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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t74/t74.abi
- output file -> t74.abo
- root for input files -> t74i
- root for output files -> t74o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 117 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.655 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 117 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.811 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 15 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 117 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 1.954 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 57 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.223 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.400 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 15 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 15 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.2270000000E+01 1.2270000000E+01 1.2270000000E+01 Bohr
amu 1.18710000E+02
ecut 3.00000000E+00 Hartree
enunit 2
- fftalg 512
getden1 0
getden2 0
getden3 0
getden4 1
getden5 1
getden6 1
getden7 3
iscf1 7
iscf2 7
iscf3 7
iscf4 -2
iscf5 -2
iscf6 -2
iscf7 -2
istwfk4 2
istwfk5 1
istwfk6 1
istwfk7 1
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 0
kptopt5 0
kptopt6 0
kptopt7 0
kptrlatt -2 2 2 2 -2 2 2 2 -2
kptrlen1 2.45400000E+01
kptrlen2 2.45400000E+01
kptrlen3 2.45400000E+01
kptrlen4 3.00000000E+01
kptrlen5 3.00000000E+01
kptrlen6 3.00000000E+01
kptrlen7 3.00000000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkmem6 1
P mkmem7 1
natom 2
nband1 4
nband2 8
nband3 8
nband4 8
nband5 16
nband6 16
nband7 16
ndtset 7
ngfft 15 15 15
nkpt1 2
nkpt2 2
nkpt3 2
nkpt4 1
nkpt5 1
nkpt6 1
nkpt7 1
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 1
nspinor5 2
nspinor6 2
nspinor7 2
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp1 1
so_psp2 0
so_psp3 1
so_psp4 1
so_psp5 0
so_psp6 1
so_psp7 1
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 1.00000000E-12
tolwfr5 1.00000000E-12
tolwfr6 1.00000000E-12
tolwfr7 1.00000000E-12
typat 1 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.75000
wtk4 1.00000
wtk5 1.00000
wtk6 1.00000
wtk7 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6232510873E+00 1.6232510873E+00 1.6232510873E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0675000000E+00 3.0675000000E+00 3.0675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 50.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Sn, from PRB58, 3641 (1998)
- 50.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 4.6109120; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6635440; h11s= 1.6487910; h22s= -0.1419740; h33s= -0.5765460
rrp = 0.7458650; h11p= 0.7693550; h22p= -0.4450700; h33p= 0.0000000
k11p= 0.1039310; k22p= 0.0050570; k33p= 0.0000000
rrd = 0.9444590; h11d= 0.2251150; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0070660; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 25.28057109
--- l ekb(1:nproj) -->
0 -0.819868 0.065948 1.717358
1 -0.774968 1.305685
2 2.139691
pspatm: atomic psp has been read and splines computed
4.04489137E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 114.000 113.987
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.9558110327703 -6.956E+00 4.834E-04 2.652E-01
ETOT 2 -6.9568002226554 -9.892E-04 4.978E-07 1.327E-02
ETOT 3 -6.9568261048973 -2.588E-05 1.864E-08 3.526E-04
ETOT 4 -6.9568263645702 -2.597E-07 7.234E-10 2.014E-05
ETOT 5 -6.9568263886865 -2.412E-08 6.158E-11 4.120E-07
ETOT 6 -6.9568263893945 -7.080E-10 2.847E-12 4.651E-10
ETOT 7 -6.9568263893952 -7.150E-13 3.010E-15 4.740E-12
ETOT 8 -6.9568263893952 4.441E-15 1.050E-17 2.594E-14
At SCF step 8, etot is converged :
for the second time, diff in etot= 4.441E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14150320E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14150320E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14150320E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 4.441E-15, res2: 2.594E-14, residm: 1.050E-17, diffor: null, }
etotal : -6.95682639E+00
entropy : 0.00000000E+00
fermie : 2.02147449E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.14150320E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.14150320E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.14150320E-04, ]
pressure_GPa: -1.5127E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80898729
2 2.00000 0.86389899
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.415E-19; max= 10.501E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.02021 Average Vxc (hartree)= -0.28260
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.30986 -0.09221 0.02021 0.02021
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 0.55007 Average Vxc (eV)= -7.68992
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-8.43166 -2.50921 0.55007 0.55007
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.19772606353156E+00
hartree : 4.72593999478085E-01
xc : -2.04953396066946E+00
Ewald energy : -7.02434952781331E+00
psp_core : 8.75856921299048E-01
local_psp : -1.78453698405662E+00
non_local_psp : 3.55417098835491E-01
total_energy : -6.95682638939520E+00
total_energy_eV : -1.89304873329211E+02
band_energy : -9.56088170551346E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14150320E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14150320E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14150320E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5127E+01 GPa]
- sigma(1 1)= 1.51268221E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51268221E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51268221E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 114.000 113.987
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.9538479125382 -6.954E+00 3.251E-03 2.613E-01
ETOT 2 -6.9567983660373 -2.950E-03 6.169E-07 1.383E-02
ETOT 3 -6.9568260899034 -2.772E-05 8.395E-08 3.652E-04
ETOT 4 -6.9568263634627 -2.736E-07 9.874E-10 1.982E-05
ETOT 5 -6.9568263885031 -2.504E-08 6.906E-11 5.342E-07
ETOT 6 -6.9568263893896 -8.865E-10 4.060E-12 3.016E-09
ETOT 7 -6.9568263893952 -5.615E-12 1.650E-14 8.891E-12
ETOT 8 -6.9568263893952 1.066E-14 2.149E-16 2.583E-14
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14150310E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14150310E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14150310E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 1.066E-14, res2: 2.583E-14, residm: 2.149E-16, diffor: null, }
etotal : -6.95682639E+00
entropy : 0.00000000E+00
fermie : 2.02147396E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.14150310E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.14150310E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.14150310E-04, ]
pressure_GPa: -1.5127E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80898729
2 2.00000 0.86389899
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.239E-18; max= 21.491E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.02021 Average Vxc (hartree)= -0.28260
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.30986 -0.30986 -0.09221 -0.09221 0.02021 0.02021 0.02021 0.02021
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 0.55007 Average Vxc (eV)= -7.68992
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-8.43166 -8.43166 -2.50921 -2.50921 0.55007 0.55007 0.55007 0.55007
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.19772606884685E+00
hartree : 4.72594004255617E-01
xc : -2.04953396263160E+00
Ewald energy : -7.02434952781331E+00
psp_core : 8.75856921299048E-01
local_psp : -1.78453699286846E+00
non_local_psp : 3.55417099516637E-01
total_energy : -6.95682638939522E+00
total_energy_eV : -1.89304873329211E+02
band_energy : -9.56088211521903E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14150310E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14150310E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14150310E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5127E+01 GPa]
- sigma(1 1)= 1.51268218E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51268218E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51268218E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 8, nsppol: 1, nspinor: 2, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Sn, from PRB58, 3641 (1998)
- 50.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 4.6109120; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6635440; h11s= 1.6487910; h22s= -0.1419740; h33s= -0.5765460
rrp = 0.7458650; h11p= 0.7693550; h22p= -0.4450700; h33p= 0.0000000
k11p= 0.1039310; k22p= 0.0050570; k33p= 0.0000000
rrd = 0.9444590; h11d= 0.2251150; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0070660; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 25.28057109
--- l ekb(1:nproj) -->
0 -0.819868 0.065948 1.717358
1 -0.774968 1.305685
2 2.139691
spin-orbit 1 0.008201 0.170166
spin-orbit 2 0.067161
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 114.000 113.987
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.9565574782669 -6.957E+00 3.703E-03 2.643E-01
ETOT 2 -6.9602335988509 -3.676E-03 1.152E-06 1.419E-02
ETOT 3 -6.9602625946751 -2.900E-05 1.964E-07 3.923E-04
ETOT 4 -6.9602629170601 -3.224E-07 1.913E-09 2.087E-05
ETOT 5 -6.9602629443233 -2.726E-08 1.428E-10 5.442E-07
ETOT 6 -6.9602629452582 -9.349E-10 4.448E-12 3.041E-09
ETOT 7 -6.9602629452657 -7.541E-12 1.157E-13 8.845E-12
ETOT 8 -6.9602629452658 -6.661E-14 5.818E-15 3.587E-14
At SCF step 8, etot is converged :
for the second time, diff in etot= 6.661E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14353570E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14353570E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14353570E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: -6.661E-14, res2: 3.587E-14, residm: 5.818E-15, diffor: null, }
etotal : -6.96026295E+00
entropy : 0.00000000E+00
fermie : 2.87794029E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.14353570E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.14353570E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.14353570E-04, ]
pressure_GPa: -1.5133E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.81129524
2 2.00000 0.86632636
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.642E-17; max= 58.178E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.02878 Average Vxc (hartree)= -0.28256
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.30975 -0.30975 -0.09261 -0.09261 0.01058 0.01058 0.02878 0.02878
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 0.78313 Average Vxc (eV)= -7.68895
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-8.42859 -8.42859 -2.52014 -2.52014 0.28780 0.28780 0.78313 0.78313
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.20213196473342E+00
hartree : 4.73681333500828E-01
xc : -2.04978927325028E+00
Ewald energy : -7.02434952781331E+00
psp_core : 8.75856921299048E-01
local_psp : -1.78885430690958E+00
non_local_psp : 3.51059943174110E-01
total_energy : -6.96026294526577E+00
total_energy_eV : -1.89398386770161E+02
band_energy : -9.58517065840320E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.14353570E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.14353570E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14353570E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5133E+01 GPa]
- sigma(1 1)= 1.51328019E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51328019E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51328019E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 57, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Sn, from PRB58, 3641 (1998)
- 50.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 4.6109120; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6635440; h11s= 1.6487910; h22s= -0.1419740; h33s= -0.5765460
rrp = 0.7458650; h11p= 0.7693550; h22p= -0.4450700; h33p= 0.0000000
k11p= 0.1039310; k22p= 0.0050570; k33p= 0.0000000
rrd = 0.9444590; h11d= 0.2251150; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0070660; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 25.28057109
--- l ekb(1:nproj) -->
0 -0.819868 0.065948 1.717358
1 -0.774968 1.305685
2 2.139691
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t74o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.43E-13 1.35E-13 9.93E-14 1.50E-13 1.83E-13 5.21E-13 4.74E-13 2.03E-13
-3.2438E-01 4.6655E-02 4.6655E-02 4.6655E-02 4.7870E-02 1.2689E-01
1.2689E-01 1.2689E-01
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 5.206E-13, diffor: 0.000E+00, }
etotal : -6.95682639E+00
entropy : 0.00000000E+00
fermie : 2.02147449E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80898729
2 2.00000 0.86389899
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.111E-14; max= 52.061E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS4_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32438 0.04666 0.04666 0.04666 0.04787 0.12689 0.12689 0.12689
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.82681 1.26955 1.26955 1.26955 1.30262 3.45296 3.45296 3.45296
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t74o_DS5_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.37E-14 1.44E-13 3.48E-13 3.48E-13 1.75E-13 1.77E-13 2.87E-13 6.96E-13
1.61E-13 7.84E-13 3.32E-13 3.92E-13 7.71E-13 1.94E-13 5.67E-13 1.02E-13
-3.2438E-01 -3.2438E-01 4.6655E-02 4.6655E-02 4.6655E-02 4.6655E-02
4.6655E-02 4.6655E-02 4.7870E-02 4.7870E-02 1.2689E-01 1.2689E-01
1.2689E-01 1.2689E-01 1.2689E-01 1.2689E-01
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.841E-13, diffor: 0.000E+00, }
etotal : -6.95682639E+00
entropy : 0.00000000E+00
fermie : 2.02147449E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80898729
2 2.00000 0.86389899
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.769E-14; max= 78.413E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS5_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32438 -0.32438 0.04666 0.04666 0.04666 0.04666 0.04666 0.04666
0.04787 0.04787 0.12689 0.12689 0.12689 0.12689 0.12689 0.12689
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.82681 -8.82681 1.26955 1.26955 1.26955 1.26955 1.26955 1.26955
1.30262 1.30262 3.45296 3.45296 3.45296 3.45296 3.45296 3.45296
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/50sn.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Sn, from PRB58, 3641 (1998)
- 50.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 4.6109120; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6635440; h11s= 1.6487910; h22s= -0.1419740; h33s= -0.5765460
rrp = 0.7458650; h11p= 0.7693550; h22p= -0.4450700; h33p= 0.0000000
k11p= 0.1039310; k22p= 0.0050570; k33p= 0.0000000
rrd = 0.9444590; h11d= 0.2251150; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0070660; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 25.28057109
--- l ekb(1:nproj) -->
0 -0.819868 0.065948 1.717358
1 -0.774968 1.305685
2 2.139691
spin-orbit 1 0.008201 0.170166
spin-orbit 2 0.067161
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t74o_DS6_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.01E-13 1.43E-13 6.94E-13 8.95E-13 4.62E-13 2.41E-13 3.47E-13 5.83E-13
2.68E-13 6.94E-13 4.51E-13 5.26E-13 7.79E-13 4.04E-13 3.04E-13 3.69E-13
-3.2438E-01 -3.2438E-01 2.7644E-02 2.7644E-02 4.7870E-02 4.7870E-02
5.5479E-02 5.5479E-02 5.5479E-02 5.5479E-02 1.1287E-01 1.1287E-01
1.3324E-01 1.3324E-01 1.3324E-01 1.3324E-01
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.950E-13, diffor: 0.000E+00, }
etotal : -6.95682639E+00
entropy : 0.00000000E+00
fermie : 2.02147449E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80898729
2 2.00000 0.86389899
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.386E-14; max= 89.505E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS6_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32438 -0.32438 0.02764 0.02764 0.04787 0.04787 0.05548 0.05548
0.05548 0.05548 0.11287 0.11287 0.13324 0.13324 0.13324 0.13324
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.82681 -8.82681 0.75224 0.75224 1.30262 1.30262 1.50965 1.50965
1.50965 1.50965 3.07127 3.07127 3.62556 3.62556 3.62556 3.62556
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 1, mband: 16, nsppol: 1, nspinor: 2, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 6.1350000 6.1350000 G(1)= -0.0814996 0.0814996 0.0814996
R(2)= 6.1350000 0.0000000 6.1350000 G(2)= 0.0814996 -0.0814996 0.0814996
R(3)= 6.1350000 6.1350000 0.0000000 G(3)= 0.0814996 0.0814996 -0.0814996
Unit cell volume ucvol= 4.6182102E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08007
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t74o_DS7_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.00E-13 1.43E-13 7.00E-13 8.98E-13 4.67E-13 2.43E-13 3.51E-13 5.88E-13
2.72E-13 6.99E-13 4.55E-13 5.32E-13 7.85E-13 4.10E-13 3.08E-13 3.74E-13
-3.2426E-01 -3.2426E-01 2.7801E-02 2.7801E-02 4.8056E-02 4.8056E-02
5.5628E-02 5.5628E-02 5.5628E-02 5.5628E-02 1.1295E-01 1.1295E-01
1.3331E-01 1.3331E-01 1.3331E-01 1.3331E-01
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 6.1350000, 6.1350000, ]
- [ 6.1350000, 0.0000000, 6.1350000, ]
- [ 6.1350000, 6.1350000, 0.0000000, ]
lattice_lengths: [ 8.67620, 8.67620, 8.67620, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.6182102E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.980E-13, diffor: 0.000E+00, }
etotal : -6.96026295E+00
entropy : 0.00000000E+00
fermie : 2.87794029E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Sn]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.81129524
2 2.00000 0.86632636
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.791E-14; max= 89.801E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.62325108734982 1.62325108734982 1.62325108734982
length scales= 12.270000000000 12.270000000000 12.270000000000 bohr
= 6.493004349399 6.493004349399 6.493004349399 angstroms
prteigrs : about to open file t74o_DS7_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32426 -0.32426 0.02780 0.02780 0.04806 0.04806 0.05563 0.05563
0.05563 0.05563 0.11295 0.11295 0.13331 0.13331 0.13331 0.13331
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.82343 -8.82343 0.75651 0.75651 1.30768 1.30768 1.51372 1.51372
1.51372 1.51372 3.07355 3.07355 3.62753 3.62753 3.62753 3.62753
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2270000000E+01 1.2270000000E+01 1.2270000000E+01 Bohr
amu 1.18710000E+02
ecut 3.00000000E+00 Hartree
enunit 2
etotal1 -6.9568263894E+00
etotal2 -6.9568263894E+00
etotal3 -6.9602629453E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 0
getden3 0
getden4 1
getden5 1
getden6 1
getden7 3
iscf1 7
iscf2 7
iscf3 7
iscf4 -2
iscf5 -2
iscf6 -2
iscf7 -2
istwfk4 2
istwfk5 1
istwfk6 1
istwfk7 1
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 0
kptopt5 0
kptopt6 0
kptopt7 0
kptrlatt -2 2 2 2 -2 2 2 2 -2
kptrlen1 2.45400000E+01
kptrlen2 2.45400000E+01
kptrlen3 2.45400000E+01
kptrlen4 3.00000000E+01
kptrlen5 3.00000000E+01
kptrlen6 3.00000000E+01
kptrlen7 3.00000000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkmem6 1
P mkmem7 1
natom 2
nband1 4
nband2 8
nband3 8
nband4 8
nband5 16
nband6 16
nband7 16
ndtset 7
ngfft 15 15 15
nkpt1 2
nkpt2 2
nkpt3 2
nkpt4 1
nkpt5 1
nkpt6 1
nkpt7 1
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 1
nspinor5 2
nspinor6 2
nspinor7 2
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp1 1
so_psp2 0
so_psp3 1
so_psp4 1
so_psp5 0
so_psp6 1
so_psp7 1
spgroup 227
strten1 5.1415031984E-04 5.1415031984E-04 5.1415031984E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.1415031021E-04 5.1415031021E-04 5.1415031021E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 5.1435357003E-04 5.1435357003E-04 5.1435357003E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 1.00000000E-12
tolwfr5 1.00000000E-12
tolwfr6 1.00000000E-12
tolwfr7 1.00000000E-12
typat 1 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.25000 0.75000
wtk4 1.00000
wtk5 1.00000
wtk6 1.00000
wtk7 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6232510873E+00 1.6232510873E+00 1.6232510873E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0675000000E+00 3.0675000000E+00 3.0675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 50.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4
================================================================================
Calculation completed.
.Delivered 29 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.3 wall= 1.4
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