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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 19h31 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t94_MPI4/t94.abi
- output file -> t94_MPI4.abo
- root for input files -> t94_MPI4i
- root for output files -> t94_MPI4o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 117 nfft = 3375 nkpt = 4
================================================================================
P This job should need less than 2.099 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.073 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 4
mpw = 117 nfft = 3375 nkpt = 4
================================================================================
P This job should need less than 2.374 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.073 Mbytes ; DEN or POT disk file : 0.053 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 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
istwfk1 2 0 0 0
istwfk2 1 0 0 0
ixc1 1
ixc2 42
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990835E+01
P mkmem1 2
P mkmem2 4
natom 2
nband 5
nbandhf 4
ndtset 2
ngfft 15 15 15
nkpt 4
nkpthf 27
- nphf1 1
- nphf2 2
- np_spkpt1 1
- np_spkpt2 2
nspden 2
nsppol 2
nstep 8
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
spinmagntarget 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-07 Hartree
typat 1 1
usefock1 0
usefock2 1
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174993187E-01 8.9174993187E-01 8.9174993187E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851631502E+00 1.6851631502E+00 1.6851631502E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 2.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 117, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567743E+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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
--- 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.810681028667 -1.181E+01 5.283E-03 1.086E+01
ETOT 2 -11.816468213261 -5.787E-03 1.369E-04 3.856E-02
ETOT 3 -11.816477033361 -8.820E-06 2.560E-04 9.138E-04
ETOT 4 -11.816477240769 -2.074E-07 1.112E-05 9.571E-07
ETOT 5 -11.816477240955 -1.868E-10 2.207E-05 5.133E-10
ETOT 6 -11.816477240955 -1.457E-13 1.035E-06 3.856E-13
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.457E-13 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.19825482E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.19825482E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.19825482E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703263, 3.3703263, ]
- [ 3.3703263, 0.0000000, 3.3703263, ]
- [ 3.3703263, 3.3703263, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567743E+01
convergence: {deltae: -1.457E-13, res2: 3.856E-13, residm: 1.035E-06, diffor: null, }
etotal : -1.18164772E+01
entropy : 0.00000000E+00
fermie : 4.93534762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.19825482E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.19825482E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.19825482E-03, ]
pressure_GPa: -1.2352E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic 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 2.356168 2.356168 4.712335 0.000000
2 2.00000 2.387122 2.387122 4.774244 0.000000
---------------------------------------------------------------------
Sum: 4.743290 4.743290 9.486579 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.750E-09; max= 10.350E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174993186803 0.89174993186803 0.89174993186803
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740652601000 6.740652601000 6.740652601000 bohr
= 3.566999727472 3.566999727472 3.566999727472 angstroms
prteigrs : about to open file t94_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.49353 Average Vxc (hartree)= -0.50472
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32540 0.49353 0.49353 0.49353 0.72797
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32540 0.49353 0.49353 0.49353 0.72797
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 : 7.83287738750712E+00
hartree : 9.09101285198994E-01
xc : -4.29996745425881E+00
Ewald energy : -1.27864130979666E+01
psp_core : 1.93481692770424E-01
local_psp : -5.06536297886818E+00
non_local_psp : 1.39980592466162E+00
total_energy : -1.18164772409555E+01
total_energy_eV : -3.21542698076593E+02
band_energy : 1.24386066711454E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.19825482E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.19825482E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.19825482E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2352E+02 GPa]
- sigma(1 1)= 1.23516900E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.23516900E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.23516900E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 117, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
modified PBE0 with alpha=0.33
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567743E+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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
--- 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t94_MPI4o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.853297426537 -1.185E+01 1.974E-08 1.490E-02
ETOT 2 -11.853550330758 -2.529E-04 1.363E-09 1.276E-03
ETOT 3 -11.853555917167 -5.586E-06 1.067E-07 3.355E-05
ETOT 4 -11.853556091958 -1.748E-07 6.864E-09 3.704E-07
ETOT 5 -11.853556109296 -1.734E-08 2.676E-09 3.243E-08
ETOT 6 -11.853556111663 -2.367E-09 1.639E-09 2.134E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.367E-09 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.17260270E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.17260270E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.17260270E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703263, 3.3703263, ]
- [ 3.3703263, 0.0000000, 3.3703263, ]
- [ 3.3703263, 3.3703263, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567743E+01
convergence: {deltae: -2.367E-09, res2: 2.134E-08, residm: 1.639E-09, diffor: null, }
etotal : -1.18535561E+01
entropy : 0.00000000E+00
fermie : 4.39155337E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.17260270E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.17260270E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.17260270E-03, ]
pressure_GPa: -1.2276E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 4.31957546E-23, -1.43985849E-23, -9.16273582E-24, ]
- [ -4.31957546E-23, 1.43985849E-23, 9.16273582E-24, ]
force_length_stats: {min: 4.64451094E-23, max: 4.64451094E-23, mean: 4.64451094E-23, }
...
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 2.368996 2.368996 4.737991 0.000000
2 2.00000 2.400073 2.400073 4.800146 0.000000
---------------------------------------------------------------------
Sum: 4.769069 4.769069 9.538137 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.142E-12; max= 16.391E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.1683E-22; max dE/dt= 1.9411E-22; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174993186803 0.89174993186803 0.89174993186803
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 2.6815096E-23 4.3195755E-23 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.3788876E-21 2.2212148E-21 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740652601000 6.740652601000 6.740652601000 bohr
= 3.566999727472 3.566999727472 3.566999727472 angstroms
prteigrs : about to open file t94_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.43916 Average Vxc (hartree)= -0.35558
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.47429 0.43915 0.43915 0.43916 0.79062
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.47429 0.43915 0.43915 0.43916 0.79062
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 7.81077351914123E+00
hartree : 9.23930232041878E-01
xc : -3.27121974280689E+00
Ewald energy : -1.27864130979666E+01
psp_core : 1.93481692770424E-01
local_psp : -5.06231749226026E+00
non_local_psp+x : 3.38208777417129E-01
total_energy : -1.18535561116631E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.16301148183174E-01
Ewald energy : -1.27864130979666E+01
psp_core : 1.93481692770424E-01
xc_dc : 2.23064064045665E-01
total_energy_dc : -1.18535661929674E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.17260270E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.17260270E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.17260270E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2276E+02 GPa]
- sigma(1 1)= 1.22762189E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.22762189E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22762189E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
etotal1 -1.1816477241E+01
etotal2 -1.1853556112E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 4.3195754603E-23 -1.4398584868E-23 -9.1627358249E-24
-4.3195754603E-23 1.4398584868E-23 9.1627358249E-24
- fftalg 512
getwfk1 0
getwfk2 -1
istwfk1 2 0 0 0
istwfk2 1 0 0 0
ixc1 1
ixc2 42
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990835E+01
P mkmem1 2
P mkmem2 4
natom 2
nband 5
nbandhf 4
ndtset 2
ngfft 15 15 15
nkpt 4
nkpthf 27
- nphf1 1
- nphf2 2
- np_spkpt1 1
- np_spkpt2 2
nspden 2
nsppol 2
nstep 8
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
spinmagntarget 0.00000000E+00
strten1 4.1982548195E-03 4.1982548195E-03 4.1982548195E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.1726026988E-03 4.1726026988E-03 4.1726026988E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-07 Hartree
typat 1 1
usefock1 0
usefock2 1
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174993187E-01 8.9174993187E-01 8.9174993187E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851631502E+00 1.6851631502E+00 1.6851631502E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.8 wall= 8.0
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