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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t97/t97.abi
- output file -> t97.abo
- root for input files -> t97i
- root for output files -> t97o
DATASET 1 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 2
mpw = 326 nfft = 5832 nkpt = 2
================================================================================
P This job should need less than 2.723 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 2
mpw = 326 nfft = 5832 nkpt = 2
================================================================================
P This job should need less than 2.825 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 2
mpw = 326 nfft = 5832 nkpt = 2
================================================================================
P This job should need less than 2.825 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 326 nfft = 5832 nkpt = 2
================================================================================
P This job should need less than 2.712 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.062 Mbytes ; DEN or POT disk file : 0.046 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 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu1 9.59400000E+01 1.59994000E+01
amu2 9.59400000E+01 2.20424500E+01
amu3 9.59400000E+01 2.56682800E+01
amu4 9.59400000E+01 2.80855000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
jdtset 1 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.20000000E+01
mixalch1 0.00000000E+00 1.00000000E+00
mixalch2 5.00000000E-01 5.00000000E-01
mixalch3 8.00000000E-01 2.00000000E-01
mixalch4 1.00000000E+00 0.00000000E+00
P mkmem 2
natom 2
nband1 7
nband2 7
nband3 7
nband4 6
ndtset 4
ngfft 18 18 18
nkpt 2
npsp 3
nstep 20
nsym 6
ntypalch 1
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.400000
0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
toldfe 1.00000000E-08 Hartree
typat 1 2
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 7.9376581288E-01 7.9376581288E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 1.5000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
ziontypat1 6.00000000E+00 6.00000000E+00
ziontypat2 6.00000000E+00 5.00000000E+00
ziontypat3 6.00000000E+00 4.40000000E+00
ziontypat4 6.00000000E+00 4.00000000E+00
znucl 42.00000 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.1600000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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/42mo.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994
- 42.00000 6.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg
pspatm : epsatm= 89.23647829
--- l ekb(1:nproj) -->
1 0.432305
2 -4.457359
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/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
1.08976801E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 326.000 326.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -22.177998568796 -2.218E+01 6.972E-02 2.009E+03
ETOT 2 -22.769476482119 -5.915E-01 1.227E-03 1.135E+03
ETOT 3 -24.642411962880 -1.873E+00 4.774E-02 2.056E+02
ETOT 4 -24.950818188595 -3.084E-01 2.320E-03 1.426E+01
ETOT 5 -24.971032797184 -2.021E-02 1.672E-04 4.267E-02
ETOT 6 -24.971095737511 -6.294E-05 6.750E-06 2.424E-02
ETOT 7 -24.971133177641 -3.744E-05 6.619E-07 7.764E-04
ETOT 8 -24.971134309790 -1.132E-06 3.783E-08 8.355E-05
ETOT 9 -24.971134440209 -1.304E-07 3.056E-09 2.611E-07
ETOT 10 -24.971134441273 -1.063E-09 1.274E-10 6.419E-09
ETOT 11 -24.971134441324 -5.162E-11 5.444E-12 8.866E-10
At SCF step 11, etot is converged :
for the second time, diff in etot= 5.162E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.14277832E-03 sigma(3 2)= -4.30604543E-03
sigma(2 2)= 3.14277832E-03 sigma(3 1)= -4.30604543E-03
sigma(3 3)= 3.14277832E-03 sigma(2 1)= -4.30604543E-03
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 6.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1600000E+02
convergence: {deltae: -5.162E-11, res2: 8.866E-10, residm: 5.444E-12, diffor: null, }
etotal : -2.49711344E+01
entropy : 0.00000000E+00
fermie : -9.19708554E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.14277832E-03, -4.30604543E-03, -4.30604543E-03, ]
- [ -4.30604543E-03, 3.14277832E-03, -4.30604543E-03, ]
- [ -4.30604543E-03, -4.30604543E-03, 3.14277832E-03, ]
pressure_GPa: -9.2464E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mo]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -7.57858911E-01, -7.57858911E-01, -7.57858911E-01, ]
- [ 7.57858911E-01, 7.57858911E-01, 7.57858911E-01, ]
force_length_stats: {min: 1.31265014E+00, max: 1.31265014E+00, mean: 1.31265014E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.87544138
2 2.00000 6.16807280
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.909E-14; max= 54.439E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.5472E+00; max dE/dt= 4.5483E+00; dE/dt below (all hartree)
1 4.548269779032 4.548269779032 4.548269779032
2 -4.546037151453 -4.546037151453 -4.546037151453
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.79376581288500 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 -0.75785891087374 -0.75785891087374 -0.75785891087374
2 0.75785891087374 0.75785891087374 0.75785891087374
frms,max,avg= 7.5785891E-01 7.5785891E-01 -1.861E-04 -1.861E-04 -1.861E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -38.97066880573998 -38.97066880573998 -38.97066880573998
2 38.97066880573998 38.97066880573998 38.97066880573998
frms,max,avg= 3.8970669E+01 3.8970669E+01 -9.567E-03 -9.567E-03 -9.567E-03 e/A
length scales= 6.000000000000 6.000000000000 6.000000000000 bohr
= 3.175063251540 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t97o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.09197 Average Vxc (hartree)= -0.41267
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 7, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.06241 -0.39591 -0.39591 -0.36618 -0.13017 -0.11984 -0.11984
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 : 1.70474456100063E+01
hartree : 5.89773159390516E+00
xc : -8.56921512142205E+00
Ewald energy : -1.82266888319255E+01
psp_core : 5.04522226003137E+00
local_psp : -1.89492819253794E+01
non_local_psp : -7.21634802654011E+00
total_energy : -2.49711344413242E+01
total_energy_eV : -6.79499124702541E+02
band_energy : -4.87303665978948E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.14277832E-03 sigma(3 2)= -4.30604543E-03
sigma(2 2)= 3.14277832E-03 sigma(3 1)= -4.30604543E-03
sigma(3 3)= 3.14277832E-03 sigma(2 1)= -4.30604543E-03
-Cartesian components of stress tensor (GPa) [Pressure= -9.2464E+01 GPa]
- sigma(1 1)= 9.24637149E+01 sigma(3 2)= -1.26688209E+02
- sigma(2 2)= 9.24637149E+01 sigma(3 1)= -1.26688209E+02
- sigma(3 3)= 9.24637149E+01 sigma(2 1)= -1.26688209E+02
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.1600000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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/42mo.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994
- 42.00000 6.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg
pspatm : epsatm= 89.23647829
--- l ekb(1:nproj) -->
1 0.432305
2 -4.457359
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/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
9.98163918E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 326.000 326.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -18.137984863992 -1.814E+01 2.642E-02 8.687E+02
ETOT 2 -18.987452571469 -8.495E-01 2.354E-04 2.942E+02
ETOT 3 -19.423965513316 -4.365E-01 1.113E-02 9.717E+00
ETOT 4 -19.438096680425 -1.413E-02 2.518E-04 9.958E-01
ETOT 5 -19.439372717393 -1.276E-03 5.976E-05 1.401E-01
ETOT 6 -19.439622125305 -2.494E-04 4.326E-06 3.890E-03
ETOT 7 -19.439628565570 -6.440E-06 2.148E-07 5.272E-04
ETOT 8 -19.439629427436 -8.619E-07 1.948E-08 6.762E-06
ETOT 9 -19.439629439061 -1.163E-08 5.086E-10 8.351E-09
ETOT 10 -19.439629439089 -2.769E-11 3.525E-11 3.549E-10
ETOT 11 -19.439629439090 -8.100E-13 2.103E-12 3.551E-11
At SCF step 11, etot is converged :
for the second time, diff in etot= 8.100E-13 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.09189591E-04 sigma(3 2)= -4.48342620E-03
sigma(2 2)= -6.09189591E-04 sigma(3 1)= -4.48342620E-03
sigma(3 3)= -6.09189591E-04 sigma(2 1)= -4.48342620E-03
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 6.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1600000E+02
convergence: {deltae: -8.100E-13, res2: 3.551E-11, residm: 2.103E-12, diffor: null, }
etotal : -1.94396294E+01
entropy : 0.00000000E+00
fermie : -5.41129543E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.09189591E-04, -4.48342620E-03, -4.48342620E-03, ]
- [ -4.48342620E-03, -6.09189591E-04, -4.48342620E-03, ]
- [ -4.48342620E-03, -4.48342620E-03, -6.09189591E-04, ]
pressure_GPa: 1.7923E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mo]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -6.98700718E-01, -6.98700718E-01, -6.98700718E-01, ]
- [ 6.98700718E-01, 6.98700718E-01, 6.98700718E-01, ]
force_length_stats: {min: 1.21018514E+00, max: 1.21018514E+00, mean: 1.21018514E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.95571240
2 2.00000 4.35916549
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.264E-14; max= 21.033E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.1922E+00; max dE/dt= 4.1922E+00; dE/dt below (all hartree)
1 4.192205266470 4.192205266470 4.192205266470
2 -4.192203351075 -4.192203351075 -4.192203351075
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.79376581288500 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 -0.69870071812874 -0.69870071812874 -0.69870071812874
2 0.69870071812874 0.69870071812874 0.69870071812874
frms,max,avg= 6.9870072E-01 6.9870072E-01 -1.596E-07 -1.596E-07 -1.596E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -35.92863248006862 -35.92863248006861 -35.92863248006861
2 35.92863248006862 35.92863248006861 35.92863248006861
frms,max,avg= 3.5928632E+01 3.5928632E+01 -8.208E-06 -8.208E-06 -8.208E-06 e/A
length scales= 6.000000000000 6.000000000000 6.000000000000 bohr
= 3.175063251540 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t97o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.05411 Average Vxc (hartree)= -0.42533
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 7, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.61259 -0.24642 -0.24642 -0.21537 -0.08755 -0.08755 -0.01941
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 : 1.29575786967846E+01
hartree : 2.67251174371744E+00
xc : -9.57399746674300E+00
Ewald energy : -1.54253488165617E+01
psp_core : 4.62112925160765E+00
local_psp : -7.59129395688653E+00
non_local_psp : -7.10020889100831E+00
total_energy : -1.94396294390898E+01
total_energy_eV : -5.28979218763229E+02
band_energy : -2.83826120228889E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.09189591E-04 sigma(3 2)= -4.48342620E-03
sigma(2 2)= -6.09189591E-04 sigma(3 1)= -4.48342620E-03
sigma(3 3)= -6.09189591E-04 sigma(2 1)= -4.48342620E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.7923E+01 GPa]
- sigma(1 1)= -1.79229736E+01 sigma(3 2)= -1.31906931E+02
- sigma(2 2)= -1.79229736E+01 sigma(3 1)= -1.31906931E+02
- sigma(3 3)= -1.79229736E+01 sigma(2 1)= -1.31906931E+02
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.04000000E+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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.1600000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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/42mo.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994
- 42.00000 6.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg
pspatm : epsatm= 89.23647829
--- l ekb(1:nproj) -->
1 0.432305
2 -4.457359
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/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
9.43270418E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 326.000 326.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -15.528906885046 -1.553E+01 3.361E-02 5.600E+02
ETOT 2 -15.918452555318 -3.895E-01 8.407E-04 2.407E+02
ETOT 3 -16.309382632900 -3.909E-01 9.106E-03 1.412E+01
ETOT 4 -16.329150487121 -1.977E-02 2.589E-04 5.329E-01
ETOT 5 -16.329666602755 -5.161E-04 2.444E-05 1.976E-02
ETOT 6 -16.329694422764 -2.782E-05 1.372E-06 6.330E-04
ETOT 7 -16.329695210672 -7.879E-07 4.373E-08 2.009E-05
ETOT 8 -16.329695234624 -2.395E-08 3.780E-09 8.368E-07
ETOT 9 -16.329695236067 -1.443E-09 1.349E-10 1.497E-08
ETOT 10 -16.329695236085 -1.726E-11 1.564E-11 3.176E-10
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.726E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.26673138E-03 sigma(3 2)= -4.78774156E-03
sigma(2 2)= -1.26673138E-03 sigma(3 1)= -4.78774156E-03
sigma(3 3)= -1.26673138E-03 sigma(2 1)= -4.78774156E-03
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 6.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1600000E+02
convergence: {deltae: -1.726E-11, res2: 3.176E-10, residm: 1.564E-11, diffor: null, }
etotal : -1.63296952E+01
entropy : 0.00000000E+00
fermie : -5.17309746E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.26673138E-03, -4.78774156E-03, -4.78774156E-03, ]
- [ -4.78774156E-03, -1.26673138E-03, -4.78774156E-03, ]
- [ -4.78774156E-03, -4.78774156E-03, -1.26673138E-03, ]
pressure_GPa: 3.7269E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mo]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -7.22652477E-01, -7.22652477E-01, -7.22652477E-01, ]
- [ 7.22652477E-01, 7.22652477E-01, 7.22652477E-01, ]
force_length_stats: {min: 1.25167081E+00, max: 1.25167081E+00, mean: 1.25167081E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.92391352
2 2.00000 3.45449992
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.257E-13; max= 15.641E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.3359E+00; max dE/dt= 4.3359E+00; dE/dt below (all hartree)
1 4.335915353879 4.335915353879 4.335915353879
2 -4.335914368874 -4.335914368874 -4.335914368874
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.79376581288500 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 -0.72265247689612 -0.72265247689612 -0.72265247689612
2 0.72265247689612 0.72265247689612 0.72265247689612
frms,max,avg= 7.2265248E-01 7.2265248E-01 -8.208E-08 -8.208E-08 -8.208E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -37.16028133296972 -37.16028133296972 -37.16028133296972
2 37.16028133296972 37.16028133296972 37.16028133296972
frms,max,avg= 3.7160281E+01 3.7160281E+01 -4.221E-06 -4.221E-06 -4.221E-06 e/A
length scales= 6.000000000000 6.000000000000 6.000000000000 bohr
= 3.175063251540 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t97o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.05173 Average Vxc (hartree)= -0.43128
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 7, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.38751 -0.20494 -0.20494 -0.14146 -0.08731 -0.08731 0.05063
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.16998434576245E+01
hartree : 1.78869623314576E+00
xc : -8.65783454323872E+00
Ewald energy : -1.39715286057015E+01
psp_core : 4.36699267448835E+00
local_psp : -3.08737189591908E+00
non_local_psp : -8.46849255648394E+00
total_energy : -1.63296952360846E+01
total_energy_eV : -4.44353605385911E+02
band_energy : -2.05198504604747E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.26673138E-03 sigma(3 2)= -4.78774156E-03
sigma(2 2)= -1.26673138E-03 sigma(3 1)= -4.78774156E-03
sigma(3 3)= -1.26673138E-03 sigma(2 1)= -4.78774156E-03
-Cartesian components of stress tensor (GPa) [Pressure= 3.7269E+01 GPa]
- sigma(1 1)= -3.72685177E+01 sigma(3 2)= -1.40860196E+02
- sigma(2 2)= -3.72685177E+01 sigma(3 1)= -1.40860196E+02
- sigma(3 3)= -3.72685177E+01 sigma(2 1)= -1.40860196E+02
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.1600000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- 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/42mo.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/42mo.pspnc
- Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994
- 42.00000 6.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg
pspatm : epsatm= 89.23647829
--- l ekb(1:nproj) -->
1 0.432305
2 -4.457359
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/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
9.06703481E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 326.000 326.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -12.634810251763 -1.263E+01 1.837E-02 5.587E+02
ETOT 2 -12.942103022740 -3.073E-01 9.853E-04 3.625E+02
ETOT 3 -13.503000825268 -5.609E-01 1.055E-02 1.749E+00
ETOT 4 -13.509563029326 -6.562E-03 1.734E-04 5.437E-01
ETOT 5 -13.510127324157 -5.643E-04 3.983E-06 5.456E-03
ETOT 6 -13.510139805547 -1.248E-05 3.154E-07 7.108E-04
ETOT 7 -13.510140579713 -7.742E-07 8.780E-09 5.454E-05
ETOT 8 -13.510140667698 -8.799E-08 2.213E-09 8.067E-06
ETOT 9 -13.510140678531 -1.083E-08 1.611E-10 2.709E-07
ETOT 10 -13.510140679039 -5.080E-10 8.439E-12 8.586E-09
ETOT 11 -13.510140679054 -1.527E-11 1.074E-13 4.553E-10
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.527E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.41622361E-03 sigma(3 2)= -5.02961235E-03
sigma(2 2)= -1.41622361E-03 sigma(3 1)= -5.02961235E-03
sigma(3 3)= -1.41622361E-03 sigma(2 1)= -5.02961235E-03
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 6.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1600000E+02
convergence: {deltae: -1.527E-11, res2: 4.553E-10, residm: 1.074E-13, diffor: null, }
etotal : -1.35101407E+01
entropy : 0.00000000E+00
fermie : -6.20164586E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.41622361E-03, -5.02961235E-03, -5.02961235E-03, ]
- [ -5.02961235E-03, -1.41622361E-03, -5.02961235E-03, ]
- [ -5.02961235E-03, -5.02961235E-03, -1.41622361E-03, ]
pressure_GPa: 4.1667E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mo]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -7.49323724E-01, -7.49323724E-01, -7.49323724E-01, ]
- [ 7.49323724E-01, 7.49323724E-01, 7.49323724E-01, ]
force_length_stats: {min: 1.29786676E+00, max: 1.29786676E+00, mean: 1.29786676E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.89121314
2 2.00000 2.78206363
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.319E-15; max= 10.743E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.4959E+00; max dE/dt= 4.4959E+00; dE/dt below (all hartree)
1 4.495942411363 4.495942411363 4.495942411363
2 -4.495942281345 -4.495942281345 -4.495942281345
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.79376581288500 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 -0.74932372439231 -0.74932372439231 -0.74932372439231
2 0.74932372439231 0.74932372439231 0.74932372439231
frms,max,avg= 7.4932372E-01 7.4932372E-01 -1.083E-08 -1.083E-08 -1.083E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 -38.53177190713445 -38.53177190713445 -38.53177190713445
2 38.53177190713445 38.53177190713445 38.53177190713445
frms,max,avg= 3.8531772E+01 3.8531772E+01 -5.572E-07 -5.572E-07 -5.572E-07 e/A
length scales= 6.000000000000 6.000000000000 6.000000000000 bohr
= 3.175063251540 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t97o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.06202 Average Vxc (hartree)= -0.42464
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.30623 -0.18034 -0.18034 -0.08473 -0.08473 -0.07583
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.14178623808800E+01
hartree : 1.45437750853541E+00
xc : -6.76022705593636E+00
Ewald energy : -1.30968917144441E+01
psp_core : 4.19770130138170E+00
local_psp : -1.00476871585134E+00
non_local_psp : -9.71819438361955E+00
total_energy : -1.35101406790542E+01
total_energy_eV : -3.67629624020346E+02
band_energy : -1.65835798648895E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.41622361E-03 sigma(3 2)= -5.02961235E-03
sigma(2 2)= -1.41622361E-03 sigma(3 1)= -5.02961235E-03
sigma(3 3)= -1.41622361E-03 sigma(2 1)= -5.02961235E-03
-Cartesian components of stress tensor (GPa) [Pressure= 4.1667E+01 GPa]
- sigma(1 1)= -4.16667302E+01 sigma(3 2)= -1.47976279E+02
- sigma(2 2)= -4.16667302E+01 sigma(3 1)= -1.47976279E+02
- sigma(3 3)= -4.16667302E+01 sigma(2 1)= -1.47976279E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu1 9.59400000E+01 1.59994000E+01
amu2 9.59400000E+01 2.20424500E+01
amu3 9.59400000E+01 2.56682800E+01
amu4 9.59400000E+01 2.80855000E+01
ecut 1.00000000E+01 Hartree
etotal1 -2.4971134441E+01
etotal2 -1.9439629439E+01
etotal3 -1.6329695236E+01
etotal4 -1.3510140679E+01
fcart1 -7.5785891087E-01 -7.5785891087E-01 -7.5785891087E-01
7.5785891087E-01 7.5785891087E-01 7.5785891087E-01
fcart2 -6.9870071813E-01 -6.9870071813E-01 -6.9870071813E-01
6.9870071813E-01 6.9870071813E-01 6.9870071813E-01
fcart3 -7.2265247690E-01 -7.2265247690E-01 -7.2265247690E-01
7.2265247690E-01 7.2265247690E-01 7.2265247690E-01
fcart4 -7.4932372439E-01 -7.4932372439E-01 -7.4932372439E-01
7.4932372439E-01 7.4932372439E-01 7.4932372439E-01
- fftalg 512
jdtset 1 2 3 4
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.20000000E+01
mixalch1 0.00000000E+00 1.00000000E+00
mixalch2 5.00000000E-01 5.00000000E-01
mixalch3 8.00000000E-01 2.00000000E-01
mixalch4 1.00000000E+00 0.00000000E+00
P mkmem 2
natom 2
nband1 7
nband2 7
nband3 7
nband4 6
ndtset 4
ngfft 18 18 18
nkpt 2
npsp 3
nstep 20
nsym 6
ntypalch 1
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.400000
0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
strten1 3.1427783210E-03 3.1427783210E-03 3.1427783210E-03
-4.3060454270E-03 -4.3060454270E-03 -4.3060454270E-03
strten2 -6.0918959149E-04 -6.0918959149E-04 -6.0918959149E-04
-4.4834261965E-03 -4.4834261965E-03 -4.4834261965E-03
strten3 -1.2667313842E-03 -1.2667313842E-03 -1.2667313842E-03
-4.7877415563E-03 -4.7877415563E-03 -4.7877415563E-03
strten4 -1.4162236122E-03 -1.4162236122E-03 -1.4162236122E-03
-5.0296123463E-03 -5.0296123463E-03 -5.0296123463E-03
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
toldfe 1.00000000E-08 Hartree
typat 1 2
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 7.9376581288E-01 7.9376581288E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 1.5000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
ziontypat1 6.00000000E+00 6.00000000E+00
ziontypat2 6.00000000E+00 5.00000000E+00
ziontypat3 6.00000000E+00 4.40000000E+00
ziontypat4 6.00000000E+00 4.00000000E+00
znucl 42.00000 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] 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= 2.8 wall= 2.9
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.8 wall= 2.9
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