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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 19h07 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tspin_3/tspin_3.abi
- output file -> tspin_3.abo
- root for input files -> tspin_3i
- root for output files -> tspin_3o
DATASET 1 : magnetic group, Shubnikov type IV
Fedorov space group Pm m m (# 47)
Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 873 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 11.796 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.133 Mbytes ; DEN or POT disk file : 0.266 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type IV
Fedorov space group Pm m m (# 47)
Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -3 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 868 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 7.564 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.121 Mbytes ; DEN or POT disk file : 0.266 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type IV
Fedorov space group Pm m m (# 47)
Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -3 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 868 nfft = 17280 nkpt = 4
================================================================================
P This job should need less than 7.564 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.121 Mbytes ; DEN or POT disk file : 0.266 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 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr
amu 5.58470000E+01
ecut 2.50000000E+01 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
iatsph2 1
iatsph3 2
iscf1 7
iscf2 -3
iscf3 -3
ixc -1012
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
1.25000000E-01 3.75000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kpt2 1.66666667E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
1.66666667E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 1.66666667E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
1.66666667E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt1 4 0 0 0 4 0 0 0 2
kptrlatt2 3 0 0 0 3 0 0 0 2
kptrlatt3 3 0 0 0 3 0 0 0 2
kptrlen 1.32000000E+01
P mkmem 4
natom 2
natsph2 1
natsph3 1
nband 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 24 24 30
nkpt 4
nspden 2
nsppol 2
nstep 70
nsym 16
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
prtdos1 1
prtdos2 3
prtdos3 3
ratsph1 2.00000000E+00 Bohr
ratsph2 2.40000000E+00 Bohr
ratsph3 2.40000000E+00 Bohr
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
tolwfr 1.00000000E-07
tsmear 1.00000000E-03 Hartree
typat 1 1
wtk1 0.25000 0.25000 0.25000 0.25000
wtk2 0.44444 0.22222 0.22222 0.11111
wtk3 0.44444 0.22222 0.22222 0.11111
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 873, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000
R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000
R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152
Unit cell volume ucvol= 1.4374800E+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= 24 24 30
ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719
- 26.00000 16.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 3.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 15.14527328
--- l ekb(1:nproj) -->
0 10.102794 1.450128
1 1.554943 -0.538064
2 -5.598275 -2.050812
pspatm: atomic psp has been read and splines computed
9.69297490E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 861.250 861.219
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 70, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -249.41550018738 -2.49E+02 2.58E-01 2.99E+02 0.500
ETOT 2 -249.07682487779 3.39E-01 5.78E-03 2.42E+03 0.997
ETOT 3 -248.33180756741 7.45E-01 6.50E-03 6.43E+03 1.545
ETOT 4 -249.72572741188 -1.39E+00 2.30E-03 2.39E+00 0.081
ETOT 5 -249.72590105738 -1.74E-04 3.43E-04 1.11E+01 0.026
ETOT 6 -249.72883113646 -2.93E-03 8.23E-05 8.01E-01 0.021
ETOT 7 -249.72955719606 -7.26E-04 5.69E-05 1.31E-01 0.015
ETOT 8 -249.72989288297 -3.36E-04 9.93E-05 2.85E-02 0.001
ETOT 9 -249.72992720068 -3.43E-05 1.72E-05 2.61E-03 0.004
ETOT 10 -249.72993162282 -4.42E-06 4.39E-05 1.43E-04 0.003
ETOT 11 -249.72993183564 -2.13E-07 1.06E-05 2.16E-05 0.001
ETOT 12 -249.72993184385 -8.21E-09 2.98E-05 3.76E-06 0.001
ETOT 13 -249.72993184595 -2.09E-09 7.20E-06 2.11E-06 0.001
ETOT 14 -249.72993184671 -7.66E-10 2.12E-05 2.35E-07 0.000
ETOT 15 -249.72993184675 -3.86E-11 5.02E-06 3.40E-08 0.000
ETOT 16 -249.72993184678 -2.70E-11 1.50E-05 3.11E-09 0.000
ETOT 17 -249.72993184678 -1.25E-12 3.50E-06 2.35E-10 0.000
ETOT 18 -249.72993184678 -3.24E-12 1.06E-05 5.21E-12 0.000
ETOT 19 -249.72993184678 5.12E-13 2.43E-06 1.09E-11 0.000
ETOT 20 -249.72993184678 -3.41E-13 7.46E-06 5.36E-12 0.000
ETOT 21 -249.72993184679 -1.73E-12 1.69E-06 5.48E-12 0.000
ETOT 22 -249.72993184679 8.81E-13 5.23E-06 1.18E-11 0.000
ETOT 23 -249.72993184679 -7.67E-13 1.18E-06 2.00E-11 0.000
ETOT 24 -249.72993184679 7.39E-13 3.66E-06 1.47E-11 0.000
ETOT 25 -249.72993184678 4.26E-13 8.16E-07 1.63E-11 0.000
ETOT 26 -249.72993184679 -3.47E-12 2.56E-06 5.68E-11 0.000
ETOT 27 -249.72993184679 -2.07E-12 5.66E-07 2.39E-11 0.000
ETOT 28 -249.72993184679 1.62E-12 1.78E-06 2.37E-11 0.000
ETOT 29 -249.72993184679 2.33E-12 3.92E-07 2.18E-11 0.000
ETOT 30 -249.72993184679 -1.11E-12 1.24E-06 7.79E-12 0.000
ETOT 31 -249.72993184679 0.00E+00 2.72E-07 2.19E-12 0.000
ETOT 32 -249.72993184679 -1.42E-13 8.63E-07 1.08E-12 0.000
ETOT 33 -249.72993184679 1.39E-12 1.92E-07 1.48E-12 0.000
ETOT 34 -249.72993184679 -3.15E-12 6.00E-07 3.23E-13 0.000
ETOT 35 -249.72993184679 2.47E-12 1.39E-07 2.74E-13 0.000
ETOT 36 -249.72993184679 1.42E-13 4.17E-07 1.59E-14 0.000
ETOT 37 -249.72993184679 8.81E-13 1.00E-07 3.24E-14 0.000
ETOT 38 -249.72993184679 -2.90E-12 9.88E-08 5.09E-15 0.000
At SCF step 38 max residual= 9.88E-08 < tolwfr= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19935079E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19935079E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.89323421E-02 sigma(2 1)= 8.98589338E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.3000000, -3.3000000, 0.0000000, ]
- [ 3.3000000, 3.3000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6000000, ]
lattice_lengths: [ 4.66690, 4.66690, 6.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.4374800E+02
convergence: {deltae: -2.899E-12, res2: 5.091E-15, residm: 9.879E-08, diffor: null, }
etotal : -2.49729932E+02
entropy : 0.00000000E+00
fermie : 5.24721312E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.19935079E-02, 8.98589338E-04, 0.00000000E+00, ]
- [ 8.98589338E-04, 2.19935079E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.89323421E-02, ]
pressure_GPa: -6.1705E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 7.748691 6.574578 14.323268 1.174113
2 2.00000 6.574871 7.748394 14.323265 -1.173524
---------------------------------------------------------------------
Sum: 14.323561 14.322972 28.646534 0.000589
Total magnetization (from the atomic spheres): 0.000589
Total magnetization (exact up - dn): 0.000378
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.608E-09; max= 98.795E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.000000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87314239417350 -0.87314239417350 1.74628478834700
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.600000000000 6.600000000000 6.600000000000 bohr
= 3.492569576694 3.492569576694 3.492569576694 angstroms
prteigrs : about to open file tspin_3o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.52472 Average Vxc (hartree)= -0.53709
Magnetization (Bohr magneton)= 3.78323213E-04
Total spin up = 1.60001892E+01 Total spin down = 1.59998108E+01
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-2.75605 -2.71223 -1.51270 -1.50656 -1.50210 -1.46161 -1.45611 -1.45482
0.25613 0.34137 0.38203 0.41369 0.41915 0.46181 0.48400 0.50628
0.52101 0.54006 0.56339 0.64501
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.97604 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-2.75603 -2.71222 -1.51268 -1.50654 -1.50208 -1.46160 -1.45610 -1.45480
0.25612 0.34137 0.38204 0.41370 0.41916 0.46182 0.48401 0.50629
0.52102 0.54007 0.56340 0.64501
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.97584 0.00000 0.00000 0.00000
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 : 1.11916963260483E+02
hartree : 6.09790314832607E+01
xc : -3.49149036284721E+01
Ewald energy : -1.73814893681453E+02
psp_core : 6.74303287608642E+00
local_psp : -2.07720160551829E+02
non_local_psp : -1.29187364402532E+01
internal : -2.49729666682177E+02
'-kT*entropy' : -2.65164612234237E-04
total_energy : -2.49729931846789E+02
total_energy_eV : -6.79549703681461E+03
band_energy : -2.19951136744479E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19935079E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19935079E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.89323421E-02 sigma(2 1)= 8.98589338E-04
-Cartesian components of stress tensor (GPa) [Pressure= -6.1705E+02 GPa]
- sigma(1 1)= 6.47071234E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.47071234E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.57008642E+02 sigma(2 1)= 2.64374066E+01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 868, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000
R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000
R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152
Unit cell volume ucvol= 1.4374800E+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= 24 24 30
ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949
--------------------------------------------------------------------------------
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 70, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
prteigrs : about to open file tspin_3o_DS2_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues=
1.21E-08 5.28E-08 1.58E-08 3.83E-08 1.81E-08 4.41E-08 5.08E-08 3.42E-08
9.18E-09 4.15E-08 3.56E-08 6.11E-08 6.10E-08 3.93E-08 8.01E-08 3.33E-08
6.89E-08 5.23E-08 3.43E-08 3.88E-07
-2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5066E+00 -1.5021E+00 -1.4612E+00
-1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8758E-01 4.1208E-01
4.2267E-01 4.6844E-01 4.8094E-01 5.0446E-01 5.2977E-01 5.3563E-01
5.6345E-01 6.7768E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues=
7.14E-08 9.12E-08 7.56E-08 3.97E-08 5.19E-08 5.11E-08 8.47E-08 4.42E-08
9.59E-09 5.47E-08 9.19E-08 3.30E-08 8.20E-08 4.12E-08 3.50E-08 5.02E-08
9.65E-08 4.84E-08 6.72E-08 5.41E-07
-2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5065E+00 -1.5021E+00 -1.4612E+00
-1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8759E-01 4.1209E-01
4.2268E-01 4.6846E-01 4.8095E-01 5.0447E-01 5.2978E-01 5.3564E-01
5.6346E-01 6.7769E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.3000000, -3.3000000, 0.0000000, ]
- [ 3.3000000, 3.3000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6000000, ]
lattice_lengths: [ 4.66690, 4.66690, 6.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.4374800E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.865E-08, diffor: 0.000E+00, }
etotal : -2.49729932E+02
entropy : 0.00000000E+00
fermie : 5.28952763E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.40000 8.420814 7.283212 15.704025 1.137602
2 2.40000 7.284778 8.419828 15.704607 -1.135050
---------------------------------------------------------------------
Sum: 15.705592 15.703040 31.408632 0.002552
Total magnetization (from the atomic spheres): 0.002552
Total magnetization (exact up - dn): 0.002512
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.684E-09; max= 98.655E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.000000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87314239417350 -0.87314239417350 1.74628478834700
length scales= 6.600000000000 6.600000000000 6.600000000000 bohr
= 3.492569576694 3.492569576694 3.492569576694 angstroms
prteigrs : about to open file tspin_3o_DS2_EIG
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-2.75544 -2.71172 -1.51144 -1.50655 -1.50208 -1.46121 -1.45542 -1.45468
0.27576 0.35525 0.38758 0.41208 0.42267 0.46844 0.48094 0.50446
0.52977 0.53563 0.56345 0.67768
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.30657 0.00126 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-2.75543 -2.71171 -1.51142 -1.50653 -1.50207 -1.46120 -1.45540 -1.45467
0.27576 0.35525 0.38759 0.41209 0.42268 0.46846 0.48095 0.50447
0.52978 0.53564 0.56346 0.67769
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.30437 0.00124 0.00000 0.00000
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 : 1.11796601888868E+02
hartree : 6.09790314832607E+01
xc : -3.49149036284721E+01
Ewald energy : -1.73814893681453E+02
psp_core : 6.74303287608642E+00
local_psp : -2.07720160551829E+02
non_local_psp : -1.28707158401264E+01
internal : -2.49802007453665E+02
'-kT*entropy' : -1.29679381533042E-03
total_energy : -2.49803304247480E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.19939138795097E+01
Ewald energy : -1.73814893681453E+02
psp_core : 6.74303287608642E+00
xc_dc : -6.06626921975489E+01
internal : -2.49728466882425E+02
'-kT*entropy' : -1.29679381533042E-03
total_energy_dc : -2.49729763676241E+02
...
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 868, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000
R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000
R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152
Unit cell volume ucvol= 1.4374800E+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= 24 24 30
ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949
--------------------------------------------------------------------------------
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 70, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
prteigrs : about to open file tspin_3o_DS3_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues=
1.21E-08 5.28E-08 1.58E-08 3.83E-08 1.81E-08 4.41E-08 5.08E-08 3.42E-08
9.18E-09 4.15E-08 3.56E-08 6.11E-08 6.10E-08 3.93E-08 8.01E-08 3.33E-08
6.89E-08 5.23E-08 3.43E-08 3.88E-07
-2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5066E+00 -1.5021E+00 -1.4612E+00
-1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8758E-01 4.1208E-01
4.2267E-01 4.6844E-01 4.8094E-01 5.0446E-01 5.2977E-01 5.3563E-01
5.6345E-01 6.7768E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues=
7.14E-08 9.12E-08 7.56E-08 3.97E-08 5.19E-08 5.11E-08 8.47E-08 4.42E-08
9.59E-09 5.47E-08 9.19E-08 3.30E-08 8.20E-08 4.12E-08 3.50E-08 5.02E-08
9.65E-08 4.84E-08 6.72E-08 5.41E-07
-2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5065E+00 -1.5021E+00 -1.4612E+00
-1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8759E-01 4.1209E-01
4.2268E-01 4.6846E-01 4.8095E-01 5.0447E-01 5.2978E-01 5.3564E-01
5.6346E-01 6.7769E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.3000000, -3.3000000, 0.0000000, ]
- [ 3.3000000, 3.3000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6000000, ]
lattice_lengths: [ 4.66690, 4.66690, 6.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.4374800E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.865E-08, diffor: 0.000E+00, }
etotal : -2.49729932E+02
entropy : 0.00000000E+00
fermie : 5.28952763E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.40000 8.420814 7.283212 15.704025 1.137602
2 2.40000 7.284778 8.419828 15.704607 -1.135050
---------------------------------------------------------------------
Sum: 15.705592 15.703040 31.408632 0.002552
Total magnetization (from the atomic spheres): 0.002552
Total magnetization (exact up - dn): 0.002512
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.684E-09; max= 98.655E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.000000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87314239417350 -0.87314239417350 1.74628478834700
length scales= 6.600000000000 6.600000000000 6.600000000000 bohr
= 3.492569576694 3.492569576694 3.492569576694 angstroms
prteigrs : about to open file tspin_3o_DS3_EIG
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-2.75544 -2.71172 -1.51144 -1.50655 -1.50208 -1.46121 -1.45542 -1.45468
0.27576 0.35525 0.38758 0.41208 0.42267 0.46844 0.48094 0.50446
0.52977 0.53563 0.56345 0.67768
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.30657 0.00126 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord)
-2.75543 -2.71171 -1.51142 -1.50653 -1.50207 -1.46120 -1.45540 -1.45467
0.27576 0.35525 0.38759 0.41209 0.42268 0.46846 0.48095 0.50447
0.52978 0.53564 0.56346 0.67769
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.30437 0.00124 0.00000 0.00000
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 : 1.11796601888868E+02
hartree : 6.09790314832607E+01
xc : -3.49149036284721E+01
Ewald energy : -1.73814893681453E+02
psp_core : 6.74303287608642E+00
local_psp : -2.07720160551829E+02
non_local_psp : -1.28707158401264E+01
internal : -2.49802007453665E+02
'-kT*entropy' : -1.29679381533042E-03
total_energy : -2.49803304247480E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.19939138795097E+01
Ewald energy : -1.73814893681453E+02
psp_core : 6.74303287608642E+00
xc_dc : -6.06626921975489E+01
internal : -2.49728466882425E+02
'-kT*entropy' : -1.29679381533042E-03
total_energy_dc : -2.49729763676241E+02
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr
amu 5.58470000E+01
ecut 2.50000000E+01 Hartree
etotal1 -2.4972993185E+02
etotal2 -2.4972993185E+02
etotal3 -2.4972993185E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
iatsph2 1
iatsph3 2
iscf1 7
iscf2 -3
iscf3 -3
ixc -1012
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
1.25000000E-01 3.75000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kpt2 1.66666667E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
1.66666667E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 1.66666667E-01 1.66666667E-01 2.50000000E-01
5.00000000E-01 1.66666667E-01 2.50000000E-01
1.66666667E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt1 4 0 0 0 4 0 0 0 2
kptrlatt2 3 0 0 0 3 0 0 0 2
kptrlatt3 3 0 0 0 3 0 0 0 2
kptrlen 1.32000000E+01
P mkmem 4
natom 2
natsph2 1
natsph3 1
nband 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 24 24 30
nkpt 4
nspden 2
nsppol 2
nstep 70
nsym 16
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.976044 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000013 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999999 0.066229 0.000002 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.958470 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.975838 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000012 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999999 0.065568 0.000002 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.957824 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.306566 0.001258
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.002296 0.000001
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.553267 0.453647 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.761580 0.000003 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.304375 0.001243
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.002267 0.000001
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.549759 0.451121 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.759930 0.000003 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.306566 0.001258
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.002296 0.000001
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.553267 0.453647 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.761580 0.000003 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.304375 0.001243
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.002267 0.000001
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.549759 0.451121 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.759930 0.000003 0.000000 0.000000
0.000000 0.000000
occopt 3
prtdos1 1
prtdos2 3
prtdos3 3
ratsph1 2.00000000E+00 Bohr
ratsph2 2.40000000E+00 Bohr
ratsph3 2.40000000E+00 Bohr
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
strten1 2.1993507930E-02 2.1993507930E-02 1.8932342133E-02
0.0000000000E+00 0.0000000000E+00 8.9858933824E-04
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
tolwfr 1.00000000E-07
tsmear 1.00000000E-03 Hartree
typat 1 1
wtk1 0.25000 0.25000 0.25000 0.25000
wtk2 0.44444 0.22222 0.22222 0.11111
wtk3 0.44444 0.22222 0.22222 0.11111
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 14.6 wall= 14.7
================================================================================
Calculation completed.
.Delivered 30 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.6 wall= 14.7
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