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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t74/t74.abi
- output file -> t74.abo
- root for input files -> t74i
- root for output files -> t74o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 5.929 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 5.929 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 5.929 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 0
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 855
nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 4.589 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.106 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 5.533 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 0 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 5.533 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.134 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 6.5000000000E+00 6.5000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
asr 0
chksymtnons 0
chneut 0
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.30000000E+01 Hartree
- fftalg 512
getwfk1 -1
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 1
getwfk6 3
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 1
istwfk5 2
istwfk6 2
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 8
ndtset 6
ngfft 24 24 30
nkpt 1
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 0
nqpt6 0
nsym1 16
nsym2 16
nsym3 16
nsym4 16
nsym5 1
nsym6 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
1.000000 0.000000
occopt 0
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 0
rfatpol 1 1
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 0
spgroup1 123
spgroup2 123
spgroup3 123
spgroup4 123
spgroup5 1
spgroup6 1
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm5 1
symafm6 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1
symrel6 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 1.00000000E-16
tolvrs3 1.00000000E-16
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-16
tolvrs6 1.00000000E-16
tsmear 2.00000000E-02 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst4 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst5 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst6 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart6 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred6 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
znucl 8.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
3.78605374E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.412243195354 -3.141E+01 2.724E-02 3.636E+02
ETOT 2 -31.818771252763 -4.065E-01 5.884E-05 5.983E+00
ETOT 3 -31.820039382225 -1.268E-03 4.089E-05 2.698E+00
ETOT 4 -31.820784493490 -7.451E-04 9.538E-05 5.022E-02
ETOT 5 -31.820811936739 -2.744E-05 1.740E-06 5.260E-04
ETOT 6 -31.820812157901 -2.212E-07 8.133E-09 5.524E-05
ETOT 7 -31.820812173450 -1.555E-08 1.691E-09 1.058E-06
ETOT 8 -31.820812173883 -4.323E-10 8.003E-11 1.825E-07
ETOT 9 -31.820812173958 -7.570E-11 5.300E-13 3.456E-08
ETOT 10 -31.820812173979 -2.020E-11 7.587E-13 3.678E-10
ETOT 11 -31.820812173979 -7.034E-13 1.073E-14 2.158E-11
ETOT 12 -31.820812173979 -1.847E-13 5.221E-16 7.670E-14
ETOT 13 -31.820812173979 -7.105E-14 1.437E-18 8.875E-15
ETOT 14 -31.820812173980 -5.755E-13 1.745E-19 8.705E-17
At SCF step 14 vres2 = 8.71E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59519623E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59519623E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67164353E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: -5.755E-13, res2: 8.705E-17, residm: 1.745E-19, diffor: null, }
etotal : -3.18208122E+01
entropy : 0.00000000E+00
fermie : 1.47878450E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59519623E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.59519623E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.67164353E-03, ]
pressure_GPa: -1.0652E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1545E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.33937237E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.33937237E-01, ]
force_length_stats: {min: 6.33937237E-01, max: 6.33937237E-01, mean: 6.33937237E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.04670288
2 2.00000 7.04779652
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.429E-21; max= 17.453E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115450000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 3.2940E+00; max dE/dt= 5.7054E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.705435132556
2 0.000000000000 0.000000000000 5.705435132556
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.54984157858544
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.63393723695066
2 -0.00000000000000 -0.00000000000000 -0.63393723695066
frms,max,avg= 3.6600383E-01 6.3393724E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.59836065838130
2 -0.00000000000000 -0.00000000000000 -32.59836065838130
frms,max,avg= 1.8820672E+01 3.2598361E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t74o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.01479 Average Vxc (hartree)= -0.21537
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22903 -0.64268 -0.35290 -0.35241 -0.35241 0.01479 0.01479 0.08048
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.95719553365041E+01
hartree : 1.72443652143989E+01
xc : -8.02690065609861E+00
Ewald energy : -9.67029090065114E+00
psp_core : 9.95674882595728E-02
local_psp : -5.57786993078984E+01
non_local_psp : 4.73919065150549E+00
total_energy : -3.18208121739800E+01
total_energy_eV : -8.65888334803132E+02
band_energy : -5.82929031748441E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59519623E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59519623E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67164353E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0652E+02 GPa]
- sigma(1 1)= 1.35195318E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35195318E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.91814422E+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: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t74o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.821096696057 -3.182E+01 1.598E-11 8.911E-04
ETOT 2 -31.821097182642 -4.866E-07 4.756E-14 1.436E-04
ETOT 3 -31.821097280159 -9.752E-08 9.391E-09 1.285E-06
ETOT 4 -31.821097281531 -1.372E-09 1.287E-10 2.086E-08
ETOT 5 -31.821097281538 -7.571E-12 1.388E-12 1.144E-09
ETOT 6 -31.821097281539 -3.375E-13 7.278E-14 3.475E-11
ETOT 7 -31.821097281539 -1.847E-13 2.148E-15 8.460E-13
ETOT 8 -31.821097281539 -6.288E-13 2.864E-17 2.446E-14
ETOT 9 -31.821097281540 -8.527E-13 8.602E-19 4.314E-16
ETOT 10 -31.821097281540 5.045E-13 5.217E-20 4.012E-17
At SCF step 10 vres2 = 4.01E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59489565E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59489565E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67466395E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 5.045E-13, res2: 4.012E-17, residm: 5.217E-20, diffor: null, }
etotal : -3.18210973E+01
entropy : 0.00000000E+00
fermie : 1.47029512E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59489565E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.59489565E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.67466395E-03, ]
pressure_GPa: -1.0655E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1550E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.33217005E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.33217005E-01, ]
force_length_stats: {min: 6.33217005E-01, max: 6.33217005E-01, mean: 6.33217005E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.04664246
2 2.00000 7.04664246
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.982E-21; max= 52.171E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115500000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 3.2903E+00; max dE/dt= 5.6990E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.698953046384
2 0.000000000000 0.000000000000 5.698953046384
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55007970832930
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.63321700515373
2 -0.00000000000000 -0.00000000000000 -0.63321700515373
frms,max,avg= 3.6558801E-01 6.3321701E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.56132485340610
2 -0.00000000000000 -0.00000000000000 -32.56132485340610
frms,max,avg= 1.8799290E+01 3.2561325E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t74o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.01470 Average Vxc (hartree)= -0.21538
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22880 -0.64274 -0.35288 -0.35229 -0.35229 0.01470 0.01470 0.08047
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.95706143374244E+01
hartree : 1.72416143695500E+01
xc : -8.02663671459975E+00
Ewald energy : -9.67393586823616E+00
psp_core : 9.95674882595728E-02
local_psp : -5.57717173611337E+01
non_local_psp : 4.73939646719575E+00
total_energy : -3.18210972815398E+01
total_energy_eV : -8.65896092974382E+02
band_energy : -5.82859996466257E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59489565E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59489565E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67466395E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0655E+02 GPa]
- sigma(1 1)= 1.35186475E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35186475E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.92703062E+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: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t74o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.821381483916 -3.182E+01 1.599E-11 8.911E-04
ETOT 2 -31.821381970439 -4.865E-07 4.773E-14 1.436E-04
ETOT 3 -31.821382067942 -9.750E-08 9.389E-09 1.284E-06
ETOT 4 -31.821382069312 -1.370E-09 1.286E-10 2.084E-08
ETOT 5 -31.821382069321 -8.651E-12 1.386E-12 1.144E-09
ETOT 6 -31.821382069322 -1.069E-12 7.278E-14 3.470E-11
ETOT 7 -31.821382069322 2.203E-13 2.144E-15 8.459E-13
ETOT 8 -31.821382069321 2.345E-13 2.862E-17 2.445E-14
ETOT 9 -31.821382069323 -1.329E-12 8.595E-19 4.274E-16
ETOT 10 -31.821382069321 2.029E-12 5.169E-20 4.010E-17
At SCF step 10 vres2 = 4.01E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59459520E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59459520E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67768078E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 2.029E-12, res2: 4.010E-17, residm: 5.169E-20, diffor: null, }
etotal : -3.18213821E+01
entropy : 0.00000000E+00
fermie : 1.46181129E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59459520E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.59459520E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.67768078E-03, ]
pressure_GPa: -1.0657E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1555E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.32496985E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.32496985E-01, ]
force_length_stats: {min: 6.32496985E-01, max: 6.32496985E-01, mean: 6.32496985E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.04658200
2 2.00000 7.04548878
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.854E-21; max= 51.686E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115550000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 3.2866E+00; max dE/dt= 5.6925E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -5.692472865491
2 0.000000000000 0.000000000000 5.692472865491
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55031783807317
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.63249698505456
2 -0.00000000000000 -0.00000000000000 -0.63249698505456
frms,max,avg= 3.6517230E-01 6.3249699E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 32.52429993436704
2 -0.00000000000000 -0.00000000000000 -32.52429993436704
frms,max,avg= 1.8777913E+01 3.2524300E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t74o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.01462 Average Vxc (hartree)= -0.21539
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22856 -0.64281 -0.35287 -0.35217 -0.35217 0.01462 0.01462 0.08047
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.95692745431317E+01
hartree : 1.72388645645219E+01
xc : -8.02637294750415E+00
Ewald energy : -9.67757915410457E+00
psp_core : 9.95674882595728E-02
local_psp : -5.57647388236193E+01
non_local_psp : 4.73960225999431E+00
total_energy : -3.18213820693206E+01
total_energy_eV : -8.65903842444003E+02
band_energy : -5.82790998328755E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59459520E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59459520E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67768078E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0657E+02 GPa]
- sigma(1 1)= 1.35177635E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35177635E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.93590644E+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: 855, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 8 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1389.8213623527 -1.448E+03 4.219E+00 1.044E+06
ETOT 2 240.45229972583 -1.149E+03 3.963E-01 6.625E+04
ETOT 3 145.32889293300 -9.512E+01 6.527E-02 1.426E+04
ETOT 4 128.57245805963 -1.676E+01 1.819E-02 5.641E+02
ETOT 5 127.91866165757 -6.538E-01 1.219E-03 6.820E+00
ETOT 6 127.91166379568 -6.998E-03 2.513E-05 1.109E+00
ETOT 7 127.91039824295 -1.266E-03 1.581E-06 4.740E-01
ETOT 8 127.90998171741 -4.165E-04 2.746E-07 7.575E-04
ETOT 9 127.90998042652 -1.291E-06 8.028E-10 7.760E-05
ETOT 10 127.90998029326 -1.333E-07 7.586E-10 1.462E-05
ETOT 11 127.90998027095 -2.231E-08 1.464E-11 4.347E-07
ETOT 12 127.90998027085 -1.010E-10 5.523E-13 7.084E-09
At SCF step 12 vres2 = 7.08E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.915E-14; max= 55.231E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.23942923E+03 eigvalue= 2.42632497E+02 local= -1.89499097E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.49885298E+03 Hartree= 7.12766460E+02 xc= -1.46120441E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.28980244E+00 enl0= 5.49143929E+02 enl1= -1.92144806E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.71015052E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.20759101E+03 fr.nonlo= 9.74182545E+02 Ewald= 6.72686517E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.86431528E+02 frxc 2 = 1.70031963E+02
Resulting in :
2DEtotal= 0.1279099803E+03 Ha. Also 2DEtotal= 0.348060757268E+04 eV
(2DErelax= -2.7101505226E+03 Ha. 2DEnonrelax= 2.8380605029E+03 Ha)
( non-var. 2DEtotal : 1.2790998555E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 127.9099855451 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -131.3353019974 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -131.3353019974 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 127.9099855451 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 1.5791356240 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -1.6214234814 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -1.6214234814 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 1.5791356240 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.204137E-03 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.047565E-02
Phonon frequencies in cm-1 :
- -2.642775E+02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 2.299140E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== 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: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t74o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.820812173981 -3.182E+01 1.914E-19 1.868E-10
ETOT 2 -31.820812173981 1.847E-13 9.437E-20 7.175E-12
ETOT 3 -31.820812173981 9.592E-14 2.533E-16 5.393E-14
ETOT 4 -31.820812173980 1.670E-13 1.046E-18 2.672E-17
At SCF step 4 vres2 = 2.67E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59519623E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59519623E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67164352E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 1.670E-13, res2: 2.672E-17, residm: 1.046E-18, diffor: null, }
etotal : -3.18208122E+01
entropy : 0.00000000E+00
fermie : 1.47878449E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59519623E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.59519623E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.67164352E-03, ]
pressure_GPa: -1.0652E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1545E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.06497366E-13, -1.07209033E-13, 6.33937237E-01, ]
- [ -1.06497366E-13, 1.07209033E-13, -6.33937237E-01, ]
force_length_stats: {min: 6.33937237E-01, max: 6.33937237E-01, mean: 6.33937237E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.04670284
2 2.00000 7.04779656
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.347E-20; max= 10.463E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115450000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 3.2940E+00; max dE/dt= 5.7055E+00; dE/dt below (all hartree)
1 -0.000000000001 0.000000000001 -5.705349697179
2 0.000000000001 -0.000000000001 5.705520575942
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.54984157858544
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 0.00000000000011 -0.00000000000011 0.63393723739564
2 -0.00000000000011 0.00000000000011 -0.63393723739564
frms,max,avg= 3.6600383E-01 6.3393724E-01 0.000E+00 0.000E+00 -9.493E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000548 -0.00000000000551 32.59836068126295
2 -0.00000000000548 0.00000000000551 -32.59836068126295
frms,max,avg= 1.8820672E+01 3.2598361E+01 0.000E+00 0.000E+00 -4.882E-04 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t74o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.01479 Average Vxc (hartree)= -0.21537
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22903 -0.64268 -0.35290 -0.35241 -0.35241 0.01479 0.01479 0.08048
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.95719553369388E+01
hartree : 1.72443652147311E+01
xc : -8.02690065617154E+00
Ewald energy : -9.67029090065114E+00
psp_core : 9.95674882595728E-02
local_psp : -5.57786993086616E+01
non_local_psp : 4.73919065157433E+00
total_energy : -3.18208121739804E+01
total_energy_eV : -8.65888334803143E+02
band_energy : -5.82929031826779E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59519623E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59519623E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67164352E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0652E+02 GPa]
- sigma(1 1)= 1.35195318E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35195318E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.91814421E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== 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: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t74o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.821382069323 -3.182E+01 1.816E-19 1.748E-10
ETOT 2 -31.821382069322 4.974E-13 8.875E-20 6.817E-12
ETOT 3 -31.821382069323 -4.441E-13 2.396E-16 5.294E-14
ETOT 4 -31.821382069323 3.162E-13 1.048E-18 2.531E-17
At SCF step 4 vres2 = 2.53E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59459520E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59459520E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67768078E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 3.162E-13, res2: 2.531E-17, residm: 1.048E-18, diffor: null, }
etotal : -3.18213821E+01
entropy : 0.00000000E+00
fermie : 1.46181129E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.59459520E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.59459520E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.67768078E-03, ]
pressure_GPa: -1.0657E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1555E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ 6.37014711E-17, 1.24387171E-15, 6.32496985E-01, ]
- [ -6.37014711E-17, -1.24387171E-15, -6.32496985E-01, ]
force_length_stats: {min: 6.32496985E-01, max: 6.32496985E-01, mean: 6.32496985E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.04658204
2 2.00000 7.04548874
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.503E-20; max= 10.479E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115550000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 3.2866E+00; max dE/dt= 5.6924E+00; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -5.692558689799
2 0.000000000000 -0.000000000000 5.692387037836
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55031783807317
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.63249698486860
2 -0.00000000000000 -0.00000000000000 -0.63249698486860
frms,max,avg= 3.6517230E-01 6.3249698E-01 0.000E+00 0.000E+00 9.536E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000006 32.52429992480458
2 -0.00000000000000 -0.00000000000006 -32.52429992480458
frms,max,avg= 1.8777913E+01 3.2524300E+01 0.000E+00 0.000E+00 4.904E-04 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t74o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.01462 Average Vxc (hartree)= -0.21539
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.22856 -0.64281 -0.35287 -0.35217 -0.35217 0.01462 0.01462 0.08047
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.95692745431924E+01
hartree : 1.72388645647255E+01
xc : -8.02637294753120E+00
Ewald energy : -9.67757915410457E+00
psp_core : 9.95674882595728E-02
local_psp : -5.57647388237057E+01
non_local_psp : 4.73960225984134E+00
total_energy : -3.18213820693226E+01
total_energy_eV : -8.65903842444059E+02
band_energy : -5.82790998342787E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.59459520E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.59459520E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.67768078E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0657E+02 GPa]
- sigma(1 1)= 1.35177635E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35177635E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.93590644E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.5000000000E+00 6.5000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
asr 0
chksymtnons 0
chneut 0
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.30000000E+01 Hartree
etotal1 -3.1820812174E+01
etotal2 -3.1821097282E+01
etotal3 -3.1821382069E+01
etotal4 1.2790998027E+02
etotal5 -3.1820812174E+01
etotal6 -3.1821382069E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 6.3393723695E-01
-0.0000000000E+00 -0.0000000000E+00 -6.3393723695E-01
fcart2 -0.0000000000E+00 -0.0000000000E+00 6.3321700515E-01
-0.0000000000E+00 -0.0000000000E+00 -6.3321700515E-01
fcart3 -0.0000000000E+00 -0.0000000000E+00 6.3249698505E-01
-0.0000000000E+00 -0.0000000000E+00 -6.3249698505E-01
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 1.0649736571E-13 -1.0720903310E-13 6.3393723740E-01
-1.0649736571E-13 1.0720903310E-13 -6.3393723740E-01
fcart6 6.3701471094E-17 1.2438717105E-15 6.3249698487E-01
-6.3701471094E-17 -1.2438717105E-15 -6.3249698487E-01
- fftalg 512
getwfk1 -1
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 1
getwfk6 3
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 1
istwfk5 2
istwfk6 2
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 8
ndtset 6
ngfft 24 24 30
nkpt 1
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 0
nqpt6 0
nsym1 16
nsym2 16
nsym3 16
nsym4 16
nsym5 1
nsym6 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
1.000000 0.000000
occopt 0
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 0
rfatpol 1 1
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 0
spgroup1 123
spgroup2 123
spgroup3 123
spgroup4 123
spgroup5 1
spgroup6 1
strten1 4.5951962307E-03 4.5951962307E-03 1.6716435255E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.5948956482E-03 4.5948956482E-03 1.6746639505E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 4.5945951963E-03 4.5945951963E-03 1.6776807825E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 4.5951962315E-03 4.5951962313E-03 1.6716435226E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 4.5945951964E-03 4.5945951961E-03 1.6776807831E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm5 1
symafm6 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1
symrel6 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000500
0.0000000 0.0000000 -0.0000500 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000500
0.0000000 0.0000000 0.0000500 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 1.00000000E-16
tolvrs3 1.00000000E-16
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-16
tolvrs6 1.00000000E-16
tsmear 2.00000000E-02 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst4 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst5 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst6 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart6 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred6 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
znucl 8.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.9
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.8 wall= 1.9
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