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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t56_MPI1/t56.abi
- output file -> t56_MPI1.abo
- root for input files -> t56_MPI1i
- root for output files -> t56_MPI1o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 311 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 5.241 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.230 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 311
nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 8.973 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.824 Mbytes ; DEN or POT disk file : 0.124 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 5.58470000E+01
ecut 1.80000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 2
P mkmem2 16
P mkqmem1 2
P mkqmem2 16
P mk1mem1 2
P mk1mem2 16
natom 1
nband1 12
nband2 12
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 20 20 20
nkpt1 2
nkpt2 16
nline 5
nqpt1 0
nqpt2 1
nspden 2
nsppol 2
nstep 20
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfphon1 0
rfphon2 1
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
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+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
timopt 2
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolwfr1 1.00000000E-20
tolwfr2 0.00000000E+00
tsmear 4.00000000E-02 Hartree
typat 1
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 2, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 311, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 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= 20 20 20
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--- 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/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm : epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
4.96263733E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 311.000 311.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 5, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -23.435356364428 -2.34E+01 2.08E-02 3.10E+03 1.892
ETOT 2 -23.849336160081 -4.14E-01 2.15E-04 1.94E+03 0.805
ETOT 3 -24.661664833401 -8.12E-01 3.37E-02 1.98E+01 1.206
ETOT 4 -24.668748124599 -7.08E-03 9.21E-04 9.08E-01 1.160
ETOT 5 -24.668992784522 -2.45E-04 1.79E-05 2.88E-02 1.182
ETOT 6 -24.669052056892 -5.93E-05 1.83E-05 4.33E-03 1.225
ETOT 7 -24.669091982730 -3.99E-05 3.42E-07 7.53E-03 1.265
ETOT 8 -24.669219839557 -1.28E-04 5.49E-05 8.06E-03 1.725
ETOT 9 -24.669254313677 -3.45E-05 1.34E-05 1.32E-03 1.481
ETOT 10 -24.669276745160 -2.24E-05 1.84E-06 1.04E-05 1.572
ETOT 11 -24.669276994121 -2.49E-07 1.01E-07 1.70E-06 1.580
ETOT 12 -24.669277012257 -1.81E-08 5.46E-08 1.08E-09 1.582
ETOT 13 -24.669277012275 -1.75E-11 5.54E-08 1.60E-10 1.582
ETOT 14 -24.669277012277 -1.83E-12 1.74E-08 8.62E-13 1.582
ETOT 15 -24.669277012277 -2.20E-13 1.85E-08 4.11E-15 1.582
ETOT 16 -24.669277012277 1.92E-13 5.66E-09 8.79E-18 1.582
ETOT 17 -24.669277012276 2.34E-13 6.01E-09 6.58E-19 1.582
ETOT 18 -24.669277012277 -2.56E-13 1.85E-09 1.42E-20 1.582
ETOT 19 -24.669277012277 -1.63E-13 1.96E-09 2.87E-21 1.582
ETOT 20 -24.669277012277 1.56E-13 6.09E-10 1.03E-22 1.582
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85532535E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85532535E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.85532535E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum residual= 6.087E-10 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: 1.563E-13, res2: 1.033E-22, residm: 6.087E-10, diffor: null, }
etotal : -2.46692770E+01
entropy : 0.00000000E+00
fermie : -2.57963487E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85532535E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85532535E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.85532535E-02, ]
pressure_GPa: -5.4586E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 3.773074 2.189350 5.962423 1.583724
---------------------------------------------------------------------
Sum: 3.773074 2.189350 5.962423 1.583724
Total magnetization (from the atomic spheres): 1.583724
Total magnetization (exact up - dn): 1.582355
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.749E-12; max= 60.870E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t56_MPI1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.25796 Average Vxc (hartree)= -0.49996
Magnetization (Bohr magneton)= 1.58235482E+00
Total spin up = 4.79117741E+00 Total spin down = 3.20882259E+00
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.40108 -0.37413 -0.33836 -0.30142 -0.26235 -0.16909 0.03989 0.25551
0.35382 0.51966 0.86095 1.03323
occupation numbers for kpt# 1
1.00000 0.99998 0.99776 0.93778 0.56159 0.00084 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.36337 -0.32974 -0.29140 -0.23768 -0.19533 -0.12519 0.06674 0.27881
0.37130 0.53433 0.87499 1.04219
occupation numbers for kpt# 1
0.99990 0.99442 0.88145 0.23661 0.01340 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
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 : 2.44404525392986E+01
hartree : 2.65270149827669E+00
xc : -1.04172853665571E+01
Ewald energy : -2.09593694816632E+01
psp_core : 5.78733215996743E+00
local_psp : 1.78773102593306E+00
non_local_psp : -2.79259499258057E+01
internal : -2.46343875505502E+01
'-kT*entropy' : -3.48894617264235E-02
total_energy : -2.46692770122766E+01
total_energy_eV : -6.71285166329733E+02
band_energy : -2.70481476741349E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85532535E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85532535E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.85532535E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4586E+02 GPa]
- sigma(1 1)= 5.45855472E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.45855472E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.45855472E+02 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: 1, nkpt: 16, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 311, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
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)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 18.000 => boxcut(ratio)= 2.11566
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 5, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 98.176683497415 -6.009E+03 7.770E+00 1.718E+05
ETOT 2 6.1351875305975 -9.204E+01 1.259E-01 9.758E+03
ETOT 3 9.09284804428978E-03 -6.126E+00 1.177E-02 2.040E+01
ETOT 4 1.92917993715014E-04 -8.900E-03 2.209E-05 1.816E-01
ETOT 5 6.52114943449078E-05 -1.277E-04 1.807E-07 1.016E-02
ETOT 6 5.92290473804269E-05 -5.982E-06 1.359E-08 1.421E-03
ETOT 7 5.69285432874267E-05 -2.301E-06 6.942E-10 1.772E-05
ETOT 8 5.69206652443199E-05 -7.878E-09 1.200E-11 7.554E-06
ETOT 9 5.69143187902910E-05 -6.346E-09 1.615E-12 1.316E-07
ETOT 10 5.69142342072837E-05 -8.458E-11 7.505E-14 1.090E-09
ETOT 11 5.69142342072837E-05 0.000E+00 1.803E-15 2.370E-10
ETOT 12 5.69142296598102E-05 -4.547E-12 1.368E-16 6.192E-12
At SCF step 12 vres2 = 6.19E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.259E-18; max= 13.681E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.01327773E+03 eigvalue= 2.33823132E+02 local= 5.00402025E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.74939560E+02 Hartree= 1.47258929E+02 xc= -4.34974834E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.36049835E+01 enl0= 2.12123786E+02 enl1= -1.23889258E+04
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.10699310E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.17965754E+02 fr.nonlo= 6.19446293E+03 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.85281362E+01 frxc 2 = 9.90241159E+01
Resulting in :
2DEtotal= 0.5691422966E-04 Ha. Also 2DEtotal= 0.154871495037E-02 eV
(2DErelax= -6.1069930986E+03 Ha. 2DEnonrelax= 6.1069931555E+03 Ha)
( non-var. 2DEtotal : 5.6937405404E-05 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 1 1 0.0000569374 0.0000000000
1 1 2 1 0.0000284687 0.0000000000
1 1 3 1 0.0000284687 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 0.0000284687 0.0000000000
2 1 2 1 0.0000569374 0.0000000000
2 1 3 1 0.0000284687 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 0.0000284687 0.0000000000
3 1 2 1 0.0000284687 0.0000000000
3 1 3 1 0.0000569374 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 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 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 5.58470000E+01
ecut 1.80000000E+01 Hartree
etotal1 -2.4669277012E+01
etotal2 5.6914229660E-05
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.40000000E+01
P mkmem1 2
P mkmem2 16
P mkqmem1 2
P mkqmem2 16
P mk1mem1 2
P mk1mem2 16
natom 1
nband1 12
nband2 12
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 20 20 20
nkpt1 2
nkpt2 16
nline 5
nqpt1 0
nqpt2 1
nspden 2
nsppol 2
nstep 20
nsym 48
ntypat 1
occ1 1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999517 0.994874 0.994874 0.840799 0.840799
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.939265 0.670655 0.670655 0.088683 0.088683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999517 0.994874 0.994874 0.840799 0.840799
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999517 0.994874 0.994874 0.840799 0.840799
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999517 0.994874 0.994874 0.840799 0.840799
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999980 0.997762 0.937782 0.561587 0.000839
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.999517 0.994874 0.994874 0.840799 0.840799
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.939265 0.670655 0.670655 0.088683 0.088683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.939265 0.670655 0.670655 0.088683 0.088683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.939265 0.670655 0.670655 0.088683 0.088683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.999903 0.994420 0.881448 0.236614 0.013396 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.939265 0.670655 0.670655 0.088683 0.088683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfphon1 0
rfphon2 1
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
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten1 1.8553253507E-02 1.8553253507E-02 1.8553253507E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
timopt 2
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolwfr1 1.00000000E-20
tolwfr2 0.00000000E+00
tsmear 4.00000000E-02 Hartree
typat 1
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
znucl 26.00000
================================================================================
- Total cpu time (s,m,h): 2.5 0.04 0.001
- Total wall clock time (s,m,h): 2.5 0.04 0.001
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.5, wall_time = 2.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.134 46.2 1.137 45.5 13238 -1.00 1.00 1.00
- nonlop(apply) 0.161 6.6 0.162 6.5 11510 -1.00 0.99 0.99
- pspini 0.157 6.4 0.157 6.3 2 -1.00 1.00 1.00
- projbd 0.142 5.8 0.143 5.7 20908 -1.00 1.00 1.00
- fourwf%(G->r) 0.123 5.0 0.124 4.9 2728 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 0.092 3.7 0.091 3.6 -1 -1.00 1.01 1.01
- get_dtsets_pspheads 0.061 2.5 0.061 2.4 1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.057 2.3 0.053 2.1 -1 -1.00 1.08 1.08
- nonlop(forces) 0.053 2.2 0.053 2.1 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.039 1.6 0.039 1.5 -1 -1.00 1.01 1.01
- fourwf%(den) 0.033 1.3 0.033 1.3 670 -1.00 0.99 0.99
- fourdp 0.028 1.2 0.068 2.7 303 -1.00 0.42 0.42
- abinit(after driver) 0.025 1.0 0.025 1.0 1 -1.00 1.00 1.00
- abinit(outvars) 0.024 1.0 0.024 1.0 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.021 0.9 0.021 0.9 1 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.020 0.8 0.020 0.8 -1 -1.00 1.00 1.00
- mkrho/= 0.018 0.8 0.018 0.7 42 -1.00 1.01 1.01
- dfpt_vtorho-kpt loop 0.016 0.7 0.016 0.6 26 -1.00 1.00 1.00
- xc:pot/=fourdp 0.016 0.7 0.016 0.6 53 -1.00 1.00 1.00
- dfpt_vtowfk (1) -0.009 -0.4 -0.009 -0.3 144 -1.00 1.00 1.00
- others (140) 0.070 2.9 0.071 2.8 -1 -1.00 0.98 0.98
-<END_TIMER>
-
- subtotal 2.283 93.0 2.324 93.0 0.98 0.98
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 2.5, wall_time = 2.5
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.134 46.2 1.137 45.5 13238 -1.00 1.00 1.00
- nonlop(apply) 0.161 6.6 0.162 6.5 11510 -1.00 0.99 0.99
- pspini 0.157 6.4 0.157 6.3 2 -1.00 1.00 1.00
- projbd 0.142 5.8 0.143 5.7 20908 -1.00 1.00 1.00
- fourwf%(G->r) 0.123 5.0 0.124 4.9 2728 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 0.092 3.7 0.091 3.6 -1 -1.00 1.01 1.01
- get_dtsets_pspheads 0.061 2.5 0.061 2.4 1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.057 2.3 0.053 2.1 -1 -1.00 1.08 1.08
- nonlop(forces) 0.053 2.2 0.053 2.1 2160 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 0.039 1.6 0.039 1.5 -1 -1.00 1.01 1.01
- fourwf%(den) 0.033 1.3 0.033 1.3 670 -1.00 0.99 0.99
- fourdp 0.028 1.2 0.068 2.7 303 -1.00 0.42 0.42
- abinit(after driver) 0.025 1.0 0.025 1.0 1 -1.00 1.00 1.00
- abinit(outvars) 0.024 1.0 0.024 1.0 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.021 0.9 0.021 0.9 1 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.020 0.8 0.020 0.8 -1 -1.00 1.00 1.00
- mkrho/= 0.018 0.8 0.018 0.7 42 -1.00 1.01 1.01
- dfpt_vtorho-kpt loop 0.016 0.7 0.016 0.6 26 -1.00 1.00 1.00
- xc:pot/=fourdp 0.016 0.7 0.016 0.6 53 -1.00 1.00 1.00
- others (141) 0.061 2.5 0.062 2.5 -1 -1.00 0.98 0.98
-<END_TIMER>
- subtotal 2.283 93.0 2.324 93.0 0.98 0.98
================================================================================
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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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
-
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