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Merge branch 'hyk.cp_wannier_minimize_fragmentation' into 'develop' 

[CP] Reduce Potential Memory Fragmentation in Wannierlization

See merge request QEF/q-e!1465
This commit is contained in:
giannozz 2021-06-30 13:22:30 +00:00
parent 7d19b4ff43 9082ae0098
commit 66421449e3
7 changed files with 1699 additions and 131 deletions
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58
CPV/src/wannier_base.f90
View File

@ -60,6 +60,27 @@ MODULE wannier_base
REAL(DP), ALLOCATABLE :: gnx(:,:)
INTEGER , ALLOCATABLE :: gnn(:,:)
COMPLEX(DP), ALLOCATABLE :: expo(:,:)
!
! ... reusable scratch buffers to prevent memory fragmentation
!
REAL(DP), ALLOCATABLE :: becwf(:,:)
COMPLEX(DP), ALLOCATABLE :: cwf(:,:), bec2(:), bec3(:), bec2up(:)
COMPLEX(DP), ALLOCATABLE :: bec2dw(:), bec3up(:), bec3dw(:)
COMPLEX(DP), ALLOCATABLE :: c_m(:,:), c_p(:,:), c_psp(:,:)
COMPLEX(DP), ALLOCATABLE :: c_msp(:,:)
INTEGER, ALLOCATABLE :: tagz(:)
REAL(DP), ALLOCATABLE :: Uspin(:,:)
COMPLEX(DP), ALLOCATABLE :: X(:,:), Xsp(:,:), X2(:,:), X3(:,:)
COMPLEX(DP), ALLOCATABLE :: O(:,:,:), Ospin(:,:,:), Oa(:,:,:)
COMPLEX(DP), ALLOCATABLE :: qv(:), fg1(:)
REAL(DP), ALLOCATABLE :: gr(:,:), mt(:), mt0(:), wr(:), W(:,:), EW(:,:)
INTEGER, ALLOCATABLE :: f3(:), f4(:)
COMPLEX(DP), ALLOCATABLE :: U2(:,:)
#if defined (__MPI)
COMPLEX(DP), ALLOCATABLE :: psitot(:,:), psitot_pl(:,:)
COMPLEX(DP), ALLOCATABLE :: psitot_mi(:,:)
INTEGER, ALLOCATABLE :: ns(:)
#endif
!
CONTAINS
!
@ -188,6 +209,43 @@ MODULE wannier_base
IF( ALLOCATED( gnx ) ) DEALLOCATE( gnx )
IF( ALLOCATED( gnn ) ) DEALLOCATE( gnn )
IF( ALLOCATED( expo ) ) DEALLOCATE( expo )
!
IF (ALLOCATED(becwf)) DeALLOCATE(becwf)
IF (ALLOCATED(U2)) DeALLOCATE(U2)
IF (ALLOCATED(cwf)) DeALLOCATE(cwf)
IF (ALLOCATED(bec2)) DeALLOCATE(bec2)
IF (ALLOCATED(bec3)) DeALLOCATE(bec3)
IF (ALLOCATED(bec2up)) DeALLOCATE(bec2up)
IF (ALLOCATED(bec3up)) DeALLOCATE(bec3up)
IF (ALLOCATED(bec2dw)) DEALLOCATE(bec2dw)
IF (ALLOCATED(bec3dw)) DEALLOCATE(bec3dw)
IF (ALLOCATED(tagz)) DEALLOCATE(tagz)
IF (ALLOCATED(O)) DEALLOCATE(O)
IF (ALLOCATED(X)) DEALLOCATE(X)
IF (ALLOCATED(Oa)) DEALLOCATE(Oa)
IF (ALLOCATED(X2)) DEALLOCATE(X2)
IF (ALLOCATED(X3)) DEALLOCATE(X3)
IF (ALLOCATED(c_p)) DEALLOCATE(c_p)
IF (ALLOCATED(c_m)) DEALLOCATE(c_m)
IF (ALLOCATED(qv)) DEALLOCATE(qv)
IF (ALLOCATED(fg1)) DEALLOCATE(fg1)
IF (ALLOCATED(wr)) DEALLOCATE(wr)
IF (ALLOCATED(W)) DEALLOCATE(W)
IF (ALLOCATED(gr)) DEALLOCATE(gr)
IF (ALLOCATED(EW)) DEALLOCATE(EW)
IF (ALLOCATED(f3)) DEALLOCATE(f3)
IF (ALLOCATED(f4)) DEALLOCATE(f4)
IF (ALLOCATED(mt0)) DEALLOCATE(mt0)
IF (ALLOCATED(mt)) DEALLOCATE(mt)
IF (ALLOCATED(Xsp)) DEALLOCATE(Xsp)
IF (ALLOCATED(c_psp)) DEALLOCATE(c_psp)
IF (ALLOCATED(c_msp)) DEALLOCATE(c_msp)
#if defined (__MPI)
IF (ALLOCATED(ns)) DEALLOCATE(ns)
IF (ALLOCATED(psitot)) DEALLOCATE(psitot)
IF (ALLOCATED(psitot_pl)) DEALLOCATE(psitot_pl)
IF (ALLOCATED(psitot_mi)) DEALLOCATE(psitot_mi)
#endif
RETURN
END SUBROUTINE deallocate_wannier_base
!

238
CPV/src/wf.f90
View File

@ -37,6 +37,14 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
USE wannier_base, ONLY : wfg, nw, weight, indexplus, indexplusz, &
indexminus, indexminusz, tag, tagp, &
expo, wfsd
USE wannier_base, ONLY : becwf, cwf, bec2, bec3, bec2up, &
& bec2dw, bec3up, bec3dw, c_m, c_p, c_psp,&
& c_msp, tagz, Uspin, X, Xsp, X2, X3, O, &
& Ospin, Oa, qv, fg1, gr, mt, mt0, wr, W, &
& EW, f3, f4, U2
#if defined (__MPI)
USE wannier_base, ONLY : psitot, psitot_pl, psitot_mi, ns
#endif
USE uspp_param, ONLY : nh, nhm
USE uspp, ONLY : nkb
USE io_global, ONLY : ionode, stdout
@ -63,20 +71,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
LOGICAL, INTENT(IN) :: what1
REAL(DP), INTENT(OUT) :: wfc(3,nbsp)
!
REAL(DP), ALLOCATABLE :: becwf(:,:), temp3(:,:)
COMPLEX(DP), ALLOCATABLE :: cwf(:,:), bec2(:), bec3(:), bec2up(:)
COMPLEX(DP), ALLOCATABLE :: bec2dw(:), bec3up(:), bec3dw(:)
COMPLEX(DP), ALLOCATABLE :: c_m(:,:), c_p(:,:), c_psp(:,:)
COMPLEX(DP), ALLOCATABLE :: c_msp(:,:)
INTEGER, ALLOCATABLE :: tagz(:)
REAL(DP), ALLOCATABLE :: Uspin(:,:)
COMPLEX(DP), ALLOCATABLE :: X(:,:), Xsp(:,:), X2(:,:), X3(:,:)
COMPLEX(DP), ALLOCATABLE :: O(:,:,:), Ospin(:,:,:), Oa(:,:,:)
COMPLEX(DP), ALLOCATABLE :: qv(:), fg1(:)
REAL(DP), ALLOCATABLE :: gr(:,:), mt(:), mt0(:), wr(:), W(:,:), EW(:,:)
INTEGER, ALLOCATABLE :: f3(:), f4(:)
COMPLEX(DP), ALLOCATABLE :: U2(:,:)
!
INTEGER :: inl, jnl, iss, is, ia, ijv, i, j, k, l, ig, &
ierr, ti, tj, tk, iv, jv, inw, iqv, ibig1, ibig2, &
ibig3, ir1, ir2, ir3, ir, m, &
@ -98,73 +92,19 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
INTEGER :: nmin(3), nmax(3), n1,n2,nzx,nz,nz_
INTEGER :: nmin1(3), nmax1(3)
!
COMPLEX(DP), ALLOCATABLE :: psitot(:,:), psitot_pl(:,:)
COMPLEX(DP), ALLOCATABLE :: psitot_mi(:,:)
INTEGER, ALLOCATABLE :: ns(:)
!
#endif
!
CALL start_clock('wf_1')
!
me = me_bgrp + 1
!
ALLOCATE( becwf(nkb,nbsp), temp3(nkb,nbsp), U2(nbsp,nbsp) )
ALLOCATE( cwf(ngw,nbspx), bec2(nbsp), bec3(nbsp), bec2up(nupdwn(1)) )
ALLOCATE( bec3up( nupdwn(1) ) )
IF( nspin == 2 ) THEN
ALLOCATE( bec2dw( nupdwn(2) ), bec3dw( nupdwn(2) ) )
ENDIF
call reusable_allocation
!
te = 0.D0
!
ALLOCATE( tagz( nw ))
!
tagz(:) = 1
tagz(3) = 0
!
! ... set up matrix O
!
ALLOCATE( O( nw, nbsp, nbsp ), X( nbsp, nbsp ), Oa( nw, nbsp, nbsp ) )
!
IF ( nspin == 2 .AND. nkbus > 0 ) THEN
!
ALLOCATE( X2( nupdwn(1), nupdwn(1) ) )
ALLOCATE( X3( nupdwn(2), nupdwn(2) ) )
!
END IF
!
#if defined (__MPI)
!
! Compute the number of states to each processor
!
ALLOCATE( ns( nproc_bgrp ) )
ns = nbsp / nproc_bgrp
DO j = 1, nbsp
IF( (j-1) < MOD( nbsp, nproc_bgrp ) ) ns( j ) = ns( j ) + 1
END DO
IF( iverbosity > 2) THEN
DO j=1,nproc_bgrp
WRITE( stdout, * ) ns(j)
END DO
END IF
!
nstat = ns( me )
total = 0
DO proc=1,nproc_bgrp
ngpwpp(proc)=(dfftp%nwl(proc)+1)/2
total=total+ngpwpp(proc)
IF( iverbosity > 2) THEN
WRITE( stdout, * ) "I am proceessor", proc, "and i have ",ns(me)," states."
END IF
END DO
!
ALLOCATE(psitot(total,nstat))
ALLOCATE(psitot_pl(total,nstat))
ALLOCATE(psitot_mi(total,nstat))
ALLOCATE(c_p(ngw,nbspx))
ALLOCATE(c_m(ngw,nbspx))
IF( iverbosity > 2) THEN
WRITE( stdout, * ) "All allocations done"
END IF
@ -261,8 +201,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
!
#else
!
ALLOCATE(c_p(ngw,nbspx))
ALLOCATE(c_m(ngw,nbspx))
DO inw=1,nw
IF(tagz(inw).EQ.0) THEN
DO i=1,nbsp
@ -310,9 +248,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
!
! ... Augmentation Part first
!
ALLOCATE( qv( dfftb%nnr ) )
ALLOCATE( fg1( ngb ) )
!
X = ZERO
!
DO ia =1, nat
@ -419,10 +354,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
WRITE( stdout, * ) "Augmentation Part Done"
END IF
DEALLOCATE( qv )
DEALLOCATE( fg1 )
! Then Soft Part
IF( nspin == 1 ) THEN
! Spin Unpolarized calculation
@ -446,76 +377,63 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
ELSE
! Spin Polarized case
! Up Spin First
ALLOCATE(Xsp(nbsp,nupdwn(1)))
ALLOCATE(c_psp(ngw,nupdwn(1)))
ALLOCATE(c_msp(ngw,nupdwn(1)))
Xsp=0.D0
c_psp=0.D0
c_msp=0.D0
Xsp(:,1:nupdwn(1))=0.D0
c_psp(:,1:nupdwn(1))=0.D0
c_msp(:,1:nupdwn(1))=0.D0
DO i=1,nupdwn(1)
c_psp(:,i)=c_p(:,i)
c_msp(:,i)=c_m(:,i)
END DO
IF(gstart.EQ.2) THEN
c_msp(1,:)=0.D0
c_msp(1,1:nupdwn(1))=0.D0
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp,nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp,nbsp)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw, &
& c_psp(:,1:nupdwn(1)),ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw, &
& c_msp(:,1:nupdwn(1)),ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp, intra_bgrp_comm )
CALL mp_sum ( Xsp(:,1:nupdwn(1)), intra_bgrp_comm )
#endif
DO i=1,nupdwn(1)
DO j=1,nbsp
X(j,i)=Xsp(j,i)
END DO
END DO
DEALLOCATE(Xsp,c_psp,c_msp)
! Then Down Spin
ALLOCATE(Xsp(nbsp,iupdwn(2):nbsp))
ALLOCATE(c_psp(ngw,iupdwn(2):nbsp))
ALLOCATE(c_msp(ngw,iupdwn(2):nbsp))
Xsp=0.D0
c_psp=0.D0
c_msp=0.D0
Xsp(:,iupdwn(2):nbsp)=0.D0
c_psp(:,iupdwn(2):nbsp)=0.D0
c_msp(:,iupdwn(2):nbsp)=0.D0
DO i=iupdwn(2),nbsp
c_psp(:,i)=c_p(:,i)
c_msp(:,i)=c_m(:,i)
END DO
IF(gstart.EQ.2) THEN
c_msp(1,:)=0.D0
c_msp(1,iupdwn(2):nbsp)=0.D0
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp,nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp,nbsp)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw, &
& c_psp(:,iupdwn(2):nbsp),ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw, &
& c_msp(:,iupdwn(2):nbsp),ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp, intra_bgrp_comm )
CALL mp_sum ( Xsp(:,iupdwn(2):nbsp), intra_bgrp_comm )
#endif
DO i=iupdwn(2),nbsp
DO j=1,nbsp
X(j,i)=Xsp(j,i)
END DO
END DO
DEALLOCATE(Xsp,c_psp,c_msp)
O(inw,:,:)=Oa(inw,:,:)+X(:,:)
END IF
END DO
#if defined(__MPI)
DEALLOCATE(ns)
#endif
CALL stop_clock('wf_1')
DEALLOCATE( X )
IF ( ALLOCATED( X2 ) ) DEALLOCATE( X2 )
IF ( ALLOCATED( X3 ) ) DEALLOCATE( X3 )
!
CALL start_clock('wf_2')
@ -639,8 +557,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
!
! calculate wannier-function centers
!
ALLOCATE( wr(nw), W(nw,nw), gr(nw,3), EW(nw,nw), f3(nw), f4(nw), mt0(nw), mt(nw) )
!
DO inw=1, nw
gr(inw, :)=wfg(inw,1)*b1(:)+wfg(inw,2)*b2(:)+wfg(inw,3)*b3(:)
END DO
@ -693,30 +609,90 @@ COMB: DO k=3**nw-1,0,-1
!
END DO
!
DEALLOCATE( wr, W, gr, EW, f3, f4, mt0, mt )
!
#if defined (__MPI)
!
DEALLOCATE( psitot )
DEALLOCATE( psitot_pl )
DEALLOCATE( psitot_mi )
!
#endif
!
DEALLOCATE( c_p, c_m )
!
DEALLOCATE( O )
DEALLOCATE( Oa )
DEALLOCATE( tagz )
DEALLOCATE( becwf, temp3, U2 )
DEALLOCATE( cwf, bec2, bec3, bec2up, bec3up )
IF( ALLOCATED( bec2dw ) ) DEALLOCATE( bec2dw )
IF( ALLOCATED( bec3dw ) ) DEALLOCATE( bec3dw )
CALL stop_clock('wf_2')
!
RETURN
!
CONTAINS
SUBROUTINE reusable_allocation()
IMPLICIT NONE
IF (.NOT.ALLOCATED(becwf)) ALLOCATE(becwf(nkb,nbsp))
IF (.NOT.ALLOCATED(U2)) ALLOCATE(U2(nbsp,nbsp))
IF (.NOT.ALLOCATED(cwf)) ALLOCATE(cwf(ngw,nbspx))
IF (.NOT.ALLOCATED(bec2)) ALLOCATE(bec2(nbsp))
IF (.NOT.ALLOCATED(bec3)) ALLOCATE(bec3(nbsp))
IF (.NOT.ALLOCATED(bec2up)) ALLOCATE(bec2up(nupdwn(1)))
IF (.NOT.ALLOCATED(bec3up)) ALLOCATE(bec3up(nupdwn(1)))
IF( nspin == 2 ) THEN
IF (.NOT.ALLOCATED(bec2dw)) ALLOCATE(bec2dw(nupdwn(2)))
IF (.NOT.ALLOCATED(bec3dw)) ALLOCATE(bec3dw(nupdwn(2)))
ENDIF
IF (.NOT.ALLOCATED(tagz)) ALLOCATE(tagz(nw))
!
!
! ... set up matrix O
!
IF (.NOT.ALLOCATED(O)) ALLOCATE(O(nw,nbsp,nbsp))
IF (.NOT.ALLOCATED(X)) ALLOCATE(X(nbsp,nbsp))
IF (.NOT.ALLOCATED(Oa)) ALLOCATE(Oa(nw,nbsp,nbsp))
IF ( nspin == 2 .AND. nkbus > 0 ) THEN
IF (.NOT.ALLOCATED(X2)) ALLOCATE(X2(nupdwn(1),nupdwn(1)))
IF (.NOT.ALLOCATED(X3)) ALLOCATE(X3(nupdwn(2),nupdwn(2)))
END IF
!
#if defined (__MPI)
!
! Compute the number of states to each processor
!
IF (.NOT.ALLOCATED(ns)) ALLOCATE( ns( nproc_bgrp ) )
ns = nbsp / nproc_bgrp
DO j = 1, nbsp
IF( (j-1) < MOD( nbsp, nproc_bgrp ) ) ns( j ) = ns( j ) + 1
END DO
IF( iverbosity > 2) THEN
DO j=1,nproc_bgrp
WRITE( stdout, * ) ns(j)
END DO
END IF
!
nstat = ns( me )
total = 0
DO proc=1,nproc_bgrp
ngpwpp(proc)=(dfftp%nwl(proc)+1)/2
total=total+ngpwpp(proc)
IF( iverbosity > 2) THEN
WRITE( stdout, * ) "I am proceessor", proc, "and i have ",ns(me)," states."
END IF
END DO
!
IF (.NOT.ALLOCATED(psitot)) ALLOCATE(psitot(total,nstat))
IF (.NOT.ALLOCATED(psitot_pl)) ALLOCATE(psitot_pl(total,nstat))
IF (.NOT.ALLOCATED(psitot_mi)) ALLOCATE(psitot_mi(total,nstat))
#endif
IF (.NOT.ALLOCATED(c_p)) ALLOCATE(c_p(ngw,nbspx))
IF (.NOT.ALLOCATED(c_m)) ALLOCATE(c_m(ngw,nbspx))
!
IF (.NOT.ALLOCATED(qv)) ALLOCATE( qv( dfftb%nnr ) )
IF (.NOT.ALLOCATED(fg1)) ALLOCATE( fg1( ngb ) )
!
IF (.NOT.ALLOCATED(wr)) ALLOCATE(wr(nw))
IF (.NOT.ALLOCATED(W)) ALLOCATE(W(nw,nw))
IF (.NOT.ALLOCATED(gr)) ALLOCATE(gr(nw,3))
IF (.NOT.ALLOCATED(EW)) ALLOCATE(EW(nw,nw))
IF (.NOT.ALLOCATED(f3)) ALLOCATE(f3(nw))
IF (.NOT.ALLOCATED(f4)) ALLOCATE(f4(nw))
IF (.NOT.ALLOCATED(mt0)) ALLOCATE(mt0(nw))
IF (.NOT.ALLOCATED(mt)) ALLOCATE(mt(nw))
!
IF( nspin /= 1 ) THEN
IF (.NOT.ALLOCATED(Xsp)) ALLOCATE(Xsp(nbsp,nbsp))
IF (.NOT.ALLOCATED(c_psp)) ALLOCATE(c_psp(ngw,nbsp))
IF (.NOT.ALLOCATED(c_msp)) ALLOCATE(c_msp(ngw,nbsp))
END IF
RETURN
END SUBROUTINE reusable_allocation
END SUBROUTINE wf
!
!----------------------------------------------------------------------------

4
test-suite/cp_h2o_wf/README Normal file
View File

@ -0,0 +1,4 @@
Electron minimization of CP-WF is protocol-dependent. In this test, `nstep` is
intentionally chosen to be too small to reach full convergence to the ground state.
Doing so increases the sensitivity of the test on the protocol-dependence, which
could be useful in probing inconsistent changes in the MLWF routines.

548
test-suite/cp_h2o_wf/benchmark.out.git.inp=h2o-nspin1.in Normal file
View File

@ -0,0 +1,548 @@
RUNNING ,mpirun -np 4 /home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-nspin1.in
Program CP v.6.7GPU starts on 29Jun2021 at 14:54:31
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
6269 MiB available memory on the printing compute node when the environment starts
Reading input from h2o-nspin1.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/O.blyp-mt.UPF
file type is xml
Reading pseudopotential for specie # 2 from file :
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/H.blyp-vbc.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 68
Print out every 68 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 40.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 160.0 Ry
Gcutwfc = 12.1 , Gcutrho = 24.2 Gcuts = 24.2
NOTA BENE: refg, mmx = 0.050000 3840
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electrons= 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA LYP B88 BLYP
( 1 3 1 3 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 455 455 112 14719 14719 1811
Max 458 458 116 14726 14726 1814
Sum 1829 1829 457 58893 58893 7249
Using Pencil Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
50 50 50 50 50 13 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
Local number of cell to store the grid ( nrxx ) = 32500
Number of x-y planes for each processors:
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
Using Pencil Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
50 50 50 50 50 13 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
Local number of cell to store the grid ( nrxx ) = 32500
Number of x-y planes for each processors:
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
Using Pencil Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
29447 7360 7363 7361.75
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
29447 7360 7363 7361.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
3625 906 907 906.25
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
DYNAMICS PARAMETERS
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO ./h2o.spr
WANNIER CENTERS WRITTEN TO ./h2o.wfc
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
-------------------------------------------------------------------------------
wannier_startup IBRAV SELECTED: 14
WANNIER SETUP : check G vectors and weights
inw = 1: 1 0 0 1.000000
inw = 2: 0 1 0 1.000000
inw = 3: 0 0 1 1.000000
inw = 4: 1 1 0 0.000000
inw = 5: 0 1 1 0.000000
inw = 6: 1 0 1 0.000000
Translations to be done 6
ibrav selected: 14
Translation 1 for 3625 G vectors
Translation 2 for 3625 G vectors
Translation 3 for 907 G vectors
Translation 4 for 3625 G vectors
Translation 5 for 3625 G vectors
Translation 6 for 3625 G vectors
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.27415568
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 30.31961
formf: vps(g=0)= -0.0020647 rhops(g=0)= -0.0034132
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020520 rhops(g=0)= -0.0032982
formf: sum_g vps(g)= -1.7827723 sum_g rhops(g)= -4.3110817
formf: vps(g=0)= -0.0004762 rhops(g=0)= -0.0005689
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004675 rhops(g=0)= -0.0005497
formf: sum_g vps(g)= -1.9554603 sum_g rhops(g)= -0.7185136
Delta V(G=0): 0.003636Ry, 0.098943eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Total Electronic Pressure (GPa) 133.10200 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.771149806724264 0.0 0.00 10.415325296574 10.415325296574 10.415325296574 11.186475103298 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.187E-03 Not Generated
2 2.205527727772898 0.0 0.00 8.208564833619 8.208564833619 8.208564833619 10.414092561391 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.564E-03 Not Generated
3 4.034967109163395 0.0 0.00 5.168326977516 5.168326977516 5.168326977516 9.203294086680 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.882E-03 Not Generated
4 5.644764922325828 0.0 0.00 1.373705946664 1.373705946664 1.373705946664 7.018470868990 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.608E-02 Not Generated
5 9.221017013355727 0.0 0.00 -2.959081866479 -2.959081866479 -2.959081866479 6.261935146877 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.069E-02 Not Generated
6 9.942218498737738 0.0 0.00 -6.137740392637 -6.137740392637 -6.137740392637 3.804478106101 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.816E-04 Not Generated
7 4.599914653575722 0.0 0.00 -7.583616131461 -7.583616131461 -7.583616131461 -2.983701477885 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.109E-04 Not Generated
8 2.173948927678270 0.0 0.00 -8.430969829009 -8.430969829009 -8.430969829009 -6.257020901331 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.149E-04 Not Generated
9 1.380376150116411 0.0 0.00 -9.110653702023 -9.110653702023 -9.110653702023 -7.730277551907 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.726E-05 Not Generated
10 1.080104631584668 0.0 0.00 -9.761246797566 -9.761246797566 -9.761246797566 -8.681142165981 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.494E-04 Not Generated
11 0.936450010508944 0.0 0.00 -10.341665161228 -10.341665161228 -10.341665161228 -9.405215150719 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.421E-03 Not Generated
12 0.951046194096111 0.0 0.00 -10.830663769745 -10.830663769745 -10.830663769745 -9.879617575649 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.769E-03 Not Generated
13 1.401031693923431 0.0 0.00 -11.259905804617 -11.259905804617 -11.259905804617 -9.858874110694 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.620E-03 Not Generated
14 2.086940753370509 0.0 0.00 -11.657905055281 -11.657905055281 -11.657905055281 -9.570964301910 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.507E-04 Not Generated
15 1.485495462911710 0.0 0.00 -12.021508389634 -12.021508389634 -12.021508389634 -10.536012926722 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.403E-04 Not Generated
16 0.730330240284499 0.0 0.00 -12.360268083027 -12.360268083027 -12.360268083027 -11.629937842742 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.024E-04 Not Generated
17 0.536269536027521 0.0 0.00 -12.694491123647 -12.694491123647 -12.694491123647 -12.158221587619 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.148E-04 Not Generated
18 0.501388244333291 0.0 0.00 -13.019160631822 -13.019160631822 -13.019160631822 -12.517772387489 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.150E-04 Not Generated
19 0.470197738634660 0.0 0.00 -13.315997346424 -13.315997346424 -13.315997346424 -12.845799607790 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.492E-05 Not Generated
20 0.426870371579766 0.0 0.00 -13.574017496002 -13.574017496002 -13.574017496002 -13.147147124422 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.681E-05 Not Generated
21 0.375730449016340 0.0 0.00 -13.794170290935 -13.794170290935 -13.794170290935 -13.418439841919 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.220E-05 Not Generated
22 0.328396623059206 0.0 0.00 -13.985294170100 -13.985294170100 -13.985294170100 -13.656897547041 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.546E-05 Not Generated
23 0.293105246541304 0.0 0.00 -14.158551491761 -14.158551491761 -14.158551491761 -13.865446245220 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.706E-05 Not Generated
24 0.272461783652618 0.0 0.00 -14.323630959912 -14.323630959912 -14.323630959912 -14.051169176259 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.011E-04 Not Generated
25 0.265583104640270 0.0 0.00 -14.487295564783 -14.487295564783 -14.487295564783 -14.221712460143 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.428E-04 Not Generated
26 0.270459457355088 0.0 0.00 -14.653316716935 -14.653316716935 -14.653316716935 -14.382857259580 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.048E-04 Not Generated
27 0.284991535354421 0.0 0.00 -14.822763371624 -14.822763371624 -14.822763371624 -14.537771836270 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.823E-04 Not Generated
28 0.306571803609118 0.0 0.00 -14.994264200689 -14.994264200689 -14.994264200689 -14.687692397080 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.595E-04 Not Generated
29 0.330874803259442 0.0 0.00 -15.164392683175 -15.164392683175 -15.164392683175 -14.833517879916 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.155E-04 Not Generated
30 0.351415362348714 0.0 0.00 -15.328438951272 -15.328438951272 -15.328438951272 -14.977023588923 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.432E-04 Not Generated
31 0.361787101202523 0.0 0.00 -15.481563808164 -15.481563808164 -15.481563808164 -15.119776706962 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.572E-04 Not Generated
32 0.359638845419419 0.0 0.00 -15.619979215761 -15.619979215761 -15.619979215761 -15.260340370342 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.702E-04 Not Generated
33 0.347033225096664 0.0 0.00 -15.741700177375 -15.741700177375 -15.741700177375 -15.394666952278 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.659E-04 Not Generated
34 0.325348759766784 0.0 0.00 -15.846636515930 -15.846636515930 -15.846636515930 -15.521287756163 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.163E-04 Not Generated
35 0.292833246369858 0.0 0.00 -15.936178855076 -15.936178855076 -15.936178855076 -15.643345608706 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.254E-04 Not Generated
36 0.250288234878184 0.0 0.00 -16.012594134124 -16.012594134124 -16.012594134124 -15.762305899246 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.350E-04 Not Generated
37 0.206435523919408 0.0 0.00 -16.078469803125 -16.078469803125 -16.078469803125 -15.872034279205 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.010E-04 Not Generated
38 0.176489926211881 0.0 0.00 -16.136298583595 -16.136298583595 -16.136298583595 -15.959808657383 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.962E-04 Not Generated
39 0.182942498056427 0.0 0.00 -16.188220974417 -16.188220974417 -16.188220974417 -16.005278476361 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.251E-04 Not Generated
40 0.266617919151172 0.0 0.00 -16.235922263313 -16.235922263313 -16.235922263313 -15.969304344162 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.161E-03 Not Generated
41 0.482248994596593 0.0 0.00 -16.280613818723 -16.280613818723 -16.280613818723 -15.798364824126 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.345E-03 Not Generated
42 0.782678973131574 0.0 0.00 -16.322972266212 -16.322972266212 -16.322972266212 -15.540293293081 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.688E-04 Not Generated
43 0.908791902664804 0.0 0.00 -16.362997182081 -16.362997182081 -16.362997182081 -15.454205279416 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.320E-04 Not Generated
44 0.765427263476552 0.0 0.00 -16.400450608638 -16.400450608638 -16.400450608638 -15.635023345161 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.077E-04 Not Generated
45 0.536026533509021 0.0 0.00 -16.436085236629 -16.436085236629 -16.436085236629 -15.900058703120 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.530E-05 Not Generated
46 0.332664695845268 0.0 0.00 -16.471602496979 -16.471602496979 -16.471602496979 -16.138937801134 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.573E-05 Not Generated
47 0.186390285187670 0.0 0.00 -16.508400201686 -16.508400201686 -16.508400201686 -16.322009916498 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.043E-05 Not Generated
48 0.104639740727801 0.0 0.00 -16.546804656264 -16.546804656264 -16.546804656264 -16.442164915536 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.186E-04 Not Generated
49 0.073118223934182 0.0 0.00 -16.586168399720 -16.586168399720 -16.586168399720 -16.513050175785 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.601E-04 Not Generated
50 0.068585229706631 0.0 0.00 -16.625417954163 -16.625417954163 -16.625417954163 -16.556832724457 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.124E-04 Not Generated
51 0.074153773066474 0.0 0.00 -16.663544529997 -16.663544529997 -16.663544529997 -16.589390756930 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.847E-04 Not Generated
52 0.082970106679905 0.0 0.00 -16.699811970999 -16.699811970999 -16.699811970999 -16.616841864319 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.811E-04 Not Generated
53 0.094128793746278 0.0 0.00 -16.733750718745 -16.733750718745 -16.733750718745 -16.639621924999 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.977E-04 Not Generated
54 0.108005625872037 0.0 0.00 -16.765077342084 -16.765077342084 -16.765077342084 -16.657071716212 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.166E-04 Not Generated
55 0.123558271046669 0.0 0.00 -16.793631222159 -16.793631222159 -16.793631222159 -16.670072951113 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.002E-04 Not Generated
56 0.137091316824224 0.0 0.00 -16.819344536867 -16.819344536867 -16.819344536867 -16.682253220043 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.031E-04 Not Generated
57 0.142501887950781 0.0 0.00 -16.842236131149 -16.842236131149 -16.842236131149 -16.699734243199 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.061E-04 Not Generated
58 0.134274502704361 0.0 0.00 -16.862412364292 -16.862412364292 -16.862412364292 -16.728137861588 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.423E-04 Not Generated
59 0.112350894602698 0.0 0.00 -16.880061179694 -16.880061179694 -16.880061179694 -16.767710285092 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.748E-04 Not Generated
60 0.083626357859421 0.0 0.00 -16.895425737126 -16.895425737126 -16.895425737126 -16.811799379267 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.502E-04 Not Generated
61 0.057089003213209 0.0 0.00 -16.908756761357 -16.908756761357 -16.908756761357 -16.851667758144 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.014E-05 Not Generated
62 0.037857014120299 0.0 0.00 -16.920268616075 -16.920268616075 -16.920268616075 -16.882411601954 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.376E-05 Not Generated
63 0.026014600492246 0.0 0.00 -16.930131309279 -16.930131309279 -16.930131309279 -16.904116708786 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.315E-05 Not Generated
64 0.019223873406662 0.0 0.00 -16.938492526172 -16.938492526172 -16.938492526172 -16.919268652765 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.201E-05 Not Generated
65 0.015192012648325 0.0 0.00 -16.945504665068 -16.945504665068 -16.945504665068 -16.930312652420 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.937E-05 Not Generated
66 0.012493564036063 0.0 0.00 -16.951336620620 -16.951336620620 -16.951336620620 -16.938843056584 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.047E-05 Not Generated
67 0.010420521896605 0.0 0.00 -16.956163279324 -16.956163279324 -16.956163279324 -16.945742757427 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.535E-05 Not Generated
* Physical Quantities at step: 68
Pressure of Nuclei (GPa) 0.00000 68
Pressure Total (GPa) -8.57763 68
total energy = -16.96015259199 Hartree a.u.
kinetic energy = 11.94641 Hartree a.u.
electrostatic energy = -23.07898 Hartree a.u.
esr = 0.00155 Hartree a.u.
eself = 30.31961 Hartree a.u.
pseudopotential energy = -3.68669 Hartree a.u.
n-l pseudopotential energy = 2.00697 Hartree a.u.
exchange-correlation energy = -4.14786 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.57 -12.73 -9.08 -6.53
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167302083
System Volume [A.U.^3] : 1728.0000000000
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-8.12934914 -0.36753927 -0.28814552
-0.36753927 -7.97731101 -0.25475049
-0.28814552 -0.25475049 -9.62623021
ATOMIC_POSITIONS
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
ATOMIC_VELOCITIES
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Forces acting on atoms (au):
O -0.32690741484560E-01 -0.34248171153826E-01 -0.16451882796312E-01
H -0.15215345478830E-02 0.91375395848960E-03 -0.75784965819946E-02
H -0.33838615810812E-02 0.15783219104939E-02 -0.97083604149786E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
68 0.008673176783041 0.0 0.00 -16.960152591993 -16.960152591993 -16.960152591993 -16.951479415210 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.647E-05 Not Generated
writing restart file (with schema): ./h2o_51.save/
restart : 0.01s CPU 0.01s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.91102 0.91102 (AU)
ekin : 10.00407 10.00407 (AU)
epot : -25.93510 -25.93510 (AU)
total energy : -13.42486 -13.42486 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -13.42486 -13.42486 (AU)
econs : -13.42486 -13.42486 (AU)
pressure : 6.69623 6.69623 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.35s CPU 0.35s WALL ( 1 calls)
main_loop : 3.18s CPU 3.29s WALL ( 68 calls)
cpr_total : 3.36s CPU 3.48s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 3.36s CPU 3.48s WALL ( 68 calls)
move_electro : 3.12s CPU 3.24s WALL ( 68 calls)
wf_close_opt : 0.18s CPU 0.18s WALL ( 68 calls)
Called by WANNIER_MODULES:
wf_init : 0.12s CPU 0.12s WALL ( 1 calls)
wf_close_opt : 0.18s CPU 0.18s WALL ( 68 calls)
wf_1 : 0.08s CPU 0.08s WALL ( 68 calls)
wf_2 : 0.10s CPU 0.10s WALL ( 68 calls)
Called by move_electrons:
rhoofr : 0.48s CPU 0.48s WALL ( 69 calls)
vofrho : 2.46s CPU 2.57s WALL ( 69 calls)
dforce : 0.21s CPU 0.22s WALL ( 138 calls)
calphi : 0.00s CPU 0.00s WALL ( 69 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 69 calls)
rsg : 0.00s CPU 0.00s WALL ( 69 calls)
rhoset : 0.00s CPU 0.00s WALL ( 69 calls)
sigset : 0.00s CPU 0.00s WALL ( 69 calls)
tauset : 0.00s CPU 0.00s WALL ( 69 calls)
ortho : 0.02s CPU 0.02s WALL ( 69 calls)
updatc : 0.00s CPU 0.00s WALL ( 69 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 69 calls)
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
nlsm1 : 0.00s CPU 0.00s WALL ( 70 calls)
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
fft : 0.77s CPU 0.80s WALL ( 553 calls)
ffts : 0.17s CPU 0.17s WALL ( 138 calls)
fftw : 0.27s CPU 0.27s WALL ( 414 calls)
fft_scatt_xy : 0.18s CPU 0.18s WALL ( 1105 calls)
fft_scatt_yz : 0.62s CPU 0.63s WALL ( 1105 calls)
betagx : 0.09s CPU 0.09s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.17s CPU 0.17s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.04s CPU 0.05s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 70 calls)
exch_corr : 1.73s CPU 1.81s WALL ( 69 calls)
CP : 3.73s CPU 3.85s WALL
This run was terminated on: 14:54:35 29Jun2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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test-suite/cp_h2o_wf/benchmark.out.git.inp=h2o-nspin2.in Normal file
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RUNNING ,mpirun -np 4 /home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-nspin2.in
Program CP v.6.7GPU starts on 29Jun2021 at 14:54:35
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
6268 MiB available memory on the printing compute node when the environment starts
Reading input from h2o-nspin2.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/O.blyp-mt.UPF
file type is xml
Reading pseudopotential for specie # 2 from file :
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/H.blyp-vbc.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 147
Print out every 147 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 40.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 160.0 Ry
Gcutwfc = 12.1 , Gcutrho = 24.2 Gcuts = 24.2
NOTA BENE: refg, mmx = 0.050000 3840
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Local Spin Density calculation
Number of Electrons= 8
Spins up = 4, occupations:
1.00 1.00 1.00 1.00
Spins down = 4, occupations:
1.00 1.00 1.00 1.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA LYP B88 BLYP
( 1 3 1 3 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 455 455 112 14719 14719 1811
Max 458 458 116 14726 14726 1814
Sum 1829 1829 457 58893 58893 7249
Using Pencil Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
50 50 50 50 50 13 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
Local number of cell to store the grid ( nrxx ) = 32500
Number of x-y planes for each processors:
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
Using Pencil Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
50 50 50 50 50 13 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
Local number of cell to store the grid ( nrxx ) = 32500
Number of x-y planes for each processors:
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
Using Pencil Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
29447 7360 7363 7361.75
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
29447 7360 7363 7361.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
3625 906 907 906.25
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
DYNAMICS PARAMETERS
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO ./h2o.spr
WANNIER CENTERS WRITTEN TO ./h2o.wfc
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
-------------------------------------------------------------------------------
wannier_startup IBRAV SELECTED: 14
WANNIER SETUP : check G vectors and weights
inw = 1: 1 0 0 1.000000
inw = 2: 0 1 0 1.000000
inw = 3: 0 0 1 1.000000
inw = 4: 1 1 0 0.000000
inw = 5: 0 1 1 0.000000
inw = 6: 1 0 1 0.000000
Translations to be done 6
ibrav selected: 14
Translation 1 for 3625 G vectors
Translation 2 for 3625 G vectors
Translation 3 for 907 G vectors
Translation 4 for 3625 G vectors
Translation 5 for 3625 G vectors
Translation 6 for 3625 G vectors
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.27415568
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
spin = 1 nbnd = 4
1.00 1.00 1.00 1.00
spin = 2 nbnd = 4
1.00 1.00 1.00 1.00
formf: eself= 30.31961
formf: vps(g=0)= -0.0020647 rhops(g=0)= -0.0034132
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
formf: vps(g=0)= -0.0020520 rhops(g=0)= -0.0032982
formf: sum_g vps(g)= -1.7827723 sum_g rhops(g)= -4.3110817
formf: vps(g=0)= -0.0004762 rhops(g=0)= -0.0005689
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
formf: vps(g=0)= -0.0004675 rhops(g=0)= -0.0005497
formf: sum_g vps(g)= -1.9554603 sum_g rhops(g)= -0.7185136
Delta V(G=0): 0.003636Ry, 0.098943eV
from rhoofr: total integrated electronic density
spin up
in g-space = 4.000000 in r-space = 4.000000
spin down
in g-space = 4.000000 in r-space = 4.000000
Total Electronic Pressure (GPa) 139.17260 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.438585167047527 0.0 0.00 10.965004100927 10.965004100927 10.965004100927 11.403589267974 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.795E-03 Not Generated
MLWF step 20 Convergence = 7.639E-04 Not Generated
2 1.785101062791869 0.0 0.00 9.694542559758 9.694542559758 9.694542559758 11.479643622549 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.374E-03 Not Generated
MLWF step 20 Convergence = 7.039E-05 Not Generated
3 2.846961260375873 0.0 0.00 7.953638038392 7.953638038392 7.953638038392 10.800599298768 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.491E-03 Not Generated
MLWF step 20 Convergence = 9.043E-05 Not Generated
4 3.655141150026691 0.0 0.00 5.873192443794 5.873192443794 5.873192443794 9.528333593821 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.627E-04 Not Generated
MLWF step 20 Convergence = 4.680E-04 Not Generated
5 3.913192929723105 0.0 0.00 3.503575881447 3.503575881447 3.503575881447 7.416768811170 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.967E-04 Not Generated
MLWF step 20 Convergence = 2.616E-03 Not Generated
6 4.437745616119523 0.0 0.00 0.896585166773 0.896585166773 0.896585166773 5.334330782893 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.370E-03 Not Generated
MLWF step 20 Convergence = 8.553E-03 Not Generated
7 6.806846069504116 0.0 0.00 -1.737922925630 -1.737922925630 -1.737922925630 5.068923143874 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.905E-03 Not Generated
MLWF step 20 Convergence = 6.809E-03 Not Generated
8 9.813693355349280 0.0 0.00 -3.984267743380 -3.984267743380 -3.984267743380 5.829425611969 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.919E-03 Not Generated
MLWF step 20 Convergence = 4.447E-03 Not Generated
9 7.045179679188491 0.0 0.00 -5.544882218934 -5.544882218934 -5.544882218934 1.500297460255 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.152E-04 Not Generated
MLWF step 20 Convergence = 2.545E-03 Not Generated
10 3.974034258947396 0.0 0.00 -6.607731210611 -6.607731210611 -6.607731210611 -2.633696951664 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.257E-04 Not Generated
MLWF step 20 Convergence = 5.807E-04 Not Generated
11 2.191973500535366 0.0 0.00 -7.371395624960 -7.371395624960 -7.371395624960 -5.179422124425 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.494E-04 Not Generated
MLWF step 20 Convergence = 8.630E-05 Not Generated
12 1.374395172573050 0.0 0.00 -7.975098877879 -7.975098877879 -7.975098877879 -6.600703705306 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.535E-06 Not Generated
MLWF step 20 Convergence = 2.046E-04 Not Generated
13 0.949106039381223 0.0 0.00 -8.485410908114 -8.485410908114 -8.485410908114 -7.536304868733 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.610E-05 Not Generated
MLWF step 20 Convergence = 2.663E-04 Not Generated
14 0.753383920513797 0.0 0.00 -8.932740260181 -8.932740260181 -8.932740260181 -8.179356339668 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.011E-05 Not Generated
MLWF step 20 Convergence = 3.231E-04 Not Generated
15 0.660172397183553 0.0 0.00 -9.329535125194 -9.329535125194 -9.329535125194 -8.669362728011 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.600E-05 Not Generated
MLWF step 20 Convergence = 2.920E-04 Not Generated
16 0.584974055060068 0.0 0.00 -9.680811919225 -9.680811919225 -9.680811919225 -9.095837864165 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.045E-05 Not Generated
MLWF step 20 Convergence = 1.858E-04 Not Generated
17 0.512613664984963 0.0 0.00 -9.991842956169 -9.991842956169 -9.991842956169 -9.479229291184 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.658E-04 Not Generated
MLWF step 20 Convergence = 9.910E-05 Not Generated
18 0.470572123313465 0.0 0.00 -10.270694926120 -10.270694926120 -10.270694926120 -9.800122802807 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.886E-04 Not Generated
MLWF step 20 Convergence = 7.573E-05 Not Generated
19 0.511750154265552 0.0 0.00 -10.527009832596 -10.527009832596 -10.527009832596 -10.015259678330 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.395E-03 Not Generated
MLWF step 20 Convergence = 8.522E-05 Not Generated
20 0.758869103189074 0.0 0.00 -10.769636094880 -10.769636094880 -10.769636094880 -10.010766991691 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.126E-03 Not Generated
MLWF step 20 Convergence = 8.570E-05 Not Generated
21 1.281812000777321 0.0 0.00 -11.004456428739 -11.004456428739 -11.004456428739 -9.722644427961 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.817E-03 Not Generated
MLWF step 20 Convergence = 6.492E-05 Not Generated
22 1.383692585707406 0.0 0.00 -11.233268420017 -11.233268420017 -11.233268420017 -9.849575834310 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.060E-05 Not Generated
MLWF step 20 Convergence = 3.326E-05 Not Generated
23 0.824307362880654 0.0 0.00 -11.457847842854 -11.457847842854 -11.457847842854 -10.633540479973 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.002E-05 Not Generated
MLWF step 20 Convergence = 1.578E-06 Not Generated
24 0.442482756970404 0.0 0.00 -11.684736894521 -11.684736894521 -11.684736894521 -11.242254137551 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.486E-05 Not Generated
MLWF step 20 Convergence = 2.756E-05 Not Generated
25 0.359523528259145 0.0 0.00 -11.919320947237 -11.919320947237 -11.919320947237 -11.559797418978 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.434E-05 Not Generated
MLWF step 20 Convergence = 5.746E-05 Not Generated
26 0.366071595437444 0.0 0.00 -12.161214460977 -12.161214460977 -12.161214460977 -11.795142865540 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.748E-05 Not Generated
MLWF step 20 Convergence = 8.593E-05 Not Generated
27 0.381126664955119 0.0 0.00 -12.406492950432 -12.406492950432 -12.406492950432 -12.025366285477 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.404E-05 Not Generated
MLWF step 20 Convergence = 1.097E-04 Not Generated
28 0.397724211361727 0.0 0.00 -12.650756765527 -12.650756765527 -12.650756765527 -12.253032554165 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.521E-05 Not Generated
MLWF step 20 Convergence = 1.279E-04 Not Generated
29 0.412266814184897 0.0 0.00 -12.890288206979 -12.890288206979 -12.890288206979 -12.478021392794 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.520E-05 Not Generated
MLWF step 20 Convergence = 1.400E-04 Not Generated
30 0.420904561186443 0.0 0.00 -13.122253739280 -13.122253739280 -13.122253739280 -12.701349178093 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.308E-05 Not Generated
MLWF step 20 Convergence = 1.428E-04 Not Generated
31 0.422062354414813 0.0 0.00 -13.344675536228 -13.344675536228 -13.344675536228 -12.922613181813 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.751E-05 Not Generated
MLWF step 20 Convergence = 1.329E-04 Not Generated
32 0.415302262214299 0.0 0.00 -13.556350234319 -13.556350234319 -13.556350234319 -13.141047972105 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.517E-05 Not Generated
MLWF step 20 Convergence = 1.109E-04 Not Generated
33 0.400610518438502 0.0 0.00 -13.756712441223 -13.756712441223 -13.756712441223 -13.356101922785 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.413E-05 Not Generated
MLWF step 20 Convergence = 8.318E-05 Not Generated
34 0.378814961014557 0.0 0.00 -13.945670221973 -13.945670221973 -13.945670221973 -13.566855260958 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.377E-05 Not Generated
MLWF step 20 Convergence = 5.821E-05 Not Generated
35 0.352114762123714 0.0 0.00 -14.123425185558 -14.123425185558 -14.123425185558 -13.771310423434 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.395E-05 Not Generated
MLWF step 20 Convergence = 4.180E-05 Not Generated
36 0.323774905877242 0.0 0.00 -14.290313336867 -14.290313336867 -14.290313336867 -13.966538430990 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.455E-05 Not Generated
MLWF step 20 Convergence = 3.431E-05 Not Generated
37 0.296991031798713 0.0 0.00 -14.446694933534 -14.446694933534 -14.446694933534 -14.149703901735 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.505E-05 Not Generated
MLWF step 20 Convergence = 3.220E-05 Not Generated
38 0.273749315430345 0.0 0.00 -14.592911705418 -14.592911705418 -14.592911705418 -14.319162389987 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.044E-04 Not Generated
MLWF step 20 Convergence = 3.134E-05 Not Generated
39 0.254437841825849 0.0 0.00 -14.729304289349 -14.729304289349 -14.729304289349 -14.474866447523 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.110E-04 Not Generated
MLWF step 20 Convergence = 2.930E-05 Not Generated
40 0.238255484917776 0.0 0.00 -14.856260590214 -14.856260590214 -14.856260590214 -14.618005105296 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.131E-04 Not Generated
MLWF step 20 Convergence = 2.549E-05 Not Generated
41 0.223923179147635 0.0 0.00 -14.974258736766 -14.974258736766 -14.974258736766 -14.750335557619 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.092E-04 Not Generated
MLWF step 20 Convergence = 2.041E-05 Not Generated
42 0.210236929691594 0.0 0.00 -15.083879605597 -15.083879605597 -15.083879605597 -14.873642675906 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.887E-05 Not Generated
MLWF step 20 Convergence = 1.481E-05 Not Generated
43 0.196346231725280 0.0 0.00 -15.185782596462 -15.185782596462 -15.185782596462 -14.989436364736 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.304E-05 Not Generated
MLWF step 20 Convergence = 9.377E-06 Not Generated
44 0.181858183170644 0.0 0.00 -15.280658188391 -15.280658188391 -15.280658188391 -15.098800005220 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.373E-05 Not Generated
MLWF step 20 Convergence = 4.581E-06 Not Generated
45 0.166848532218013 0.0 0.00 -15.369175681951 -15.369175681951 -15.369175681951 -15.202327149733 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.345E-05 Not Generated
MLWF step 20 Convergence = 6.842E-07 Generated
46 0.151787064248348 0.0 0.00 -15.451940172488 -15.451940172488 -15.451940172488 -15.300153108239 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.435E-05 Not Generated
MLWF step 14 Convergence = 8.554E-07 Generated
47 0.135527113088109 0.0 0.00 -15.529468684880 -15.529468684880 -15.529468684880 -15.393941571792 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.811E-06 Not Generated
MLWF step 12 Convergence = 9.769E-07 Generated
48 0.121995925159074 0.0 0.00 -15.602185664679 -15.602185664679 -15.602185664679 -15.480189739520 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.875E-06 Not Generated
MLWF step 10 Convergence = 3.416E-07 Generated
49 0.111421725726690 0.0 0.00 -15.670428766190 -15.670428766190 -15.670428766190 -15.559007040463 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.675E-05 Not Generated
MLWF step 7 Convergence = 5.940E-07 Generated
50 0.103536201304902 0.0 0.00 -15.734467875780 -15.734467875780 -15.734467875780 -15.630931674475 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.470E-05 Not Generated
MLWF step 6 Convergence = 8.279E-07 Generated
51 0.100143715098782 0.0 0.00 -15.794527692275 -15.794527692275 -15.794527692275 -15.694383977176 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.948E-05 Not Generated
MLWF step 6 Convergence = 4.624E-07 Generated
52 0.102588039052716 0.0 0.00 -15.850808254781 -15.850808254781 -15.850808254781 -15.748220215729 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.051E-05 Not Generated
MLWF step 4 Convergence = 3.315E-07 Generated
53 0.111497261098442 0.0 0.00 -15.903502030030 -15.903502030030 -15.903502030030 -15.792004768932 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.835E-05 Not Generated
MLWF step 4 Convergence = 2.775E-07 Generated
54 0.128936006569086 0.0 0.00 -15.952806184607 -15.952806184607 -15.952806184607 -15.823870178038 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.771E-05 Not Generated
MLWF step 3 Convergence = 9.226E-07 Generated
55 0.152736141316342 0.0 0.00 -15.998929267296 -15.998929267296 -15.998929267296 -15.846193125980 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.723E-05 Not Generated
MLWF step 4 Convergence = 1.217E-08 Generated
56 0.175922422451210 0.0 0.00 -16.042092378520 -16.042092378520 -16.042092378520 -15.866169956069 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.813E-05 Not Generated
MLWF step 3 Convergence = 4.144E-07 Generated
57 0.184511012195247 0.0 0.00 -16.082526064393 -16.082526064393 -16.082526064393 -15.898015052198 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.393E-05 Not Generated
MLWF step 3 Convergence = 7.201E-07 Generated
58 0.170081342468855 0.0 0.00 -16.120467130359 -16.120467130359 -16.120467130359 -15.950385787890 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.818E-05 Not Generated
MLWF step 2 Convergence = 7.500E-07 Generated
59 0.137816724994814 0.0 0.00 -16.156162639814 -16.156162639814 -16.156162639814 -16.018345914820 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.668E-05 Not Generated
MLWF step 4 Convergence = 6.129E-07 Generated
60 0.103578642126683 0.0 0.00 -16.189871160985 -16.189871160985 -16.189871160985 -16.086292518858 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.644E-05 Not Generated
MLWF step 2 Convergence = 3.091E-08 Generated
61 0.077013008848589 0.0 0.00 -16.221845561621 -16.221845561621 -16.221845561621 -16.144832552773 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.636E-05 Not Generated
MLWF step 3 Convergence = 3.577E-07 Generated
62 0.061525415141849 0.0 0.00 -16.252305646537 -16.252305646537 -16.252305646537 -16.190780231395 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.560E-05 Not Generated
MLWF step 3 Convergence = 6.264E-07 Generated
63 0.054319587151062 0.0 0.00 -16.281424928141 -16.281424928141 -16.281424928141 -16.227105340990 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.999E-05 Not Generated
MLWF step 4 Convergence = 1.031E-07 Generated
64 0.052487398887250 0.0 0.00 -16.309337246851 -16.309337246851 -16.309337246851 -16.256849847964 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.571E-05 Not Generated
MLWF step 3 Convergence = 7.834E-07 Generated
65 0.053052137754661 0.0 0.00 -16.336150874087 -16.336150874087 -16.336150874087 -16.283098736332 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.015E-05 Not Generated
MLWF step 5 Convergence = 9.691E-07 Generated
66 0.055151731386797 0.0 0.00 -16.361958307236 -16.361958307236 -16.361958307236 -16.306806575850 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.192E-05 Not Generated
MLWF step 7 Convergence = 9.734E-07 Generated
67 0.057627411628784 0.0 0.00 -16.386839723807 -16.386839723807 -16.386839723807 -16.329212312178 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.061E-05 Not Generated
MLWF step 14 Convergence = 9.493E-07 Generated
68 0.060726300321753 0.0 0.00 -16.410862742093 -16.410862742093 -16.410862742093 -16.350136441771 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.638E-05 Not Generated
MLWF step 20 Convergence = 2.553E-06 Not Generated
69 0.062832504143968 0.0 0.00 -16.434081258607 -16.434081258607 -16.434081258607 -16.371248754463 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.961E-05 Not Generated
MLWF step 20 Convergence = 4.585E-06 Not Generated
70 0.062465570225982 0.0 0.00 -16.456535869825 -16.456535869825 -16.456535869825 -16.394070299599 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.073E-05 Not Generated
MLWF step 20 Convergence = 5.242E-06 Not Generated
71 0.060937628590922 0.0 0.00 -16.478256036815 -16.478256036815 -16.478256036815 -16.417318408224 0.0000 0.0000 0.0000 0.0000
MLWF step 13 Convergence = 9.332E-07 Generated
MLWF step 20 Convergence = 4.404E-06 Not Generated
72 0.052300514944352 0.0 0.00 -16.499261317853 -16.499261317853 -16.499261317853 -16.446960802909 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.069E-05 Not Generated
MLWF step 20 Convergence = 2.963E-06 Not Generated
73 0.052757332472369 0.0 0.00 -16.519561092511 -16.519561092511 -16.519561092511 -16.466803760039 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.371E-05 Not Generated
MLWF step 20 Convergence = 1.792E-06 Not Generated
74 0.053010899979338 0.0 0.00 -16.539163891852 -16.539163891852 -16.539163891852 -16.486152991873 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.786E-05 Not Generated
MLWF step 20 Convergence = 1.279E-06 Not Generated
75 0.053153956077924 0.0 0.00 -16.558070639704 -16.558070639704 -16.558070639704 -16.504916683626 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.313E-05 Not Generated
MLWF step 20 Convergence = 1.357E-06 Not Generated
76 0.053318989705837 0.0 0.00 -16.576278626648 -16.576278626648 -16.576278626648 -16.522959636943 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.966E-05 Not Generated
MLWF step 20 Convergence = 1.754E-06 Not Generated
77 0.053659966030613 0.0 0.00 -16.593784409722 -16.593784409722 -16.593784409722 -16.540124443691 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.760E-05 Not Generated
MLWF step 20 Convergence = 2.205E-06 Not Generated
78 0.054317357932633 0.0 0.00 -16.610585637295 -16.610585637295 -16.610585637295 -16.556268279362 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.070E-04 Not Generated
MLWF step 20 Convergence = 2.557E-06 Not Generated
79 0.055393819983432 0.0 0.00 -16.626682374207 -16.626682374207 -16.626682374207 -16.571288554223 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.276E-04 Not Generated
MLWF step 20 Convergence = 2.768E-06 Not Generated
80 0.056944145272102 0.0 0.00 -16.642077685383 -16.642077685383 -16.642077685383 -16.585133540111 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.491E-04 Not Generated
MLWF step 20 Convergence = 2.865E-06 Not Generated
81 0.058971747973704 0.0 0.00 -16.656778182711 -16.656778182711 -16.656778182711 -16.597806434737 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.707E-04 Not Generated
MLWF step 20 Convergence = 2.891E-06 Not Generated
82 0.061424629583541 0.0 0.00 -16.670793967772 -16.670793967772 -16.670793967772 -16.609369338188 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.915E-04 Not Generated
MLWF step 20 Convergence = 2.886E-06 Not Generated
83 0.064189159147983 0.0 0.00 -16.684138741489 -16.684138741489 -16.684138741489 -16.619949582341 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.101E-04 Not Generated
MLWF step 20 Convergence = 2.869E-06 Not Generated
84 0.067084651223394 0.0 0.00 -16.696829632266 -16.696829632266 -16.696829632266 -16.629744981042 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.253E-04 Not Generated
MLWF step 20 Convergence = 2.849E-06 Not Generated
85 0.069864069568526 0.0 0.00 -16.708886829710 -16.708886829710 -16.708886829710 -16.639022760141 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.356E-04 Not Generated
MLWF step 20 Convergence = 2.827E-06 Not Generated
86 0.072226875209129 0.0 0.00 -16.720333321307 -16.720333321307 -16.720333321307 -16.648106446098 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.401E-04 Not Generated
MLWF step 20 Convergence = 2.800E-06 Not Generated
87 0.073847890441621 0.0 0.00 -16.731194741722 -16.731194741722 -16.731194741722 -16.657346851280 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.382E-04 Not Generated
MLWF step 20 Convergence = 2.766E-06 Not Generated
88 0.074421856268267 0.0 0.00 -16.741498668807 -16.741498668807 -16.741498668807 -16.667076812538 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.302E-04 Not Generated
MLWF step 20 Convergence = 2.724E-06 Not Generated
89 0.073717499447785 0.0 0.00 -16.751274445111 -16.751274445111 -16.751274445111 -16.677556945663 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.168E-04 Not Generated
MLWF step 20 Convergence = 2.674E-06 Not Generated
90 0.071627903495757 0.0 0.00 -16.760552767817 -16.760552767817 -16.760552767817 -16.688924864322 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.995E-04 Not Generated
MLWF step 20 Convergence = 2.616E-06 Not Generated
91 0.068201665192961 0.0 0.00 -16.769365054140 -16.769365054140 -16.769365054140 -16.701163388947 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.798E-04 Not Generated
MLWF step 20 Convergence = 2.550E-06 Not Generated
92 0.063643371356907 0.0 0.00 -16.777742586649 -16.777742586649 -16.777742586649 -16.714099215292 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.592E-04 Not Generated
MLWF step 20 Convergence = 2.475E-06 Not Generated
93 0.058281771557488 0.0 0.00 -16.785715895642 -16.785715895642 -16.785715895642 -16.727434124085 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.389E-04 Not Generated
MLWF step 20 Convergence = 2.391E-06 Not Generated
94 0.052514817937847 0.0 0.00 -16.793314193110 -16.793314193110 -16.793314193110 -16.740799375172 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.200E-04 Not Generated
MLWF step 20 Convergence = 2.294E-06 Not Generated
95 0.046748728108472 0.0 0.00 -16.800564861180 -16.800564861180 -16.800564861180 -16.753816133071 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.028E-04 Not Generated
MLWF step 20 Convergence = 2.185E-06 Not Generated
96 0.041348800969396 0.0 0.00 -16.807493137546 -16.807493137546 -16.807493137546 -16.766144336577 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.775E-05 Not Generated
MLWF step 20 Convergence = 2.059E-06 Not Generated
97 0.036614101003875 0.0 0.00 -16.814121929240 -16.814121929240 -16.814121929240 -16.777507828236 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.487E-05 Not Generated
MLWF step 20 Convergence = 1.916E-06 Not Generated
98 0.032780408114444 0.0 0.00 -16.820471875122 -16.820471875122 -16.820471875122 -16.787691467007 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 6.426E-05 Not Generated
MLWF step 20 Convergence = 1.751E-06 Not Generated
99 0.030050418530111 0.0 0.00 -16.826561121500 -16.826561121500 -16.826561121500 -16.796510702970 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.612E-05 Not Generated
MLWF step 20 Convergence = 1.561E-06 Not Generated
100 0.028649331697520 0.0 0.00 -16.832405756521 -16.832405756521 -16.832405756521 -16.803756424824 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.100E-05 Not Generated
MLWF step 20 Convergence = 1.343E-06 Not Generated
101 0.028906599240461 0.0 0.00 -16.838020090555 -16.838020090555 -16.838020090555 -16.809113491315 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.005E-05 Not Generated
MLWF step 20 Convergence = 1.093E-06 Not Generated
102 0.031370757062668 0.0 0.00 -16.843416825203 -16.843416825203 -16.843416825203 -16.812046068140 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.548E-05 Not Generated
MLWF step 17 Convergence = 9.682E-07 Generated
103 0.036945483640001 0.0 0.00 -16.848607159212 -16.848607159212 -16.848607159212 -16.811661675572 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 7.117E-05 Not Generated
MLWF step 14 Convergence = 9.521E-07 Generated
104 0.047147142995364 0.0 0.00 -16.853600805425 -16.853600805425 -16.853600805425 -16.806453662430 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.033E-04 Not Generated
MLWF step 12 Convergence = 9.284E-07 Generated
105 0.064285936535637 0.0 0.00 -16.858405485058 -16.858405485058 -16.858405485058 -16.794119548523 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.603E-04 Not Generated
MLWF step 9 Convergence = 9.628E-07 Generated
106 0.091453039512839 0.0 0.00 -16.863026140543 -16.863026140543 -16.863026140543 -16.771573101030 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.501E-04 Not Generated
MLWF step 8 Convergence = 8.998E-07 Generated
107 0.131943743076302 0.0 0.00 -16.867463653637 -16.867463653637 -16.867463653637 -16.735519910561 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.719E-04 Not Generated
MLWF step 6 Convergence = 8.585E-07 Generated
108 0.186995404910429 0.0 0.00 -16.871712552604 -16.871712552604 -16.871712552604 -16.684717147693 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.030E-04 Not Generated
MLWF step 5 Convergence = 8.081E-07 Generated
109 0.251811559617764 0.0 0.00 -16.875757944740 -16.875757944740 -16.875757944740 -16.623946385122 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.933E-04 Not Generated
MLWF step 4 Convergence = 8.000E-07 Generated
110 0.311963903614402 0.0 0.00 -16.879573775012 -16.879573775012 -16.879573775012 -16.567609871398 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 5.926E-04 Not Generated
MLWF step 3 Convergence = 9.579E-07 Generated
111 0.346988590762076 0.0 0.00 -16.883128221105 -16.883128221105 -16.883128221105 -16.536139630343 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.951E-04 Not Generated
MLWF step 4 Convergence = 6.994E-07 Generated
112 0.343757641434991 0.0 0.00 -16.886402045002 -16.886402045002 -16.886402045002 -16.542644403567 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.464E-04 Not Generated
MLWF step 2 Convergence = 8.784E-07 Generated
113 0.307112681022892 0.0 0.00 -16.889413963827 -16.889413963827 -16.889413963827 -16.582301282804 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.025E-04 Not Generated
MLWF step 3 Convergence = 7.642E-07 Generated
114 0.254959721755299 0.0 0.00 -16.892230602364 -16.892230602364 -16.892230602364 -16.637270880608 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 9.621E-05 Not Generated
MLWF step 2 Convergence = 8.697E-07 Generated
115 0.203385884521280 0.0 0.00 -16.894945829617 -16.894945829617 -16.894945829617 -16.691559945095 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.452E-05 Not Generated
MLWF step 3 Convergence = 3.691E-07 Generated
116 0.159679795347838 0.0 0.00 -16.897645382163 -16.897645382163 -16.897645382163 -16.737965586815 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 8.355E-06 Not Generated
MLWF step 2 Convergence = 8.959E-09 Generated
117 0.124116670821114 0.0 0.00 -16.900383294777 -16.900383294777 -16.900383294777 -16.776266623955 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.529E-06 Not Generated
MLWF step 2 Convergence = 4.110E-07 Generated
118 0.095080581031226 0.0 0.00 -16.903178636437 -16.903178636437 -16.903178636437 -16.808098055406 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.746E-06 Not Generated
MLWF step 20 Convergence = 1.343E-05 Not Generated
119 0.074487357772334 0.0 0.00 -16.906024462601 -16.906024462601 -16.906024462601 -16.831537104829 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 4.732E-06 Not Generated
MLWF step 20 Convergence = 2.473E-05 Not Generated
120 0.058619129424108 0.0 0.00 -16.908899524118 -16.908899524118 -16.908899524118 -16.850280394694 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 3.693E-06 Not Generated
MLWF step 20 Convergence = 2.990E-05 Not Generated
121 0.045287800347993 0.0 0.00 -16.911776648390 -16.911776648390 -16.911776648390 -16.866488848042 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.558E-06 Not Generated
MLWF step 20 Convergence = 3.011E-05 Not Generated
122 0.034174435057310 0.0 0.00 -16.914628217065 -16.914628217065 -16.914628217065 -16.880453782008 0.0000 0.0000 0.0000 0.0000
MLWF step 14 Convergence = 9.717E-07 Generated
MLWF step 20 Convergence = 2.780E-05 Not Generated
123 0.024072926715696 0.0 0.00 -16.917429855941 -16.917429855941 -16.917429855941 -16.893356929225 0.0000 0.0000 0.0000 0.0000
MLWF step 15 Convergence = 9.625E-07 Generated
MLWF step 20 Convergence = 2.491E-05 Not Generated
124 0.017497185500866 0.0 0.00 -16.920163683017 -16.920163683017 -16.920163683017 -16.902666497516 0.0000 0.0000 0.0000 0.0000
MLWF step 17 Convergence = 9.956E-07 Generated
MLWF step 20 Convergence = 2.241E-05 Not Generated
125 0.013138393597712 0.0 0.00 -16.922815296566 -16.922815296566 -16.922815296566 -16.909676902968 0.0000 0.0000 0.0000 0.0000
MLWF step 19 Convergence = 9.932E-07 Generated
MLWF step 20 Convergence = 2.062E-05 Not Generated
126 0.010145095059171 0.0 0.00 -16.925375403557 -16.925375403557 -16.925375403557 -16.915230308498 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.123E-06 Not Generated
MLWF step 20 Convergence = 1.949E-05 Not Generated
127 0.008020830112210 0.0 0.00 -16.927839559126 -16.927839559126 -16.927839559126 -16.919818729014 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.470E-06 Not Generated
MLWF step 20 Convergence = 1.889E-05 Not Generated
128 0.006499184527171 0.0 0.00 -16.930206930634 -16.930206930634 -16.930206930634 -16.923707746107 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.915E-06 Not Generated
MLWF step 20 Convergence = 1.869E-05 Not Generated
129 0.005422572077433 0.0 0.00 -16.932478898620 -16.932478898620 -16.932478898620 -16.927056326543 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.314E-06 Not Generated
MLWF step 20 Convergence = 1.878E-05 Not Generated
130 0.004665236184333 0.0 0.00 -16.934658080304 -16.934658080304 -16.934658080304 -16.929992844120 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.576E-06 Not Generated
MLWF step 20 Convergence = 1.909E-05 Not Generated
131 0.004131739076149 0.0 0.00 -16.936747705659 -16.936747705659 -16.936747705659 -16.932615966583 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.679E-06 Not Generated
MLWF step 20 Convergence = 1.956E-05 Not Generated
132 0.003753660897944 0.0 0.00 -16.938751265527 -16.938751265527 -16.938751265527 -16.934997604629 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.650E-06 Not Generated
MLWF step 20 Convergence = 2.016E-05 Not Generated
133 0.003485312297226 0.0 0.00 -16.940672246934 -16.940672246934 -16.940672246934 -16.937186934637 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.534E-06 Not Generated
MLWF step 20 Convergence = 2.086E-05 Not Generated
134 0.003299268277838 0.0 0.00 -16.942513963840 -16.942513963840 -16.942513963840 -16.939214695562 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.375E-06 Not Generated
MLWF step 20 Convergence = 2.166E-05 Not Generated
135 0.003182441403447 0.0 0.00 -16.944279588790 -16.944279588790 -16.944279588790 -16.941097147387 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.205E-06 Not Generated
MLWF step 20 Convergence = 2.259E-05 Not Generated
136 0.003133151805485 0.0 0.00 -16.945972123396 -16.945972123396 -16.945972123396 -16.942838971590 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 2.041E-06 Not Generated
MLWF step 20 Convergence = 2.366E-05 Not Generated
137 0.003159614083574 0.0 0.00 -16.947594377435 -16.947594377435 -16.947594377435 -16.944434763352 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.892E-06 Not Generated
MLWF step 20 Convergence = 2.487E-05 Not Generated
138 0.003279915636760 0.0 0.00 -16.949149028054 -16.949149028054 -16.949149028054 -16.945869112417 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.757E-06 Not Generated
MLWF step 20 Convergence = 2.620E-05 Not Generated
139 0.003523485233000 0.0 0.00 -16.950638636641 -16.950638636641 -16.950638636641 -16.947115151408 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.637E-06 Not Generated
MLWF step 20 Convergence = 2.756E-05 Not Generated
140 0.003934141481902 0.0 0.00 -16.952065643992 -16.952065643992 -16.952065643992 -16.948131502510 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.528E-06 Not Generated
MLWF step 20 Convergence = 2.881E-05 Not Generated
141 0.004574726756780 0.0 0.00 -16.953432416542 -16.953432416542 -16.953432416542 -16.948857689785 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.430E-06 Not Generated
MLWF step 20 Convergence = 2.964E-05 Not Generated
142 0.005533161557742 0.0 0.00 -16.954741216835 -16.954741216835 -16.954741216835 -16.949208055277 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.341E-06 Not Generated
MLWF step 20 Convergence = 2.960E-05 Not Generated
143 0.006929296000137 0.0 0.00 -16.955994268517 -16.955994268517 -16.955994268517 -16.949064972517 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.262E-06 Not Generated
MLWF step 20 Convergence = 2.797E-05 Not Generated
144 0.008920646992060 0.0 0.00 -16.957193786690 -16.957193786690 -16.957193786690 -16.948273139698 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.191E-06 Not Generated
MLWF step 20 Convergence = 2.378E-05 Not Generated
145 0.011703148107783 0.0 0.00 -16.958341960208 -16.958341960208 -16.958341960208 -16.946638812100 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.128E-06 Not Generated
MLWF step 20 Convergence = 1.583E-05 Not Generated
146 0.015499944287756 0.0 0.00 -16.959441020955 -16.959441020955 -16.959441020955 -16.943941076667 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.071E-06 Not Generated
MLWF step 20 Convergence = 2.797E-06 Not Generated
* Physical Quantities at step: 147
Pressure of Nuclei (GPa) 0.00000 147
Pressure Total (GPa) -8.34591 147
Spin contamination: s(s+1)= 0.10 (Slater) 0.20 (Becke) 0.00 (expected)
total energy = -16.96049319592 Hartree a.u.
kinetic energy = 11.88331 Hartree a.u.
electrostatic energy = -23.07321 Hartree a.u.
esr = 0.00155 Hartree a.u.
eself = 30.31961 Hartree a.u.
pseudopotential energy = -3.68615 Hartree a.u.
n-l pseudopotential energy = 2.05823 Hartree a.u.
exchange-correlation energy = -4.14267 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.91 -12.90 -9.36 -7.38
Eigenvalues (eV), kp = 1 , spin = 2
-25.73 -12.84 -9.23 -6.04
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167302083
System Volume [A.U.^3] : 1728.0000000000
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-7.57487835 -0.36828181 -0.19101654
-0.36828181 -7.78032466 -0.08229017
-0.19101654 -0.08229017 -9.68253267
ATOMIC_POSITIONS
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
ATOMIC_VELOCITIES
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Forces acting on atoms (au):
O -0.26074388733036E-01 -0.14542870006899E-01 -0.12624453537789E-01
H 0.16556290609765E-01 -0.75650487519041E-03 -0.96099798137111E-02
H 0.56808611347686E-04 0.12241059071877E-01 -0.36727717289044E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
147 0.020528114895657 0.0 0.00 -16.960493195918 -16.960493195918 -16.960493195918 -16.939965081022 0.0000 0.0000 0.0000 0.0000
MLWF step 20 Convergence = 1.020E-06 Not Generated
MLWF step 20 Convergence = 1.552E-05 Not Generated
writing restart file (with schema): ./h2o_51.save/
restart : 0.01s CPU 0.02s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.48843 0.48843 (AU)
ekin : 10.33930 10.33930 (AU)
epot : -27.06823 -27.06823 (AU)
total energy : -14.33783 -14.33783 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.33783 -14.33783 (AU)
econs : -14.33783 -14.33783 (AU)
pressure : 1.98241 1.98241 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.43s CPU 0.44s WALL ( 1 calls)
main_loop : 15.86s CPU 16.49s WALL ( 147 calls)
cpr_total : 16.96s CPU 17.61s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 16.96s CPU 17.61s WALL ( 147 calls)
move_electro : 15.66s CPU 16.28s WALL ( 147 calls)
wf_close_opt : 1.08s CPU 1.10s WALL ( 147 calls)
Called by WANNIER_MODULES:
wf_init : 0.13s CPU 0.13s WALL ( 1 calls)
wf_close_opt : 1.08s CPU 1.10s WALL ( 147 calls)
wf_1 : 0.58s CPU 0.59s WALL ( 147 calls)
wf_2 : 0.50s CPU 0.51s WALL ( 147 calls)
Called by move_electrons:
rhoofr : 2.17s CPU 2.23s WALL ( 148 calls)
vofrho : 12.38s CPU 12.94s WALL ( 148 calls)
dforce : 1.15s CPU 1.17s WALL ( 592 calls)
calphi : 0.01s CPU 0.01s WALL ( 148 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
Called by ortho:
ortho_iter : 0.01s CPU 0.01s WALL ( 296 calls)
rsg : 0.02s CPU 0.02s WALL ( 296 calls)
rhoset : 0.01s CPU 0.02s WALL ( 296 calls)
sigset : 0.01s CPU 0.01s WALL ( 296 calls)
tauset : 0.01s CPU 0.01s WALL ( 296 calls)
ortho : 0.06s CPU 0.06s WALL ( 148 calls)
updatc : 0.01s CPU 0.01s WALL ( 148 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 148 calls)
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
nlsm1 : 0.00s CPU 0.00s WALL ( 149 calls)
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
fft : 3.58s CPU 3.71s WALL ( 1925 calls)
ffts : 0.49s CPU 0.49s WALL ( 296 calls)
fftw : 1.46s CPU 1.50s WALL ( 1776 calls)
fft_scatt_xy : 0.96s CPU 0.99s WALL ( 3997 calls)
fft_scatt_yz : 2.71s CPU 2.78s WALL ( 3997 calls)
betagx : 0.09s CPU 0.09s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.18s CPU 0.18s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.11s CPU 0.12s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 149 calls)
exch_corr : 10.14s CPU 10.63s WALL ( 148 calls)
CP : 17.40s CPU 18.06s WALL
This run was terminated on: 14:54:53 29Jun2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

57
test-suite/cp_h2o_wf/h2o-nspin1.in Normal file
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@ -0,0 +1,57 @@
&control
title = ' Water Molecule ',
calculation = 'cp-wf',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 68,
iprint = 68,
isave = 68,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-6,
ekin_conv_thr = 1.d-4,
prefix = 'h2o'
verbosity = 'medium'
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
ecutwfc = 40.0,
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.2
/
&ions
ion_dynamics = 'none',
/
&WANNIER
nit = 60,
calwf = 3,
tolw = 1.D-6,
nsteps = 20,
adapt = .FALSE.
wfdt = 4.D0,
wf_q = 500,
wf_friction = 0.3D0,
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1

58
test-suite/cp_h2o_wf/h2o-nspin2.in Normal file
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@ -0,0 +1,58 @@
&control
title = ' Water Molecule ',
calculation = 'cp-wf',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 147,
iprint = 147,
isave = 147,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-6,
ekin_conv_thr = 1.d-4,
prefix = 'h2o'
verbosity = 'medium'
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
ecutwfc = 40.0,
nspin = 2
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.2
/
&ions
ion_dynamics = 'none',
/
&WANNIER
nit = 60,
calwf = 3,
tolw = 1.D-6,
nsteps = 20,
adapt = .FALSE.
wfdt = 4.D0,
wf_q = 500,
wf_friction = 0.3D0,
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1