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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t130/t130.abi
- output file -> t130.abo
- root for input files -> t130i
- root for output files -> t130o
DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 4
mpw = 2286 nfft = 97200 nkpt = 4
================================================================================
P This job should need less than 36.954 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.467 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 26 mffmem = 1 mkmem = 4
mpw = 2286 nfft = 97200 nkpt = 4
================================================================================
P This job should need less than 39.580 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.630 Mbytes ; DEN or POT disk file : 0.744 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 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 4.00000000E+00
ecut 2.50000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
istwfk 2 3 4 5
ixc -101130
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.85686002E+01
P mkmem 4
natom 9
nband1 32
nband2 26
ndtset 2
ngfft 45 45 48
nkpt 4
nstep 20
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
rmm_diis 1
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs 1.00000000E-08
typat 1 1 1 2 2 2 2 2 2
useylm1 0
useylm2 1
vloc_rcut 1.00000000E+02 Bohr
wfinit1 2
wfinit2 0
wtk 0.12500 0.37500 0.12500 0.37500
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
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: 9, nkpt: 4, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2286, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
ecut(hartree)= 25.000 => boxcut(ratio)= 2.08805
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.upf
- Si Generated using ONCVPSP code by D. R. Hamann
- 14.00000 4.00000 171031 znucl, zion, pspdat
12 -101130 2 -1 1510 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 2
pspatm : epsatm= 9.34293668
--- l ekb(1:nproj) -->
0 5.168965 0.829883
1 2.571282 0.578307
2 -2.427311 -0.488097
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/O.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/O.upf
- O Generated using ONCVPSP code by D. R. Hamann
- 8.00000 6.00000 171031 znucl, zion, pspdat
12 -101130 2 -1 936 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 1
pspatm : epsatm= 6.19432686
--- l ekb(1:nproj) -->
0 6.056735 0.824024
1 -4.717130 -1.149271
2 -1.331955
pspatm: atomic psp has been read and splines computed
3.12934902E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4540.125 4540.101
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -111.36364088343 -1.114E+02 3.558E-01 6.161E+02
ETOT 2 -111.94435433962 -5.807E-01 3.794E-02 4.187E+02
ETOT 3 -112.20585711595 -2.615E-01 7.852E-03 1.528E+01
ETOT 4 -112.21437002976 -8.513E-03 6.070E-03 2.289E-01
ETOT 5 -112.21452823091 -1.582E-04 7.561E-04 2.044E-03
ETOT 6 -112.21444785832 8.037E-05 4.320E-04 1.015E-03
ETOT 7 -112.21447016432 -2.231E-05 4.720E-04 4.345E-05
ETOT 8 -112.21447018665 -2.233E-08 4.242E-04 6.644E-06
ETOT 9 -112.21447018952 -2.874E-09 3.959E-04 8.786E-07
ETOT 10 -112.21447019011 -5.918E-10 1.689E-04 4.206E-09
At SCF step 10 vres2 = 4.21E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24814296E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24814296E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.76467629E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6421500, -8.0404397, 0.0000000, ]
- [ 4.6421500, 8.0404397, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2132705, ]
lattice_lengths: [ 9.28430, 9.28430, 10.21327, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6241917E+02
convergence: {deltae: -5.918E-10, res2: 4.206E-09, residm: 1.689E-04, diffor: null, }
etotal : -1.12214470E+02
entropy : 0.00000000E+00
fermie : 7.27400105E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.24814296E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.24814296E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.76467629E-04, ]
pressure_GPa: -2.0851E+01
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -7.11294631E-04, 1.23199844E-03, 3.85489286E-19, ]
- [ -7.11294631E-04, -1.23199844E-03, 3.85494106E-19, ]
- [ 1.42258926E-03, 1.16282893E-19, 3.85494106E-19, ]
- [ -7.89131642E-03, 1.11568767E-03, -9.21683530E-03, ]
- [ 4.91187207E-03, 6.27623666E-03, -9.21683530E-03, ]
- [ 2.97944435E-03, -7.39192432E-03, -9.21683530E-03, ]
- [ 2.97944435E-03, 7.39192432E-03, 9.21683530E-03, ]
- [ -7.89131642E-03, -1.11568767E-03, 9.21683530E-03, ]
- [ 4.91187207E-03, -6.27623666E-03, 9.21683530E-03, ]
force_length_stats: {min: 1.42258926E-03, max: 1.21847317E-02, mean: 8.59735089E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40824317
2 2.00000 2.40824317
3 2.00000 2.40824317
4 2.00000 6.55539878
5 2.00000 6.55539878
6 2.00000 6.55539878
7 2.00000 6.55539878
8 2.00000 6.55539878
9 2.00000 6.55539878
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.249E-07; max= 16.893E-05
reduced coordinates (array xred) for 9 atoms
0.465000000000 -0.000000000000 0.000000000000
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
0.415000000000 0.272000000000 0.120000000000
-0.143000000000 -0.415000000000 0.453333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
0.272000000000 0.415000000000 0.546666666667
-0.415000000000 -0.143000000000 0.213333333333
rms dE/dt= 5.6615E-02; max dE/dt= 9.4134E-02; dE/dt below (all hartree)
1 0.013207745594 -0.006603872797 0.000000000000
2 -0.006603872797 0.013207745594 0.000000000000
3 -0.006603872797 -0.006603872797 0.000000000000
4 0.045603294280 0.027662055421 0.094134032571
5 0.027662055421 -0.073265349701 0.094134032571
6 -0.073265349701 0.045603294280 0.094134032571
7 0.045603294280 -0.073265349701 -0.094134032571
8 0.027662055421 0.045603294280 -0.094134032571
9 -0.073265349701 0.027662055421 -0.094134032571
cartesian coordinates (angstrom) at end:
1 1.14228180000000 -1.97849011415109 0.00000000000000
2 1.14228180000000 1.97849011415109 3.60308666666667
3 -2.28456360000000 0.00000000000000 1.80154333333333
4 1.68762924000000 -0.60843889531958 0.64855560000000
5 -1.37073816000000 -1.15731034634214 2.45009893333333
6 -0.31689108000000 1.76574924166173 4.25164226666667
7 -0.31689108000000 -1.76574924166173 -0.64855560000000
8 1.68762924000000 0.60843889531958 2.95453106666667
9 -1.37073816000000 1.15731034634214 1.15298773333333
cartesian forces (hartree/bohr) at end:
1 -0.00071129463071 0.00123199843955 0.00000000000000
2 -0.00071129463071 -0.00123199843955 0.00000000000000
3 0.00142258926142 0.00000000000000 0.00000000000000
4 -0.00789131642342 0.00111568766579 -0.00921683530407
5 0.00491187207297 0.00627623665913 -0.00921683530407
6 0.00297944435045 -0.00739192432491 -0.00921683530407
7 0.00297944435045 0.00739192432491 0.00921683530407
8 -0.00789131642342 -0.00111568766579 0.00921683530407
9 0.00491187207297 -0.00627623665913 0.00921683530407
frms,max,avg= 5.7634783E-03 9.2168353E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03657623744875 0.06335190161127 0.00000000000000
2 -0.03657623744875 -0.06335190161127 0.00000000000000
3 0.07315247489751 0.00000000000000 0.00000000000000
4 -0.40578777179507 0.05737096165296 -0.47394868743808
5 0.25257859612828 0.32273703809493 -0.47394868743808
6 0.15320917566678 -0.38010799974789 -0.47394868743808
7 0.15320917566678 0.38010799974789 0.47394868743808
8 -0.40578777179507 -0.05737096165296 0.47394868743808
9 0.25257859612828 -0.32273703809493 0.47394868743808
frms,max,avg= 2.9636994E-01 4.7394869E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
= 4.913040000000 4.913040000000 5.404630000000 angstroms
prteigrs : about to open file t130o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.00727 Average Vxc (hartree)= -0.33742
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.70743 -0.65178 -0.65178 -0.62812 -0.62674 -0.62674 -0.29598 -0.29598
-0.19354 -0.19078 -0.18500 -0.18500 -0.10005 -0.10004 -0.08998 -0.08377
-0.04849 -0.04849 -0.04490 -0.02855 -0.02855 -0.01733 -0.00211 -0.00210
0.22797 0.35176 0.35176 0.36702 0.36704 0.40588 0.44642 0.47493
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 : 7.28797473642128E+01
hartree : 3.85048241724607E+01
xc : -3.03286344219182E+01
Ewald energy : -6.95068319280860E+01
psp_core : 4.10449940422951E+00
local_psp : -1.13487466379132E+02
non_local_psp : -1.43806084018813E+01
total_energy : -1.12214470190115E+02
total_energy_eV : -3.05351102298973E+03
band_energy : -1.16846003372210E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24814296E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24814296E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.76467629E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0851E+01 GPa]
- sigma(1 1)= 2.13247692E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.13247692E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.99023614E+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: 9, nkpt: 4, mband: 26, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2286, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, 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.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
ecut(hartree)= 25.000 => boxcut(ratio)= 2.08805
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.upf
- Si Generated using ONCVPSP code by D. R. Hamann
- 14.00000 4.00000 171031 znucl, zion, pspdat
12 -101130 2 -1 1510 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 2
pspatm : epsatm= 9.34293668
--- l ekb(1:nproj) -->
0 5.168965 0.829883
1 2.571282 0.578307
2 -2.427311 -0.488097
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/O.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/O.upf
- O Generated using ONCVPSP code by D. R. Hamann
- 8.00000 6.00000 171031 znucl, zion, pspdat
12 -101130 2 -1 936 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 1
pspatm : epsatm= 6.19432686
--- l ekb(1:nproj) -->
0 6.056735 0.824024
1 -4.717130 -1.149271
2 -1.331955
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t130o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 4540.125 4540.101
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -112.21447019015 -1.122E+02 2.254E-08 1.171E-08
ETOT 2 -112.21447019015 2.103E-12 2.515E-09 1.258E-08
ETOT 3 -112.21447019016 -8.214E-12 6.659E-10 2.449E-11
At SCF step 3 vres2 = 2.45E-11 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24826458E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24826459E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.76478106E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6421500, -8.0404397, 0.0000000, ]
- [ 4.6421500, 8.0404397, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.2132705, ]
lattice_lengths: [ 9.28430, 9.28430, 10.21327, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6241917E+02
convergence: {deltae: -8.214E-12, res2: 2.449E-11, residm: 6.659E-10, diffor: null, }
etotal : -1.12214470E+02
entropy : 0.00000000E+00
fermie : 7.27346674E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.24826458E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.24826459E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.76478106E-04, ]
pressure_GPa: -2.0851E+01
xred :
- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
cartesian_forces: # hartree/bohr
- [ -7.11272795E-04, 1.23196062E-03, 5.40518434E-24, ]
- [ -7.11272795E-04, -1.23196062E-03, -0.00000000E+00, ]
- [ 1.42254559E-03, 2.98472260E-19, -0.00000000E+00, ]
- [ -7.89136326E-03, 1.11550406E-03, -9.21686555E-03, ]
- [ 4.91173649E-03, 6.27636902E-03, -9.21686555E-03, ]
- [ 2.97962677E-03, -7.39187309E-03, -9.21686555E-03, ]
- [ 2.97962677E-03, 7.39187309E-03, 9.21686555E-03, ]
- [ -7.89136326E-03, -1.11550406E-03, 9.21686555E-03, ]
- [ 4.91173649E-03, -6.27636902E-03, 9.21686555E-03, ]
force_length_stats: {min: 1.42254559E-03, max: 1.21847681E-02, mean: 8.59736061E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40824371
2 2.00000 2.40824371
3 2.00000 2.40824371
4 2.00000 6.55539786
5 2.00000 6.55539786
6 2.00000 6.55539786
7 2.00000 6.55539786
8 2.00000 6.55539786
9 2.00000 6.55539786
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 69.370E-13; max= 66.595E-11
reduced coordinates (array xred) for 9 atoms
0.465000000000 -0.000000000000 0.000000000000
-0.000000000000 0.465000000000 0.666666666667
-0.465000000000 -0.465000000000 0.333333333333
0.415000000000 0.272000000000 0.120000000000
-0.143000000000 -0.415000000000 0.453333333333
-0.272000000000 0.143000000000 0.786666666667
0.143000000000 -0.272000000000 -0.120000000000
0.272000000000 0.415000000000 0.546666666667
-0.415000000000 -0.143000000000 0.213333333333
rms dE/dt= 5.6615E-02; max dE/dt= 9.4134E-02; dE/dt below (all hartree)
1 0.013207340126 -0.006603670063 -0.000000000000
2 -0.006603670063 0.013207340126 0.000000000000
3 -0.006603670063 -0.006603670063 0.000000000000
4 0.045602035450 0.027663749100 0.094134341500
5 0.027663749100 -0.073265784549 0.094134341500
6 -0.073265784549 0.045602035450 0.094134341500
7 0.045602035450 -0.073265784549 -0.094134341500
8 0.027663749100 0.045602035450 -0.094134341500
9 -0.073265784549 0.027663749100 -0.094134341500
cartesian coordinates (angstrom) at end:
1 1.14228180000000 -1.97849011415109 0.00000000000000
2 1.14228180000000 1.97849011415109 3.60308666666667
3 -2.28456360000000 0.00000000000000 1.80154333333333
4 1.68762924000000 -0.60843889531958 0.64855560000000
5 -1.37073816000000 -1.15731034634214 2.45009893333333
6 -0.31689108000000 1.76574924166173 4.25164226666667
7 -0.31689108000000 -1.76574924166173 -0.64855560000000
8 1.68762924000000 0.60843889531958 2.95453106666667
9 -1.37073816000000 1.15731034634214 1.15298773333333
cartesian forces (hartree/bohr) at end:
1 -0.00071127279454 0.00123196061820 0.00000000000000
2 -0.00071127279454 -0.00123196061820 -0.00000000000000
3 0.00142254558909 0.00000000000000 -0.00000000000000
4 -0.00789136326043 0.00111550406209 -0.00921686555188
5 0.00491173648601 0.00627636902302 -0.00921686555188
6 0.00297962677443 -0.00739187308511 -0.00921686555188
7 0.00297962677443 0.00739187308511 0.00921686555188
8 -0.00789136326043 -0.00111550406209 0.00921686555188
9 0.00491173648601 -0.00627636902302 0.00921686555188
frms,max,avg= 5.7634942E-03 9.2168656E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03657511458787 0.06334995675918 0.00000000000000
2 -0.03657511458787 -0.06334995675918 -0.00000000000000
3 0.07315022917575 0.00000000000000 -0.00000000000000
4 -0.40579018025074 0.05736152037198 -0.47395024284281
5 0.25257162396695 0.32274384451922 -0.47395024284281
6 0.15321855628379 -0.38010536489120 -0.47395024284281
7 0.15321855628379 0.38010536489120 0.47395024284281
8 -0.40579018025074 -0.05736152037198 0.47395024284281
9 0.25257162396695 -0.32274384451922 0.47395024284281
frms,max,avg= 2.9637076E-01 4.7395024E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
= 4.913040000000 4.913040000000 5.404630000000 angstroms
prteigrs : about to open file t130o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.00727 Average Vxc (hartree)= -0.33742
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 26, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.70743 -0.65178 -0.65178 -0.62812 -0.62674 -0.62674 -0.29598 -0.29598
-0.19354 -0.19078 -0.18500 -0.18500 -0.10005 -0.10004 -0.08998 -0.08377
-0.04849 -0.04849 -0.04491 -0.02856 -0.02856 -0.01733 -0.00211 -0.00211
0.22797 0.35176
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 : 7.28797228591947E+01
hartree : 3.85048070337499E+01
xc : -3.03286302429910E+01
Ewald energy : -6.95068319280860E+01
psp_core : 4.10449940422951E+00
local_psp : -1.13487439005463E+02
non_local_psp : -1.43805983107938E+01
total_energy : -1.12214470190159E+02
total_energy_eV : -3.05351102299096E+03
band_energy : -1.16846255148226E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.24826458E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.24826459E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.76478106E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0851E+01 GPa]
- sigma(1 1)= 2.13251271E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.13251271E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.99026697E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 4.00000000E+00
ecut 2.50000000E+01 Hartree
etotal1 -1.1221447019E+02
etotal2 -1.1221447019E+02
fcart1 -7.1129463071E-04 1.2319984396E-03 3.8548928561E-19
-7.1129463071E-04 -1.2319984396E-03 3.8549410577E-19
1.4225892614E-03 1.1628289279E-19 3.8549410577E-19
-7.8913164234E-03 1.1156876658E-03 -9.2168353041E-03
4.9118720730E-03 6.2762366591E-03 -9.2168353041E-03
2.9794443505E-03 -7.3919243249E-03 -9.2168353041E-03
2.9794443505E-03 7.3919243249E-03 9.2168353041E-03
-7.8913164234E-03 -1.1156876658E-03 9.2168353041E-03
4.9118720730E-03 -6.2762366591E-03 9.2168353041E-03
fcart2 -7.1127279454E-04 1.2319606182E-03 5.4051843365E-24
-7.1127279454E-04 -1.2319606182E-03 -0.0000000000E+00
1.4225455891E-03 2.9847226021E-19 -0.0000000000E+00
-7.8913632604E-03 1.1155040621E-03 -9.2168655519E-03
4.9117364860E-03 6.2763690230E-03 -9.2168655519E-03
2.9796267744E-03 -7.3918730851E-03 -9.2168655519E-03
2.9796267744E-03 7.3918730851E-03 9.2168655519E-03
-7.8913632604E-03 -1.1155040621E-03 9.2168655519E-03
4.9117364860E-03 -6.2763690230E-03 9.2168655519E-03
- fftalg 512
getwfk1 0
getwfk2 -1
istwfk 2 3 4 5
ixc -101130
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.85686002E+01
P mkmem 4
natom 9
nband1 32
nband2 26
ndtset 2
ngfft 45 45 48
nkpt 4
nstep 20
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
rmm_diis 1
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
strten1 7.2481429592E-04 7.2481429598E-04 6.7646762892E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 7.2482645849E-04 7.2482645855E-04 6.7647810569E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs 1.00000000E-08
typat 1 1 1 2 2 2 2 2 2
useylm1 0
useylm2 1
vloc_rcut 1.00000000E+02 Bohr
wfinit1 2
wfinit2 0
wtk 0.12500 0.37500 0.12500 0.37500
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 18.8 wall= 18.8
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Calculation completed.
.Delivered 5 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18.8 wall= 18.8
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