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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 19h30 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t63_MPI4/t63.abi
- output file -> t63_MPI4.abo
- root for input files -> t63_MPI4i
- root for output files -> t63_MPI4o
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 = 18
lnmax = 6 mgfft = 50 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 4
mpw = 1357 nfft = 115200 nkpt = 4
================================================================================
P This job should need less than 44.288 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.652 Mbytes ; DEN or POT disk file : 0.881 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 = 50 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 4
mpw = 1360 nfft = 57600 nkpt = 4
================================================================================
P This job should need less than 27.238 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.315 Mbytes ; DEN or POT disk file : 0.441 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 --------
- iomode 1
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 8
bandpp2 16
densfor_pred 6
diemac 4.00000000E+00
ecut 2.80000000E+01 Hartree
- fftalg1 512
- fftalg2 401
getwfk1 0
getwfk2 -1
istwfk 2 1 1 1
ixc -1012
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
nband 32
nbdbuf 8
ndtset 2
ngfft 48 48 50
nkpt 4
- npband1 4
- npband2 2
- npfft1 1
- npfft2 2
nsym 6
ntypat 2
occ 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
ortalg -2
paral_kgb 1
rmm_diis1 1
rmm_diis2 -3
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
tolvrs1 1.00000000E-06
tolvrs2 1.00000000E-10
tolwfr_diago 1.00000000E-30
typat 1 1 1 2 2 2 2 2 2
use_gemm_nonlop 1
useylm 1
wfoptalg 114
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: 4, 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: 1357, }
cutoff_energies: {ecut: 28.0, 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: 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= 48 48 50
ecut(hartree)= 28.000 => boxcut(ratio)= 2.05523
--- 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_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
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_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
2.76785577E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1351.500 1351.480
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -111.78102849677 -1.118E+02 3.230E-06 9.897E+02
ETOT 2 -111.62237525021 1.587E-01 1.071E-09 1.110E+03
ETOT 3 -112.25234622872 -6.300E-01 7.342E-07 5.831E+00
ETOT 4 -112.25464143941 -2.295E-03 4.728E-09 6.043E-02
ETOT 5 -112.25465906502 -1.763E-05 4.474E-08 1.212E-03
ETOT 6 -112.25465941344 -3.484E-07 1.220E-09 1.614E-04
ETOT 7 -112.25465948796 -7.453E-08 1.211E-10 7.448E-06
ETOT 8 -112.25465949229 -4.332E-09 3.263E-11 5.415E-07
At SCF step 8 vres2 = 5.42E-07 < tolvrs= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.56938066E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.56938066E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14730078E-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: -4.332E-09, res2: 5.415E-07, residm: 3.263E-11, diffor: null, }
etotal : -1.12254659E+02
entropy : 0.00000000E+00
fermie : 4.37455755E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.56938066E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.56938066E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.14730078E-04, ]
pressure_GPa: -1.5972E+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
- [ -5.89016460E-04, 1.02020644E-03, -1.92747053E-19, ]
- [ -5.89016460E-04, -1.02020644E-03, -1.92747053E-19, ]
- [ 1.17803292E-03, -1.40175335E-20, -1.92747053E-19, ]
- [ -3.52529905E-03, -4.88240357E-03, -4.53846421E-03, ]
- [ -2.46563600E-03, 5.49420032E-03, -4.53846421E-03, ]
- [ 5.99093505E-03, -6.11796745E-04, -4.53846421E-03, ]
- [ 5.99093505E-03, 6.11796745E-04, 4.53846421E-03, ]
- [ -3.52529905E-03, 4.88240357E-03, 4.53846421E-03, ]
- [ -2.46563600E-03, -5.49420032E-03, 4.53846421E-03, ]
force_length_stats: {min: 1.17803292E-03, max: 7.54077287E-03, mean: 5.41985955E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43299101
2 2.00000 2.43280553
3 2.00000 2.43280553
4 2.00000 6.51711846
5 2.00000 6.51299154
6 2.00000 6.51282417
7 2.00000 6.51711846
8 2.00000 6.51299154
9 2.00000 6.51282417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.081E-13; max= 32.635E-12
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= 3.4430E-02; max dE/dt= 5.5622E-02; dE/dt below (all hartree)
1 0.010937211140 -0.005468605570 0.000000000000
2 -0.005468605570 0.010937211140 0.000000000000
3 -0.005468605570 -0.005468605570 0.000000000000
4 -0.022891704532 0.055621638769 0.046352562852
5 0.055621638769 -0.032729934237 0.046352562852
6 -0.032729934237 -0.022891704532 0.046352562852
7 -0.022891704532 -0.032729934237 -0.046352562852
8 0.055621638769 -0.022891704532 -0.046352562852
9 -0.032729934237 0.055621638769 -0.046352562852
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 -0.00058901646036 0.00102020643585 -0.00000000000000
2 -0.00058901646036 -0.00102020643585 -0.00000000000000
3 0.00117803292072 -0.00000000000000 -0.00000000000000
4 -0.00352529904843 -0.00488240357371 -0.00453846420962
5 -0.00246563600212 0.00549420031875 -0.00453846420962
6 0.00599093505055 -0.00061179674504 -0.00453846420962
7 0.00599093505055 0.00061179674504 0.00453846420962
8 -0.00352529904843 0.00488240357371 0.00453846420962
9 -0.00246563600212 -0.00549420031875 0.00453846420962
frms,max,avg= 3.5763773E-03 5.9909351E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03028844164599 0.05246111981320 -0.00000000000000
2 -0.03028844164599 -0.05246111981320 -0.00000000000000
3 0.06057688329197 -0.00000000000000 -0.00000000000000
4 -0.18127815044004 -0.25106326509718 -0.23337719338261
5 -0.12678809031009 0.28252311598153 -0.23337719338261
6 0.30806624075013 -0.03145985088435 -0.23337719338261
7 0.30806624075013 0.03145985088435 0.23337719338261
8 -0.18127815044004 0.25106326509718 0.23337719338261
9 -0.12678809031009 -0.28252311598153 0.23337719338261
frms,max,avg= 1.8390470E-01 3.0806624E-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 t63_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.00437 Average Vxc (hartree)= -0.35836
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.69980 -0.64193 -0.64193 -0.61703 -0.61551 -0.61551 -0.30077 -0.30077
-0.19826 -0.19578 -0.18998 -0.18998 -0.10500 -0.10500 -0.09458 -0.08779
-0.05204 -0.05204 -0.04860 -0.03180 -0.03180 -0.02009 -0.00567 -0.00567
0.21780 0.33861 0.33861 0.35339 0.35339 0.39135 0.42837 0.44360
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 : 7.31819000261898E+01
hartree : 3.82338065298890E+01
xc : -2.99367094838653E+01
Ewald energy : -6.95068319280860E+01
psp_core : 3.63035963484735E+00
local_psp : -1.12744184587389E+02
non_local_psp : -1.51129996838790E+01
total_energy : -1.12254659492293E+02
total_energy_eV : -3.05460462951839E+03
band_energy : -1.17143796117201E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.56938066E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.56938066E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14730078E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5972E+01 GPa]
- sigma(1 1)= 1.63856809E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.63856809E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51438792E+01 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: 9, nkpt: 4, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1360, }
cutoff_energies: {ecut: 28.0, 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: 1, }
...
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= 48 48 50
ecut(hartree)= 28.000 => boxcut(ratio)= 2.05523
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t63_MPI4o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1359.375 1359.355
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -112.25465949210 -1.123E+02 1.307E-12 8.583E-07
ETOT 2 -112.25465949196 1.360E-10 9.293E-14 1.065E-06
ETOT 3 -112.25465949255 -5.831E-10 1.274E-12 1.069E-09
ETOT 4 -112.25465949255 -3.780E-12 2.857E-14 1.137E-09
ETOT 5 -112.25465949255 -5.258E-13 4.510E-15 3.953E-10
ETOT 6 -112.25465949255 -2.842E-13 2.774E-15 8.436E-13
At SCF step 6 vres2 = 8.44E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.57013063E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.57013063E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14806048E-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: -2.842E-13, res2: 8.436E-13, residm: 2.774E-15, diffor: null, }
etotal : -1.12254659E+02
entropy : 0.00000000E+00
fermie : 4.37850980E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.57013063E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.57013063E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.14806048E-04, ]
pressure_GPa: -1.5974E+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
- [ -5.89031211E-04, 1.02023198E-03, -1.68730764E-27, ]
- [ -5.89031211E-04, -1.02023198E-03, 1.68730764E-27, ]
- [ 1.17806242E-03, -1.13351378E-19, -1.68730764E-27, ]
- [ -3.52520435E-03, -4.88121492E-03, -4.53886730E-03, ]
- [ -2.46465395E-03, 5.49352398E-03, -4.53886730E-03, ]
- [ 5.98985830E-03, -6.12309061E-04, -4.53886730E-03, ]
- [ 5.98985830E-03, 6.12309061E-04, 4.53886730E-03, ]
- [ -3.52520435E-03, 4.88121492E-03, 4.53886730E-03, ]
- [ -2.46465395E-03, -5.49352398E-03, 4.53886730E-03, ]
force_length_stats: {min: 1.17806242E-03, max: 7.54020167E-03, mean: 5.41948859E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43299731
2 2.00000 2.43281184
3 2.00000 2.43281184
4 2.00000 6.51711264
5 2.00000 6.51298571
6 2.00000 6.51281834
7 2.00000 6.51711264
8 2.00000 6.51298571
9 2.00000 6.51281834
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.003E-17; max= 27.737E-16
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= 3.4428E-02; max dE/dt= 5.5612E-02; dE/dt below (all hartree)
1 0.010937485036 -0.005468742518 0.000000000000
2 -0.005468742518 0.010937485036 -0.000000000000
3 -0.005468742518 -0.005468742518 0.000000000000
4 -0.022882586834 0.055611641860 0.046356679742
5 0.055611641860 -0.032729055026 0.046356679742
6 -0.032729055026 -0.022882586834 0.046356679742
7 -0.022882586834 -0.032729055026 -0.046356679742
8 0.055611641860 -0.022882586834 -0.046356679742
9 -0.032729055026 0.055611641860 -0.046356679742
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 -0.00058903121087 0.00102023198448 -0.00000000000000
2 -0.00058903121087 -0.00102023198448 0.00000000000000
3 0.00117806242174 -0.00000000000000 -0.00000000000000
4 -0.00352520434979 -0.00488121491943 -0.00453886730176
5 -0.00246465394664 0.00549352398018 -0.00453886730176
6 0.00598985829643 -0.00061230906075 -0.00453886730176
7 0.00598985829643 0.00061230906075 0.00453886730176
8 -0.00352520434979 0.00488121491943 0.00453886730176
9 -0.00246465394664 -0.00549352398018 0.00453886730176
frms,max,avg= 3.5761108E-03 5.9898583E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03028920014767 0.05246243357666 -0.00000000000000
2 -0.03028920014767 -0.05246243357666 0.00000000000000
3 0.06057840029534 -0.00000000000000 -0.00000000000000
4 -0.18127328084036 -0.25100214204176 -0.23339792121233
5 -0.12673759099118 0.28248833725679 -0.23339792121233
6 0.30801087183155 -0.03148619521503 -0.23339792121233
7 0.30801087183155 0.03148619521503 0.23339792121233
8 -0.18127328084036 0.25100214204176 0.23339792121233
9 -0.12673759099118 -0.28248833725679 0.23339792121233
frms,max,avg= 1.8389099E-01 3.0801087E-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 t63_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.00438 Average Vxc (hartree)= -0.35836
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.69980 -0.64192 -0.64192 -0.61702 -0.61550 -0.61550 -0.30077 -0.30077
-0.19826 -0.19578 -0.18998 -0.18998 -0.10500 -0.10500 -0.09457 -0.08779
-0.05204 -0.05204 -0.04860 -0.03179 -0.03179 -0.02009 -0.00566 -0.00566
0.21781 0.33861 0.33861 0.35339 0.35339 0.39135 0.42838 0.44360
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 : 7.31817637174413E+01
hartree : 3.82336896539541E+01
xc : -2.99366823243105E+01
Ewald energy : -6.95068319280860E+01
psp_core : 3.63035963484735E+00
local_psp : -1.12744001840880E+02
non_local_psp : -1.51129564055171E+01
total_energy : -1.12254659492550E+02
total_energy_eV : -3.05460462952538E+03
band_energy : -1.17142174298383E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.57013063E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.57013063E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.14806048E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5974E+01 GPa]
- sigma(1 1)= 1.63878873E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.63878874E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51461143E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bandpp1 8
bandpp2 16
densfor_pred 6
diemac 4.00000000E+00
ecut 2.80000000E+01 Hartree
etotal1 -1.1225465949E+02
etotal2 -1.1225465949E+02
fcart1 -5.8901646036E-04 1.0202064358E-03 -1.9274705289E-19
-5.8901646036E-04 -1.0202064358E-03 -1.9274705289E-19
1.1780329207E-03 -1.4017533472E-20 -1.9274705289E-19
-3.5252990484E-03 -4.8824035737E-03 -4.5384642096E-03
-2.4656360021E-03 5.4942003188E-03 -4.5384642096E-03
5.9909350506E-03 -6.1179674504E-04 -4.5384642096E-03
5.9909350506E-03 6.1179674504E-04 4.5384642096E-03
-3.5252990484E-03 4.8824035737E-03 4.5384642096E-03
-2.4656360021E-03 -5.4942003188E-03 4.5384642096E-03
fcart2 -5.8903121087E-04 1.0202319845E-03 -1.6873076400E-27
-5.8903121087E-04 -1.0202319845E-03 1.6873076400E-27
1.1780624217E-03 -1.1335137839E-19 -1.6873076400E-27
-3.5252043498E-03 -4.8812149194E-03 -4.5388673018E-03
-2.4646539466E-03 5.4935239802E-03 -4.5388673018E-03
5.9898582964E-03 -6.1230906075E-04 -4.5388673018E-03
5.9898582964E-03 6.1230906075E-04 4.5388673018E-03
-3.5252043498E-03 4.8812149194E-03 4.5388673018E-03
-2.4646539466E-03 -5.4935239802E-03 4.5388673018E-03
- fftalg1 512
- fftalg2 401
getwfk1 0
getwfk2 -1
istwfk 2 1 1 1
ixc -1012
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
nband 32
nbdbuf 8
ndtset 2
ngfft 48 48 50
nkpt 4
- npband1 4
- npband2 2
- npfft1 1
- npfft2 2
nsym 6
ntypat 2
occ 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
ortalg -2
paral_kgb 1
rmm_diis1 1
rmm_diis2 -3
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 5.5693806584E-04 5.5693806589E-04 5.1473007849E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.5701306319E-04 5.5701306324E-04 5.1480604757E-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
tolvrs1 1.00000000E-06
tolvrs2 1.00000000E-10
tolwfr_diago 1.00000000E-30
typat 1 1 1 2 2 2 2 2 2
use_gemm_nonlop 1
useylm 1
wfoptalg 114
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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [3] 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
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] 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
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 18.5 wall= 24.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 68.6 wall= 98.5
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