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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t13/t13.abi
- output file -> t13.abo
- root for input files -> t13i
- root for output files -> t13o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.393 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 65 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.160 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 6
mpw = 65 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.270 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.062 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 65 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.120 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : space group R3 (#146); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 3 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 6
mpw = 65 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.270 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.062 Mbytes ; DEN or POT disk file : 0.015 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 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 2.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 2
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
iscf5 -2
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 -2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 -2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptopt5 0
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.72466966E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
kptrlen5 3.00000000E+01
P mkmem1 2
P mkmem2 1
P mkmem3 6
P mkmem4 1
P mkmem5 6
natom 2
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nbdbuf1 0
nbdbuf2 4
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
ndtset 5
ngfft 12 12 12
nkpt1 2
nkpt2 1
nkpt3 6
nkpt4 1
nkpt5 6
nspinor 2
nstep1 20
nstep2 20
nstep3 1
nstep4 1
nstep5 1
nsym1 12
nsym2 12
nsym3 12
nsym4 1
nsym5 3
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 166
spgroup2 166
spgroup3 166
spgroup4 1
spgroup5 146
symafm1 1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1
symafm4 1
symafm5 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel4 1 0 0 0 1 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 0 1 1 0 0 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-16
tolwfr3 1.00000000E-16
tolwfr4 1.00000000E-16
tolwfr5 1.00000000E-16
typat 1 1
wtk1 0.25000 0.75000
wtk2 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
wtk4 1.00000
wtk5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
znucl 83.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== 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: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, 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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
- 83.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 34.79471556
--- l ekb(1:nproj) -->
0 -0.901401 -0.217891 1.555038
1 -0.989901 1.571994
2 3.344673
spin-orbit 1 -0.053970 0.704109
spin-orbit 2 0.258197
pspatm: atomic psp has been read and splines computed
6.95894311E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.730690268626 -1.073E+01 5.672E-04 2.345E+00
ETOT 2 -10.742451743052 -1.176E-02 1.454E-06 1.769E-01
ETOT 3 -10.743264088558 -8.123E-04 7.194E-06 1.721E-03
ETOT 4 -10.743269453381 -5.365E-06 5.000E-08 2.095E-05
ETOT 5 -10.743269583890 -1.305E-07 3.166E-09 5.923E-07
ETOT 6 -10.743269590239 -6.349E-09 1.786E-10 8.925E-09
ETOT 7 -10.743269590415 -1.757E-10 1.063E-11 4.980E-10
ETOT 8 -10.743269590427 -1.208E-11 2.065E-13 6.631E-11
ETOT 9 -10.743269590428 -7.390E-13 2.678E-14 2.139E-12
ETOT 10 -10.743269590428 -1.066E-14 3.395E-16 7.980E-14
ETOT 11 -10.743269590428 3.553E-15 2.179E-17 8.945E-15
ETOT 12 -10.743269590428 0.000E+00 2.681E-19 1.701E-16
ETOT 13 -10.743269590428 7.105E-15 2.089E-20 2.891E-18
At SCF step 13 vres2 = 2.89E-18 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.12937927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.12937927E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03867893E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 7.105E-15, res2: 2.891E-18, residm: 2.089E-20, diffor: null, }
etotal : -1.07432696E+01
entropy : 0.00000000E+00
fermie : 4.00443542E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.12937927E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.12937927E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03867893E-03, ]
pressure_GPa: -2.0247E+01
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.02208974E-18, -1.41732153E-19, 3.51107581E-03, ]
- [ 1.02208974E-18, 1.41732153E-19, -3.51107581E-03, ]
force_length_stats: {min: 3.51107581E-03, max: 3.51107581E-03, mean: 3.51107581E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26954871
2 2.00000 1.26954871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 72.174E-22; max= 20.889E-21
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 2.6324E-02; max dE/dt= 2.6324E-02; dE/dt below (all hartree)
1 -0.026324317826 -0.026324317826 -0.026324317826
2 0.026324317826 0.026324317826 0.026324317826
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00351107580536
2 0.00000000000000 0.00000000000000 -0.00351107580536
frms,max,avg= 2.0271206E-03 3.5110758E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.18054676193590
2 0.00000000000000 0.00000000000000 -0.18054676193590
frms,max,avg= 1.0423872E-01 1.8054676E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t13o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
0.04004 0.04004
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.88795197187600E+00
hartree : 4.21719232177934E-01
xc : -2.62158344337705E+00
Ewald energy : -1.13058438878511E+01
psp_core : 1.44126513565306E+00
local_psp : -2.04075469981911E+00
non_local_psp : 4.73976100912352E-01
total_energy : -1.07432695904279E+01
total_energy_eV : -2.92339232736598E+02
band_energy : -1.25083906475874E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.12937927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.12937927E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03867893E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0247E+01 GPa]
- sigma(1 1)= 1.50911523E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.50911523E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.05589842E+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: 2, nkpt: 1, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t13o_DS1_WFK
================================================================================
prteigrs : about to open file t13o_DS2_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
1.83E-21 1.83E-21 1.84E-21 1.84E-21 1.84E-21 1.84E-21 1.78E-21 1.78E-21
2.11E-21 2.11E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.843E-21, diffor: 0.000E+00, }
etotal : -1.07432696E+01
entropy : 0.00000000E+00
fermie : 4.00443542E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26954871
2 2.00000 1.26954871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.365E-22; max= 18.432E-22
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t13o_DS2_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 6, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t13o_DS2_WFK
================================================================================
prteigrs : about to open file t13o_DS3_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
7.88E-22 7.88E-22 1.06E-21 1.06E-21 1.09E-21 1.09E-21 1.36E-21 1.36E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 2 ( 0.25000 -0.25000 0.25000), residuals and eigenvalues=
8.00E-22 8.00E-22 1.04E-21 1.04E-21 1.10E-21 1.10E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 3 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
8.18E-22 8.18E-22 1.02E-21 1.02E-21 1.11E-21 1.11E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 4 ( 0.25000 -0.25000 -0.25000), residuals and eigenvalues=
8.18E-22 8.18E-22 1.02E-21 1.02E-21 1.11E-21 1.11E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 5 ( -0.25000 0.25000 -0.25000), residuals and eigenvalues=
8.00E-22 8.00E-22 1.04E-21 1.04E-21 1.10E-21 1.10E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 6 ( -0.25000 -0.25000 0.25000), residuals and eigenvalues=
7.88E-22 7.88E-22 1.06E-21 1.06E-21 1.09E-21 1.09E-21 1.36E-21 1.36E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.110E-21, diffor: 0.000E+00, }
etotal : -1.07432696E+01
entropy : 0.00000000E+00
fermie : 4.00443542E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26954871
2 2.00000 1.26954871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.025E-23; max= 11.095E-22
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t13o_DS3_EIG
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 2, nband= 10, wtk= 1.00000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 3, nband= 10, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 4, nband= 10, wtk= 1.00000, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 5, nband= 10, wtk= 1.00000, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 6, nband= 10, wtk= 1.00000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t13o_DS2_WFK
================================================================================
prteigrs : about to open file t13o_DS4_EIG
Non-SCF case, kpt 1 ( -0.25000 -0.25000 0.25000), residuals and eigenvalues=
7.88E-22 7.88E-22 1.06E-21 1.06E-21 1.09E-21 1.09E-21 1.36E-21 1.36E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.088E-21, diffor: 0.000E+00, }
etotal : -1.07432696E+01
entropy : 0.00000000E+00
fermie : 4.00443542E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26954871
2 2.00000 1.26954871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.018E-23; max= 10.882E-22
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t13o_DS4_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 6, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t13o_DS2_WFK
================================================================================
prteigrs : about to open file t13o_DS5_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
7.88E-22 7.88E-22 1.06E-21 1.06E-21 1.09E-21 1.09E-21 1.36E-21 1.36E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 2 ( 0.25000 -0.25000 0.25000), residuals and eigenvalues=
8.08E-22 8.08E-22 1.05E-21 1.05E-21 1.11E-21 1.11E-21 1.37E-21 1.37E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 3 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
8.18E-22 8.18E-22 1.02E-21 1.02E-21 1.11E-21 1.11E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 4 ( 0.25000 -0.25000 -0.25000), residuals and eigenvalues=
8.18E-22 8.18E-22 1.02E-21 1.02E-21 1.11E-21 1.11E-21 1.35E-21 1.35E-21
1.38E-21 1.38E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 5 ( -0.25000 0.25000 -0.25000), residuals and eigenvalues=
8.08E-22 8.08E-22 1.05E-21 1.05E-21 1.11E-21 1.11E-21 1.37E-21 1.37E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
Non-SCF case, kpt 6 ( -0.25000 -0.25000 0.25000), residuals and eigenvalues=
7.88E-22 7.88E-22 1.06E-21 1.06E-21 1.09E-21 1.09E-21 1.36E-21 1.36E-21
1.39E-21 1.39E-21
-2.8727E-01 -2.8727E-01 -2.3665E-01 -2.3665E-01 -8.3204E-02 -8.3204E-02
-6.3456E-02 -6.3456E-02 -2.3535E-03 -2.3535E-03
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.110E-21, diffor: 0.000E+00, }
etotal : -1.07432696E+01
entropy : 0.00000000E+00
fermie : 4.00443542E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26954871
2 2.00000 1.26954871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.323E-23; max= 11.095E-22
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t13o_DS5_EIG
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 2, nband= 10, wtk= 1.00000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 3, nband= 10, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 4, nband= 10, wtk= 1.00000, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 5, nband= 10, wtk= 1.00000, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
kpt# 6, nband= 10, wtk= 1.00000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
-0.00235 -0.00235
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 2.00000000E+00 Hartree
etotal1 -1.0743269590E+01
fcart1 -1.0220897354E-18 -1.4173215340E-19 3.5110758054E-03
1.0220897354E-18 1.4173215340E-19 -3.5110758054E-03
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 2
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
iscf5 -2
jdtset 1 2 3 4 5
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 -2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt4 -2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 0
kptopt3 0
kptopt4 0
kptopt5 0
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.72466966E+01
kptrlen2 3.00000000E+01
kptrlen3 3.00000000E+01
kptrlen4 3.00000000E+01
kptrlen5 3.00000000E+01
P mkmem1 2
P mkmem2 1
P mkmem3 6
P mkmem4 1
P mkmem5 6
natom 2
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nbdbuf1 0
nbdbuf2 4
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
ndtset 5
ngfft 12 12 12
nkpt1 2
nkpt2 1
nkpt3 6
nkpt4 1
nkpt5 6
nspinor 2
nstep1 20
nstep2 20
nstep3 1
nstep4 1
nstep5 1
nsym1 12
nsym2 12
nsym3 12
nsym4 1
nsym5 3
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 166
spgroup2 166
spgroup3 166
spgroup4 1
spgroup5 146
strten1 5.1293792720E-04 5.1293792720E-04 1.0386789349E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1
symafm4 1
symafm5 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
symrel4 1 0 0 0 1 0 0 0 1
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 0 1 1 0 0 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-16
tolwfr3 1.00000000E-16
tolwfr4 1.00000000E-16
tolwfr5 1.00000000E-16
typat 1 1
wtk1 0.25000 0.75000
wtk2 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
wtk4 1.00000
wtk5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
znucl 83.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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= 0.8 wall= 0.9
================================================================================
Calculation completed.
.Delivered 30 WARNINGs and 25 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.8 wall= 0.9
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