)= 10.315262 + gamma(00000397)= 10.315262 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 398 + alpha(00000398)= 0.000000 + beta (00000398)= 10.457367 + gamma(00000398)= 10.457367 + z1= 1 0.301454206010378E-02 0.130468833264461E-08 + + Lanczos iteration: 399 + alpha(00000399)= 0.000000 + beta (00000399)= 10.319439 + gamma(00000399)= 10.319439 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 400 + alpha(00000400)= 0.000000 + beta (00000400)= 10.497971 + gamma(00000400)= 10.497971 + z1= 1 -0.255272820319170E-02 -0.116319425565761E-08 + + Lanczos iteration: 401 + alpha(00000401)= 0.000000 + beta (00000401)= 10.402314 + gamma(00000401)= 10.402314 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 402 + alpha(00000402)= 0.000000 + beta (00000402)= 10.469005 + gamma(00000402)= 10.469005 + z1= 1 0.231219334195213E-02 0.985775133603603E-09 + + Lanczos iteration: 403 + alpha(00000403)= 0.000000 + beta (00000403)= 10.388269 + gamma(00000403)= 10.388269 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 404 + alpha(00000404)= 0.000000 + beta (00000404)= 10.441111 + gamma(00000404)= 10.441111 + z1= 1 -0.245457607049945E-02 -0.689531545434248E-09 + + Lanczos iteration: 405 + alpha(00000405)= 0.000000 + beta (00000405)= 10.351713 + gamma(00000405)= 10.351713 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 406 + alpha(00000406)= 0.000000 + beta (00000406)= 10.458629 + gamma(00000406)= 10.458629 + z1= 1 0.233792915832584E-02 0.737710182702092E-09 + + Lanczos iteration: 407 + alpha(00000407)= 0.000000 + beta (00000407)= 10.378989 + gamma(00000407)= 10.378989 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 408 + alpha(00000408)= 0.000000 + beta (00000408)= 10.489632 + gamma(00000408)= 10.489632 + z1= 1 -0.181841536491566E-02 -0.848103348048126E-09 + + Lanczos iteration: 409 + alpha(00000409)= 0.000000 + beta (00000409)= 10.364732 + gamma(00000409)= 10.364732 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 410 + alpha(00000410)= 0.000000 + beta (00000410)= 10.459291 + gamma(00000410)= 10.459291 + z1= 1 0.157013378965034E-02 0.100184372340477E-08 + + Lanczos iteration: 411 + alpha(00000411)= 0.000000 + beta (00000411)= 10.394161 + gamma(00000411)= 10.394161 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 412 + alpha(00000412)= 0.000000 + beta (00000412)= 10.482992 + gamma(00000412)= 10.482992 + z1= 1 -0.172680274693260E-02 -0.103059926604988E-08 + + Lanczos iteration: 413 + alpha(00000413)= 0.000000 + beta (00000413)= 10.259221 + gamma(00000413)= 10.259221 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 414 + alpha(00000414)= 0.000000 + beta (00000414)= 10.517362 + gamma(00000414)= 10.517362 + z1= 1 0.185589834236400E-02 0.685295817048372E-09 + + Lanczos iteration: 415 + alpha(00000415)= 0.000000 + beta (00000415)= 10.220022 + gamma(00000415)= 10.220022 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 416 + alpha(00000416)= 0.000000 + beta (00000416)= 10.545233 + gamma(00000416)= 10.545233 + z1= 1 -0.135414554060301E-02 -0.358390182419630E-09 + + Lanczos iteration: 417 + alpha(00000417)= 0.000000 + beta (00000417)= 10.317505 + gamma(00000417)= 10.317505 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 418 + alpha(00000418)= 0.000000 + beta (00000418)= 10.543463 + gamma(00000418)= 10.543463 + z1= 1 0.342921697694072E-03 0.186685639250997E-09 + + Lanczos iteration: 419 + alpha(00000419)= 0.000000 + beta (00000419)= 10.233599 + gamma(00000419)= 10.233599 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 420 + alpha(00000420)= 0.000000 + beta (00000420)= 10.569032 + gamma(00000420)= 10.569032 + z1= 1 -0.115272975405180E-03 -0.212176056306229E-09 + + Lanczos iteration: 421 + alpha(00000421)= 0.000000 + beta (00000421)= 10.275091 + gamma(00000421)= 10.275091 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 422 + alpha(00000422)= 0.000000 + beta (00000422)= 10.572183 + gamma(00000422)= 10.572183 + z1= 1 0.366565235598932E-03 0.131772109845626E-09 + + Lanczos iteration: 423 + alpha(00000423)= 0.000000 + beta (00000423)= 10.313094 + gamma(00000423)= 10.313094 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 424 + alpha(00000424)= 0.000000 + beta (00000424)= 10.493507 + gamma(00000424)= 10.493507 + z1= 1 0.185266604014099E-03 0.259769964592530E-09 + + Lanczos iteration: 425 + alpha(00000425)= 0.000000 + beta (00000425)= 10.295396 + gamma(00000425)= 10.295396 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 426 + alpha(00000426)= 0.000000 + beta (00000426)= 10.518054 + gamma(00000426)= 10.518054 + z1= 1 -0.337319031387170E-03 -0.650487498575784E-09 + + Lanczos iteration: 427 + alpha(00000427)= 0.000000 + beta (00000427)= 10.346426 + gamma(00000427)= 10.346426 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 428 + alpha(00000428)= 0.000000 + beta (00000428)= 10.483475 + gamma(00000428)= 10.483475 + z1= 1 0.485211668934778E-03 0.501236398503665E-09 + + Lanczos iteration: 429 + alpha(00000429)= 0.000000 + beta (00000429)= 10.330676 + gamma(00000429)= 10.330676 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 430 + alpha(00000430)= 0.000000 + beta (00000430)= 10.481682 + gamma(00000430)= 10.481682 + z1= 1 -0.279963938393708E-03 -0.271848179444957E-09 + + Lanczos iteration: 431 + alpha(00000431)= 0.000000 + beta (00000431)= 10.325947 + gamma(00000431)= 10.325947 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 432 + alpha(00000432)= 0.000000 + beta (00000432)= 10.487586 + gamma(00000432)= 10.487586 + z1= 1 0.882179104829527E-03 0.274312301416476E-09 + + Lanczos iteration: 433 + alpha(00000433)= 0.000000 + beta (00000433)= 10.340079 + gamma(00000433)= 10.340079 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 434 + alpha(00000434)= 0.000000 + beta (00000434)= 10.459315 + gamma(00000434)= 10.459315 + z1= 1 -0.760707331392538E-03 -0.358139482161551E-09 + + Lanczos iteration: 435 + alpha(00000435)= 0.000000 + beta (00000435)= 10.308566 + gamma(00000435)= 10.308566 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 436 + alpha(00000436)= 0.000000 + beta (00000436)= 10.496935 + gamma(00000436)= 10.496935 + z1= 1 0.740553380348841E-03 0.495791756811143E-09 + + Lanczos iteration: 437 + alpha(00000437)= 0.000000 + beta (00000437)= 10.293810 + gamma(00000437)= 10.293810 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 438 + alpha(00000438)= 0.000000 + beta (00000438)= 10.496208 + gamma(00000438)= 10.496208 + z1= 1 0.785999092320425E-04 -0.892794626863012E-09 + + Lanczos iteration: 439 + alpha(00000439)= 0.000000 + beta (00000439)= 10.320638 + gamma(00000439)= 10.320638 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 440 + alpha(00000440)= 0.000000 + beta (00000440)= 10.482642 + gamma(00000440)= 10.482642 + z1= 1 -0.323290536614656E-03 0.117746761246643E-08 + + Lanczos iteration: 441 + alpha(00000441)= 0.000000 + beta (00000441)= 10.371534 + gamma(00000441)= 10.371534 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 442 + alpha(00000442)= 0.000000 + beta (00000442)= 10.427407 + gamma(00000442)= 10.427407 + z1= 1 0.389497558910070E-03 -0.121797999924666E-08 + + Lanczos iteration: 443 + alpha(00000443)= 0.000000 + beta (00000443)= 10.351194 + gamma(00000443)= 10.351194 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 444 + alpha(00000444)= 0.000000 + beta (00000444)= 10.395598 + gamma(00000444)= 10.395598 + z1= 1 -0.781847169887460E-03 0.974580384926690E-09 + + Lanczos iteration: 445 + alpha(00000445)= 0.000000 + beta (00000445)= 10.360777 + gamma(00000445)= 10.360777 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 446 + alpha(00000446)= 0.000000 + beta (00000446)= 10.475001 + gamma(00000446)= 10.475001 + z1= 1 0.156021533947866E-02 -0.822564126025122E-09 + + Lanczos iteration: 447 + alpha(00000447)= 0.000000 + beta (00000447)= 10.302338 + gamma(00000447)= 10.302338 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 448 + alpha(00000448)= 0.000000 + beta (00000448)= 10.474831 + gamma(00000448)= 10.474831 + z1= 1 -0.153916155782194E-02 0.873897423148791E-09 + + Lanczos iteration: 449 + alpha(00000449)= 0.000000 + beta (00000449)= 10.337638 + gamma(00000449)= 10.337638 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 450 + alpha(00000450)= 0.000000 + beta (00000450)= 10.479635 + gamma(00000450)= 10.479635 + z1= 1 0.122763666718021E-02 -0.685329668245770E-09 + + Lanczos iteration: 451 + alpha(00000451)= 0.000000 + beta (00000451)= 10.387322 + gamma(00000451)= 10.387322 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 452 + alpha(00000452)= 0.000000 + beta (00000452)= 10.418644 + gamma(00000452)= 10.418644 + z1= 1 -0.148194505738685E-02 0.512746274028398E-09 + + Lanczos iteration: 453 + alpha(00000453)= 0.000000 + beta (00000453)= 10.323379 + gamma(00000453)= 10.323379 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 454 + alpha(00000454)= 0.000000 + beta (00000454)= 10.451803 + gamma(00000454)= 10.451803 + z1= 1 0.251897897255026E-02 -0.454921833602066E-09 + + Lanczos iteration: 455 + alpha(00000455)= 0.000000 + beta (00000455)= 10.375633 + gamma(00000455)= 10.375633 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 456 + alpha(00000456)= 0.000000 + beta (00000456)= 10.412705 + gamma(00000456)= 10.412705 + z1= 1 -0.258338522543564E-02 0.541691599656945E-09 + + Lanczos iteration: 457 + alpha(00000457)= 0.000000 + beta (00000457)= 10.366225 + gamma(00000457)= 10.366225 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 458 + alpha(00000458)= 0.000000 + beta (00000458)= 10.454412 + gamma(00000458)= 10.454412 + z1= 1 0.242178864766747E-02 -0.408495941635551E-09 + + Lanczos iteration: 459 + alpha(00000459)= 0.000000 + beta (00000459)= 10.425775 + gamma(00000459)= 10.425775 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 460 + alpha(00000460)= 0.000000 + beta (00000460)= 10.469923 + gamma(00000460)= 10.469923 + z1= 1 -0.224182560052601E-02 0.346484266570881E-09 + + Lanczos iteration: 461 + alpha(00000461)= 0.000000 + beta (00000461)= 10.417752 + gamma(00000461)= 10.417752 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 462 + alpha(00000462)= 0.000000 + beta (00000462)= 10.429004 + gamma(00000462)= 10.429004 + z1= 1 0.257548382955702E-02 -0.145169598117132E-10 + + Lanczos iteration: 463 + alpha(00000463)= 0.000000 + beta (00000463)= 10.389974 + gamma(00000463)= 10.389974 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 464 + alpha(00000464)= 0.000000 + beta (00000464)= 10.447644 + gamma(00000464)= 10.447644 + z1= 1 -0.232282497635825E-02 -0.363623116168767E-09 + + Lanczos iteration: 465 + alpha(00000465)= 0.000000 + beta (00000465)= 10.400867 + gamma(00000465)= 10.400867 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 466 + alpha(00000466)= 0.000000 + beta (00000466)= 10.459168 + gamma(00000466)= 10.459168 + z1= 1 0.217611845897968E-02 0.687276923211550E-09 + + Lanczos iteration: 467 + alpha(00000467)= 0.000000 + beta (00000467)= 10.375689 + gamma(00000467)= 10.375689 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 468 + alpha(00000468)= 0.000000 + beta (00000468)= 10.438438 + gamma(00000468)= 10.438438 + z1= 1 -0.235819664537963E-02 -0.788769215280495E-09 + + Lanczos iteration: 469 + alpha(00000469)= 0.000000 + beta (00000469)= 10.310301 + gamma(00000469)= 10.310301 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 470 + alpha(00000470)= 0.000000 + beta (00000470)= 10.435906 + gamma(00000470)= 10.435906 + z1= 1 0.272080831570880E-02 0.910975298600253E-09 + + Lanczos iteration: 471 + alpha(00000471)= 0.000000 + beta (00000471)= 10.372629 + gamma(00000471)= 10.372629 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 472 + alpha(00000472)= 0.000000 + beta (00000472)= 10.435679 + gamma(00000472)= 10.435679 + z1= 1 -0.245314384080949E-02 -0.998698089125453E-09 + + Lanczos iteration: 473 + alpha(00000473)= 0.000000 + beta (00000473)= 10.396498 + gamma(00000473)= 10.396498 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 474 + alpha(00000474)= 0.000000 + beta (00000474)= 10.417302 + gamma(00000474)= 10.417302 + z1= 1 0.192478316506446E-02 0.869605252722474E-09 + + Lanczos iteration: 475 + alpha(00000475)= 0.000000 + beta (00000475)= 10.339728 + gamma(00000475)= 10.339728 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 476 + alpha(00000476)= 0.000000 + beta (00000476)= 10.426595 + gamma(00000476)= 10.426595 + z1= 1 -0.245018892758997E-02 -0.518493884925277E-09 + + Lanczos iteration: 477 + alpha(00000477)= 0.000000 + beta (00000477)= 10.341716 + gamma(00000477)= 10.341716 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 478 + alpha(00000478)= 0.000000 + beta (00000478)= 10.437942 + gamma(00000478)= 10.437942 + z1= 1 0.194818943647213E-02 0.157976615350417E-09 + + Lanczos iteration: 479 + alpha(00000479)= 0.000000 + beta (00000479)= 10.411091 + gamma(00000479)= 10.411091 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 480 + alpha(00000480)= 0.000000 + beta (00000480)= 10.479436 + gamma(00000480)= 10.479436 + z1= 1 -0.167518976539819E-02 -0.141587462816671E-09 + + Lanczos iteration: 481 + alpha(00000481)= 0.000000 + beta (00000481)= 10.392485 + gamma(00000481)= 10.392485 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 482 + alpha(00000482)= 0.000000 + beta (00000482)= 10.468747 + gamma(00000482)= 10.468747 + z1= 1 0.224624808263041E-02 0.492357622981245E-09 + + Lanczos iteration: 483 + alpha(00000483)= 0.000000 + beta (00000483)= 10.439426 + gamma(00000483)= 10.439426 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 484 + alpha(00000484)= 0.000000 + beta (00000484)= 10.469332 + gamma(00000484)= 10.469332 + z1= 1 -0.212040989650829E-02 -0.994904449494775E-09 + + Lanczos iteration: 485 + alpha(00000485)= 0.000000 + beta (00000485)= 10.473957 + gamma(00000485)= 10.473957 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 486 + alpha(00000486)= 0.000000 + beta (00000486)= 10.480102 + gamma(00000486)= 10.480102 + z1= 1 0.143956113702187E-02 0.114611078631387E-08 + + Lanczos iteration: 487 + alpha(00000487)= 0.000000 + beta (00000487)= 10.382430 + gamma(00000487)= 10.382430 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 488 + alpha(00000488)= 0.000000 + beta (00000488)= 10.419895 + gamma(00000488)= 10.419895 + z1= 1 -0.166108638041378E-02 -0.124428593238645E-08 + + Lanczos iteration: 489 + alpha(00000489)= 0.000000 + beta (00000489)= 10.379906 + gamma(00000489)= 10.379906 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 490 + alpha(00000490)= 0.000000 + beta (00000490)= 10.443009 + gamma(00000490)= 10.443009 + z1= 1 0.222370731269062E-02 0.120257364555007E-08 + + Lanczos iteration: 491 + alpha(00000491)= 0.000000 + beta (00000491)= 10.373934 + gamma(00000491)= 10.373934 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 492 + alpha(00000492)= 0.000000 + beta (00000492)= 10.472571 + gamma(00000492)= 10.472571 + z1= 1 -0.193575263942328E-02 -0.837246658321486E-09 + + Lanczos iteration: 493 + alpha(00000493)= 0.000000 + beta (00000493)= 10.419856 + gamma(00000493)= 10.419856 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 494 + alpha(00000494)= 0.000000 + beta (00000494)= 10.480352 + gamma(00000494)= 10.480352 + z1= 1 0.117883505717318E-02 0.495728882449935E-09 + + Lanczos iteration: 495 + alpha(00000495)= 0.000000 + beta (00000495)= 10.362548 + gamma(00000495)= 10.362548 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 496 + alpha(00000496)= 0.000000 + beta (00000496)= 10.433336 + gamma(00000496)= 10.433336 + z1= 1 -0.137089340085599E-02 -0.184654295543388E-09 + + Lanczos iteration: 497 + alpha(00000497)= 0.000000 + beta (00000497)= 10.434227 + gamma(00000497)= 10.434227 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 498 + alpha(00000498)= 0.000000 + beta (00000498)= 10.460484 + gamma(00000498)= 10.460484 + z1= 1 0.223747200926554E-02 -0.241059536874454E-09 + + Lanczos iteration: 499 + alpha(00000499)= 0.000000 + beta (00000499)= 10.367476 + gamma(00000499)= 10.367476 + z1= 1 0.000000000000000E+00 0.000000000000000E+00 + + Lanczos iteration: 500 + alpha(00000500)= 0.000000 + beta (00000500)= 10.448949 + gamma(00000500)= 10.448949 + z1= 1 -0.172624520576860E-02 0.298944258921247E-09 + End of Lanczos iterations + Finished linear response calculation... + + lr_eels_main : 71.40s CPU 74.77s WALL ( 1 calls) + lr_solve_e : 0.70s CPU 0.71s WALL ( 1 calls) + one_step : 66.70s CPU 69.89s WALL ( 500 calls) + + lr_apply : 63.50s CPU 66.59s WALL ( 500 calls) + lr_apply_int : 51.15s CPU 53.48s WALL ( 250 calls) + lr_apply_no : 12.14s CPU 12.92s WALL ( 250 calls) + + h_psi : 19.77s CPU 20.94s WALL ( 4407 calls) + lr_calc_dens : 18.60s CPU 19.52s WALL ( 250 calls) + incdrhoscf : 9.58s CPU 10.42s WALL ( 2000 calls) + lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls) + dv_of_drho : 0.13s CPU 0.13s WALL ( 250 calls) + lr_dot : 0.20s CPU 0.21s WALL ( 750 calls) + ortho : 2.20s CPU 2.11s WALL ( 2008 calls) + + + US routines + s_psi : 3.97s CPU 3.92s WALL ( 10415 calls) + lr_apply_s : 2.52s CPU 2.60s WALL ( 500 calls) + addusdbec_nc : 0.58s CPU 0.71s WALL ( 2000 calls) + lr_addusdden : 7.92s CPU 7.93s WALL ( 250 calls) + lr_addus_dvp : 0.02s CPU 0.02s WALL ( 8 calls) + lr_sm1_initi : 0.60s CPU 0.62s WALL ( 8 calls) + lr_sm1_psi_t : 2.22s CPU 2.43s WALL ( 4008 calls) + + General routines + calbec : 3.29s CPU 3.47s WALL ( 16431 calls) + fft : 0.79s CPU 0.80s WALL ( 1775 calls) + ffts : 0.04s CPU 0.05s WALL ( 508 calls) + fftw : 29.08s CPU 31.20s WALL ( 1032252 calls) + interpolate : 0.19s CPU 0.18s WALL ( 508 calls) + davcio : 0.34s CPU 0.36s WALL ( 10080 calls) + + Parallel routines + + EELS routines + lr_run_nscf : 2.82s CPU 2.94s WALL ( 1 calls) + lr_setup_nsc : 0.00s CPU 0.00s WALL ( 1 calls) + lr_calc_dens : 18.60s CPU 19.52s WALL ( 250 calls) + lr_dvpsi_eel : 0.69s CPU 0.71s WALL ( 8 calls) + lr_smallgq : 0.00s CPU 0.00s WALL ( 1 calls) + lr_summary : 0.00s CPU 0.00s WALL ( 1 calls) + + + turboEELS : 1m11.40s CPU 1m14.77s WALL + + + This run was terminated on: 17:38:51 13May2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.in b/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.in new file mode 100644 index 000000000..55e4c4543 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.in @@ -0,0 +1,13 @@ + &lr_input + prefix = 'Bi', + outdir = '/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/', + eels = .true. + itermax0 = 500, + itermax = 10000, + extrapolation = "osc", + epsil = 0.035, + units = 1, + start = 0.0, + end = 50.0, + increment = 0.1 + / diff --git a/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.out b/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.out new file mode 100644 index 000000000..8a1ebb2f1 --- /dev/null +++ b/TDDFPT/examples/example17/reference/Bi.tddfpt_pp.out @@ -0,0 +1,48 @@ + Warning: Only a single CPU will be used! + + Program TDDFPT_PP v.6.4.1 starts on 13May2019 at 17:38:51 + + 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 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + + Reading 500 Lanczos steps + 500 steps will be considered + + Lanczos coefficients: + Average = 10.41484769 + Average oscillation amplitude = 0.04860237 + + Data ready, starting to calculate observables... + + Broadening = 0.03500000 Ry + + Output file name for the susceptibility: Bi.plot_chi.dat + + Output file name for the inverse and direct dielectric function: Bi.plot_eps.dat + + Functions are reported in \hbar.\omega Energy unit is (eV) + + The f-sum rule is given by Eq.(6) in Comput. Phys. Commun. 196, 460 (2015). + Integration in the range from 0.00 to 50.00 eV. + The number of valence (and semicore) electrons in the unit cell: 16.00 + The exact number of electrons: 30.00 + The violation of the f-sum rule: 46.66 % + + TDDFPT_PP : 0.34s CPU 0.44s WALL + + + This run was terminated on: 17:38:51 13May2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/TDDFPT/examples/example17/run_example b/TDDFPT/examples/example17/run_example new file mode 100755 index 000000000..e3dd17d45 --- /dev/null +++ b/TDDFPT/examples/example17/run_example @@ -0,0 +1,167 @@ +#!/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 +$ECHO "This example shows how to use pw.x, turbo_eels.x, and turbo_spectrum.x" +$ECHO "to calculate the electron energy loss spectrum of bulk bismuth." + +# set the needed environment variables +. ../../../environment_variables + +# required executables and pseudopotentials +BIN_LIST="pw.x turbo_eels.x turbo_spectrum.x" +PSEUDO_LIST="Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF" + +$ECHO +$ECHO " executables directory: $BIN_DIR" +$ECHO " pseudo directory: $PSEUDO_DIR" +$ECHO " temporary directory: $TMP_DIR" +$ECHO +$ECHO " checking that needed directories and files exist...\c" + +# check for directories +for DIR in "$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" + $ECHO "Aborting" + exit 1 + fi +done +$ECHO " 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 $PARA_POSTFIX" +TURBO_EELS_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_eels.x $PARA_POSTFIX" +TURBO_SPECTRUM_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_spectrum.x $PARA_POSTFIX" +$ECHO +$ECHO " running pw.x as: $PW_COMMAND" +$ECHO " running turbo_eels.x as: $TURBO_EELS_COMMAND" +$ECHO " running turbo_spectrum.x as: $TURBO_SPECTRUM_COMMAND" +$ECHO + +# clean TMP_DIR +$ECHO " cleaning $TMP_DIR...\c" +rm -rf $TMP_DIR/* +$ECHO " done" + +PREFIX='Bi' + +# self-consistent calculation +cat > $PREFIX.scf.in << EOF + &control + calculation='scf' + restart_mode='from_scratch', + prefix='$PREFIX' + pseudo_dir = '$PSEUDO_DIR/' + outdir='$TMP_DIR/' + / + &system + ibrav = 5, + celldm(1) = 8.880, + celldm(4) = 0.530, + nat = 2, + ntyp = 1, + ecutwfc= 20, + ecutrho= 160, + occupations = 'smearing', + smearing = 'mv', + degauss = 0.02, + lspinorb = .true. + noncolin = .true. + / + &electrons + conv_thr = 1.0d-10 + / +ATOMIC_SPECIES +Bi 208.98038 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} +Bi 0.235588863 0.235588863 0.235588863 +Bi -0.235588863 -0.235588863 -0.235588863 +K_POINTS {automatic} +2 2 2 0 0 0 +EOF +$ECHO " Running the SCF calculation for $PREFIX..." +$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out +$ECHO " done" + + +# Perform the linear-response calculation +cat > $PREFIX.tddfpt.in << EOF + &lr_input + prefix = '$PREFIX', + outdir = '$TMP_DIR/', + restart_step = 250, + restart = .false. + / + &lr_control + itermax = 500, + q1 = 0.000, + q2 = 0.000, + q3 = 0.150 + / +EOF +$ECHO " Running the TDDFPT calculation for $PREFIX..." +$TURBO_EELS_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out +$ECHO " done" + + +# Perform the postprocessing spectrum calculation +cat > $PREFIX.tddfpt_pp.in << EOF + &lr_input + prefix = '$PREFIX', + outdir = '$TMP_DIR/', + eels = .true. + itermax0 = 500, + itermax = 10000, + extrapolation = "osc", + epsil = 0.035, + units = 1, + start = 0.0, + end = 50.0, + increment = 0.1 + / +EOF +$ECHO " Running the postprocessing spectrum calculation for $PREFIX..." +$TURBO_SPECTRUM_COMMAND < $PREFIX.tddfpt_pp.in > $PREFIX.tddfpt_pp.out +$ECHO " done" diff --git a/TDDFPT/src/Makefile b/TDDFPT/src/Makefile index 9c7f4df7b..f33daf8be 100644 --- a/TDDFPT/src/Makefile +++ b/TDDFPT/src/Makefile @@ -62,7 +62,7 @@ lr_test_restart.o\ lr_dav_debug.o\ plugin_tddfpt_potential.o -TLDEPS=phlibs +TLDEPS=lrmods all : tldeps libtddfpt.a turbo_lanczos.x turbo_davidson.x turbo_eels.x diff --git a/TDDFPT/src/compute_intq.f90 b/TDDFPT/src/compute_intq.f90 index efee9937e..e5f2c171c 100644 --- a/TDDFPT/src/compute_intq.f90 +++ b/TDDFPT/src/compute_intq.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2008 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -20,8 +20,7 @@ SUBROUTINE compute_intq USE cell_base, ONLY : omega USE uspp, ONLY : okvan USE uspp_param, ONLY : upf, lmaxq, nh, nhm - - USE lr_variables, ONLY : intq + USE lr_variables, ONLY : intq USE qpoint, ONLY : xq, eigqts IMPLICIT NONE @@ -34,7 +33,6 @@ SUBROUTINE compute_intq ! the values of q+G ! the spherical harmonics - ! work space COMPLEX(DP) :: qgm(1), aux1 REAL(DP) :: qmod(1), zero(3,1), qg(3,1) @@ -50,7 +48,7 @@ SUBROUTINE compute_intq zero=0.0_DP CALL setqmod (1, xq, zero, qmod, qg) CALL ylmr2 (lmaxq * lmaxq, 1, qg, qmod, ylmk0) - qmod(1) = SQRT (qmod(1) ) + qmod(1) = SQRT (qmod(1)) DO nt = 1, ntyp IF (upf(nt)%tvanp ) THEN diff --git a/TDDFPT/src/dveqpsi_us_only.f90 b/TDDFPT/src/dveqpsi_us_only.f90 deleted file mode 100644 index e19ceee95..000000000 --- a/TDDFPT/src/dveqpsi_us_only.f90 +++ /dev/null @@ -1,110 +0,0 @@ -! -! Copyright (C) 2001-2019 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 . -! -!---------------------------------------------------------------------- -SUBROUTINE dveqpsi_us_only (npwq, ik) - !---------------------------------------------------------------------- - ! - ! This routine computes the contribution of the Fourier transform - ! of the augmentation function at the given q, and adds it to - ! dvpsi. - ! - USE kinds, ONLY : DP - USE uspp_param, ONLY : upf, nh - USE uspp, ONLY : vkb, okvan -! modules from pwcom - USE lsda_mod, ONLY : lsda, current_spin, isk - USE ions_base, ONLY : ntyp => nsp, nat, ityp - USE wvfct, ONLY : nbnd, npwx - USE noncollin_module, ONLY : noncolin, npol -! modules from phcom - USE qpoint, ONLY : ikks -! USE optical, ONLY : intq, intq_nc - USE lrus, ONLY : becp1 - USE eqv, ONLY : dvpsi - IMPLICIT NONE - ! - ! The dummy variables - ! - INTEGER :: ik, npwq - ! input: the k point - ! input: number of plane waves at the q point - - ! And the local variables - ! - INTEGER :: na, nt, ibnd, ih, jh, ijkb0, ikk, ikb, jkb, is, js, ijs - ! counter on atoms - ! counter on atomic types - ! counter on bands - ! counter on beta functions - ! counter on beta functions - ! auxiliary variable for indexing - ! counter on the k points - ! counter on vkb - ! counter on vkb - COMPLEX(DP) :: sum0, sum_nc(npol) - ! auxiliary variable - - IF (.NOT.okvan) RETURN - CALL start_clock ('dveqpsi_us_only') - ikk = ikks(ik) - IF (lsda) current_spin = isk (ikk) - ijkb0 = 0 - DO nt = 1, ntyp - IF (upf(nt)%tvanp ) THEN - DO na = 1, nat - IF (ityp (na)==nt) THEN - ! - ! we multiply the integral for the becp term and the beta_n - ! - DO ibnd = 1, nbnd - DO ih = 1, nh (nt) - ikb = ijkb0 + ih - IF (noncolin) THEN - sum_nc = (0.d0, 0.d0) - ELSE - sum0 = (0.d0, 0.d0) - END IF - DO jh = 1, nh (nt) - jkb = ijkb0 + jh - IF (noncolin) THEN - ijs=0 - DO is=1,npol - DO js=1,npol - ijs=ijs+1 - sum_nc(is)=sum_nc(is)+ & - intq_nc(ih,jh,na,ijs)* & - becp1(ik)%nc(jkb, js, ibnd) - ENDDO - ENDDO - ELSE - sum0 = sum0 + intq (ih, jh, na)* & - becp1(ik)%k(jkb, ibnd) - ENDIF - ENDDO - IF (noncolin) THEN - CALL zaxpy(npwq,sum_nc(1),vkb(1,ikb),1,dvpsi(1,ibnd),1) - CALL zaxpy(npwq,sum_nc(2),vkb(1,ikb),1, & - dvpsi(1+npwx,ibnd),1) - ELSE - CALL zaxpy(npwq,sum0,vkb(1,ikb),1,dvpsi(1,ibnd),1) - ENDIF - ENDDO - ENDDO - ijkb0 = ijkb0 + nh (nt) - ENDIF - ENDDO - ELSE - DO na = 1, nat - IF (ityp (na)==nt) ijkb0 = ijkb0 + nh (nt) - ENDDO - ENDIF - ENDDO - - CALL stop_clock ('dveqpsi_us_only') - RETURN -END SUBROUTINE dveqpsi_us_only diff --git a/TDDFPT/src/lr_addus_dvpsi.f90 b/TDDFPT/src/lr_addus_dvpsi.f90 index f2aaee9d8..8074033c3 100644 --- a/TDDFPT/src/lr_addus_dvpsi.f90 +++ b/TDDFPT/src/lr_addus_dvpsi.f90 @@ -6,7 +6,7 @@ ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------------- -SUBROUTINE lr_addus_dvpsi (npwq, ik,psi,dvpsi) +SUBROUTINE lr_addus_dvpsi (npwq, ik, psi, dvpsi) !---------------------------------------------------------------------- !--------------------------------------------------------------------------- ! @@ -14,25 +14,24 @@ SUBROUTINE lr_addus_dvpsi (npwq, ik,psi,dvpsi) ! ... and then sum up the input wavefunction and the ultrasoft term. ! ! ... input: - ! - ! ... ik given k point - ! ... lda leading dimension of the array psi - ! ... n true dimension of psi - ! ... m number of bands of psi + ! ... ik given k point + ! ... npwq true dimension of psi + ! ... psi input array ! ! Written by Iurii Timrov (2015) ! Generalized to the relativistic case by Andrea Dal Corso (2018) ! - USE kinds, ONLY : DP - USE uspp_param, ONLY : upf, nh - USE uspp, ONLY : vkb, okvan - USE lsda_mod, ONLY : lsda, current_spin, isk - USE ions_base, ONLY : ntyp => nsp, nat, ityp - USE wvfct, ONLY : nbnd, npwx + USE kinds, ONLY : DP + USE uspp_param, ONLY : upf, nh + USE uspp, ONLY : vkb, okvan + USE lsda_mod, ONLY : lsda, current_spin, isk + USE ions_base, ONLY : ntyp => nsp, nat, ityp + USE wvfct, ONLY : nbnd, npwx USE noncollin_module, ONLY : noncolin, npol - USE qpoint, ONLY : ikks - USE lr_variables, ONLY : intq, intq_nc - USE lrus, ONLY : becp1 + USE qpoint, ONLY : ikks + USE lr_variables, ONLY : intq, intq_nc + USE lrus, ONLY : becp1 + IMPLICIT NONE ! ! The dummy variables diff --git a/TDDFPT/src/lr_alloc_init.f90 b/TDDFPT/src/lr_alloc_init.f90 index b33064ce5..28729172a 100644 --- a/TDDFPT/src/lr_alloc_init.f90 +++ b/TDDFPT/src/lr_alloc_init.f90 @@ -15,7 +15,7 @@ SUBROUTINE lr_alloc_init() USE kinds, ONLY : dp USE ions_base, ONLY : nat USE uspp, ONLY : nkb, okvan - USE lrus, ONLY : bbk, bbg, bbnc_sm1 + USE lrus, ONLY : bbk, bbg, bbnc USE uspp_param, ONLY : nhm USE fft_base, ONLY : dfftp, dffts USE klist, ONLY : nks @@ -183,7 +183,7 @@ SUBROUTINE lr_alloc_init() IF (noncolin) THEN ALLOCATE (int3_nc(nhm,nhm,nat,nspin,1)) int3_nc = (0.0d0, 0.0d0) - ALLOCATE(bbnc_sm1(nkb*npol, nkb*npol, nksq)) + ALLOCATE(bbnc(nkb*npol, nkb*npol, nksq)) ELSE ALLOCATE(bbk(nkb, nkb, nksq)) ENDIF diff --git a/TDDFPT/src/lr_apply_liouvillian.f90 b/TDDFPT/src/lr_apply_liouvillian.f90 index 5417a9783..c62b463d4 100644 --- a/TDDFPT/src/lr_apply_liouvillian.f90 +++ b/TDDFPT/src/lr_apply_liouvillian.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -295,12 +295,8 @@ SUBROUTINE lr_apply_liouvillian( evc1, evc1_new, interaction ) ! interaction=.true.: S^{-1} P_c^+(k) { (H(k)-E(k)*S) * evc1(k) + dV_HXC * revc0(k) } ! DO ik = 1, nks - ! - CALL lr_sm1_psi_tpw ( ik, npwx, ngk(ik), nbnd, & + CALL lr_sm1_psi_tpw (ik, npwx, ngk(ik), nbnd, & & sevc1_new(1,1,ik), evc1_new(1,1,ik)) -! CALL lr_sm1_psi (.FALSE., ik, npwx, ngk(ik), nbnd, & -! & sevc1_new(1,1,ik), evc1_new(1,1,ik)) - ! ENDDO ! IF (allocated(dvrs)) DEALLOCATE(dvrs) diff --git a/TDDFPT/src/lr_apply_liouvillian_eels.f90 b/TDDFPT/src/lr_apply_liouvillian_eels.f90 index dd61ae5a0..befe8ffdf 100644 --- a/TDDFPT/src/lr_apply_liouvillian_eels.f90 +++ b/TDDFPT/src/lr_apply_liouvillian_eels.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -291,8 +291,8 @@ SUBROUTINE lr_apply_liouvillian_eels ( evc1, evc1_new, interaction ) ! evc1_new = S^{-1} * sevc1_new ! If not ultrasoft: evc1_new = sevc1_new ! - CALL lr_sm1_psi_tpw ( ik, npwx, npwq, nbnd_occ(ikk), & - & sevc1_new(1,1,ik), evc1_new(1,1,ik)) + CALL lr_sm1_psi_tpw (ik, npwx, npwq, nbnd_occ(ikk), & + & sevc1_new(1,1,ik), evc1_new(1,1,ik)) ! ENDDO ! loop on ik ! diff --git a/TDDFPT/src/lr_dealloc.f90 b/TDDFPT/src/lr_dealloc.f90 index dd6172284..d4ce077fe 100644 --- a/TDDFPT/src/lr_dealloc.f90 +++ b/TDDFPT/src/lr_dealloc.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -24,8 +24,7 @@ SUBROUTINE lr_dealloc() & w_T_zeta_store, chi, rho_1_tot, rho_1_tot_im USE lr_exx_kernel, ONLY : lr_exx_dealloc USE becmod, ONLY : bec_type, becp, deallocate_bec_type - USE lrus, ONLY : int3, int3_nc, becp1, & - & bbg, bbk, bbnc_sm1, bbnc + USE lrus, ONLY : int3, int3_nc, becp1, bbg, bbk, bbnc USE qpoint, ONLY : ikks, ikqs, eigqts USE eqv, ONLY : dmuxc, evq, dpsi, dvpsi USE control_lr, ONLY : nbnd_occ @@ -53,7 +52,6 @@ SUBROUTINE lr_dealloc() IF (allocated(bbg)) DEALLOCATE(bbg) IF (allocated(bbk)) DEALLOCATE(bbk) IF (allocated(bbnc)) DEALLOCATE(bbnc) - IF (allocated(bbnc_sm1)) DEALLOCATE(bbnc_sm1) ! IF (project) THEN DEALLOCATE(F) diff --git a/TDDFPT/src/lr_dvpsi_e.f90 b/TDDFPT/src/lr_dvpsi_e.f90 index 22f4406f0..971e844a0 100644 --- a/TDDFPT/src/lr_dvpsi_e.f90 +++ b/TDDFPT/src/lr_dvpsi_e.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -149,7 +149,6 @@ SUBROUTINE lr_dvpsi_e(ik,ipol,dvpsi) ALLOCATE (spsi ( npwx*npol, nbnd)) CALL lr_sm1_initialize() CALL lr_sm1_psi_tpw (ik,npwx,ngk(ik),nbnd,dvpsi,spsi) -! CALL lr_sm1_psi(.TRUE.,ik,npwx,ngk(ik),nbnd,dvpsi,spsi) dvpsi(:,:) = spsi(:,:) DEALLOCATE(spsi) ENDIF diff --git a/TDDFPT/src/lr_dvpsi_eels.f90 b/TDDFPT/src/lr_dvpsi_eels.f90 index d27b3aea2..bb27417d3 100644 --- a/TDDFPT/src/lr_dvpsi_eels.f90 +++ b/TDDFPT/src/lr_dvpsi_eels.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -118,7 +118,7 @@ SUBROUTINE lr_dvpsi_eels (ik, dvpsi1, dvpsi2) ! Calculate beta-functions vkb at point k+q CALL init_us_2(npwq, igk_k(1,ikq), xk(1,ikq), vkb) ! - CALL lr_addus_dvpsi ( npwq,ik, dvpsi1, dpsi) + CALL lr_addus_dvpsi (npwq, ik, dvpsi1, dpsi) ! dvpsi1 = dpsi dpsi(:,:) = (0.d0, 0.d0) @@ -140,7 +140,7 @@ SUBROUTINE lr_dvpsi_eels (ik, dvpsi1, dvpsi2) dpsi(:,:) = (0.0d0, 0.0d0) ! CALL lr_sm1_initialize() - CALL lr_sm1_psi_tpw ( ik, npwx, npwq, nbnd_occ(ikk), dvpsi1, dpsi) + CALL lr_sm1_psi_tpw (ik, npwx, npwq, nbnd_occ(ikk), dvpsi1, dpsi) ! dvpsi1 = dpsi ! diff --git a/TDDFPT/src/lr_restart.f90 b/TDDFPT/src/lr_restart.f90 index ea6ca6711..742f4a00f 100644 --- a/TDDFPT/src/lr_restart.f90 +++ b/TDDFPT/src/lr_restart.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -19,7 +19,6 @@ SUBROUTINE lr_restart(iter_restart,rflag) USE control_flags, ONLY : gamma_only USE klist, ONLY : nks, xk, ngk, igk_k USE io_files, ONLY : tmp_dir, prefix, diropn, wfc_dir - USE uspp, ONLY : okvan USE lr_variables, ONLY : itermax, evc1, evc1_old, & restart, nwordrestart, iunrestart,project,nbnd_total,F, & bgz_suffix, beta_store, gamma_store, zeta_store, norm0, & @@ -28,7 +27,7 @@ SUBROUTINE lr_restart(iter_restart,rflag) USE charg_resp, ONLY : resonance_condition, rho_1_tot,rho_1_tot_im USE wvfct, ONLY : nbnd, npwx USE becmod, ONLY : bec_type, becp, calbec - USE uspp, ONLY : vkb + USE uspp, ONLY : vkb, okvan USE io_global, ONLY : ionode USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm @@ -74,8 +73,11 @@ SUBROUTINE lr_restart(iter_restart,rflag) CALL init_us_2(ngk(1),igk_k(:,1),xk(:,1),vkb) ENDIF ! + ! Initialize coefficients which are needed for S^-1 in the USPP case. + ! + IF (okvan) CALL lr_sm1_initialize() + ! ! Reading Lanczos coefficients - IF (okvan) CALL lr_sm1_initialize() ! IF (eels) THEN filename = trim(prefix) // trim(bgz_suffix) // trim("dat") diff --git a/TDDFPT/src/lr_solve_e.f90 b/TDDFPT/src/lr_solve_e.f90 index 68c2b3c0e..eb02ba125 100644 --- a/TDDFPT/src/lr_solve_e.f90 +++ b/TDDFPT/src/lr_solve_e.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -27,19 +27,19 @@ SUBROUTINE lr_solve_e USE klist, ONLY : nks, xk, ngk, igk_k, degauss USE lr_variables, ONLY : nwordd0psi, iund0psi,LR_polarization, test_case_no, & & n_ipol, evc0, d0psi, d0psi2, evc1, lr_verbosity, & - & d0psi_rs, eels, lr_exx,intq, intq_nc + & d0psi_rs, eels, lr_exx, intq, intq_nc USE lsda_mod, ONLY : lsda, isk, current_spin,nspin USE uspp, ONLY : vkb, okvan USE wvfct, ONLY : nbnd, npwx, et, current_k USE control_flags, ONLY : gamma_only - USE wavefunctions, ONLY : evc + USE wavefunctions, ONLY : evc USE mp_global, ONLY : inter_pool_comm, intra_bgrp_comm USE mp, ONLY : mp_max, mp_min, mp_barrier USE control_lr, ONLY : alpha_pv USE qpoint, ONLY : nksq USE noncollin_module, ONLY : npol,noncolin - USE uspp_param, ONLY : nhm - USE ions_base, ONLY : nat + USE uspp_param, ONLY : nhm + USE ions_base, ONLY : nat ! IMPLICIT NONE @@ -58,19 +58,22 @@ SUBROUTINE lr_solve_e IF (eels) THEN ! ! EELS case - - IF (okvan) THEN - ALLOCATE (intq (nhm, nhm, nat) ) - IF (noncolin) THEN - ALLOCATE(intq_nc( nhm, nhm, nat, nspin)) - ENDIF - CALL compute_intq() - ENDIF + ! + IF (okvan) THEN + ALLOCATE (intq (nhm, nhm, nat)) + IF (noncolin) ALLOCATE(intq_nc( nhm, nhm, nat, nspin)) + CALL compute_intq() + ENDIF ! DO ik = 1, nksq CALL lr_dvpsi_eels(ik, d0psi(:,:,ik,1), d0psi2(:,:,ik,1)) ENDDO ! + IF (okvan) THEN + DEALLOCATE (intq) + IF (noncolin) DEALLOCATE(intq_nc) + ENDIF + ! ELSE ! ! Optical case diff --git a/TDDFPT/src/lr_variables.f90 b/TDDFPT/src/lr_variables.f90 index e078cd40d..ce83f59ec 100644 --- a/TDDFPT/src/lr_variables.f90 +++ b/TDDFPT/src/lr_variables.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -79,8 +79,8 @@ MODULE lr_variables COMPLEX (DP), ALLOCATABLE :: & - intq(:,:,:), &! nhm, nhm, nat), integral of e^iqr Q - intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin), integral of + intq(:,:,:), &! nhm, nhm, nat), integral of e^iqr Q + intq_nc(:,:,:,:) ! nhm, nhm, nat, nspin), integral of e^iqr Q in the noncollinear case ! Lanczos Matrix ! ! diff --git a/TDDFPT/src/make.depend b/TDDFPT/src/make.depend index 77c1e3488..e2f1a6b8c 100644 --- a/TDDFPT/src/make.depend +++ b/TDDFPT/src/make.depend @@ -15,12 +15,6 @@ compute_intq.o : ../../Modules/kind.o compute_intq.o : ../../Modules/noncol.o compute_intq.o : ../../Modules/uspp.o compute_intq.o : lr_variables.o -dveqpsi_us_only.o : ../../LR_Modules/lrcom.o -dveqpsi_us_only.o : ../../Modules/ions_base.o -dveqpsi_us_only.o : ../../Modules/kind.o -dveqpsi_us_only.o : ../../Modules/noncol.o -dveqpsi_us_only.o : ../../Modules/uspp.o -dveqpsi_us_only.o : ../../PW/src/pwcom.o lr_addus_dvpsi.o : ../../LR_Modules/lrcom.o lr_addus_dvpsi.o : ../../Modules/ions_base.o lr_addus_dvpsi.o : ../../Modules/kind.o diff --git a/TDDFPT/src/print_clock_lr.f90 b/TDDFPT/src/print_clock_lr.f90 index 387539099..928f2c2ea 100644 --- a/TDDFPT/src/print_clock_lr.f90 +++ b/TDDFPT/src/print_clock_lr.f90 @@ -1,5 +1,5 @@ ! -! Copyright (C) 2001-2016 Quantum ESPRESSO group +! Copyright (C) 2001-2019 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, @@ -79,11 +79,8 @@ SUBROUTINE print_clock_lr() CALL print_clock( 'lr_addusddens' ) CALL print_clock( 'lr_addus_dvpsi' ) ENDIF - IF (eels) THEN - CALL print_clock( 'lr_sm1_psiq' ) - ELSE - CALL print_clock( 'lr_sm1_psi' ) - ENDIF + CALL print_clock( 'lr_sm1_initialize' ) + CALL print_clock( 'lr_sm1_psi_tpw' ) ! IF (real_space) THEN WRITE( stdout, '(5X,"US routines, RS")' )