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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/v2_t83/t83.abi
- output file -> t83.abo
- root for input files -> t83i
- root for output files -> t83o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 10
mpw = 319 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 6.177 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.586 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 10
mpw = 319 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 6.177 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.586 Mbytes ; DEN or POT disk file : 0.124 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 6.6496000000E+00 6.6496000000E+00 6.6496000000E+00 Bohr
amu 5.86900000E+01
diemac 1.20000000E+01
ecut 2.00000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
ixc 11
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.65984000E+01
P mkmem 10
natom 1
nband 6
ndtset 2
ngfft 20 20 20
nkpt 10
nspden 2
nsppol 2
nstep 8
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
occopt 7
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-12 Hartree
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 28.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 319, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3248000 3.3248000 G(1)= -0.1503850 0.1503850 0.1503850
R(2)= 3.3248000 0.0000000 3.3248000 G(2)= 0.1503850 -0.1503850 0.1503850
R(3)= 3.3248000 3.3248000 0.0000000 G(3)= 0.1503850 0.1503850 -0.1503850
Unit cell volume ucvol= 7.3506640E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.11285
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
- 28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
pspatm : epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed
5.55418964E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 314.719 314.711
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -40.522490372381 -4.05E+01 7.76E-01 4.12E+03 0.048
ETOT 2 -41.010646018498 -4.88E-01 4.60E-03 2.14E+03 0.032
ETOT 3 -41.842458736431 -8.32E-01 2.13E-02 1.65E+02 0.048
ETOT 4 -41.853451345392 -1.10E-02 1.82E-04 1.51E+02 0.048
ETOT 5 -41.802821574724 5.06E-02 1.38E-04 2.37E+02 0.064
ETOT 6 -41.855293069744 -5.25E-02 2.08E-04 1.14E+02 0.110
ETOT 7 -41.875956642146 -2.07E-02 6.72E-05 6.81E+01 0.137
ETOT 8 -41.898138941811 -2.22E-02 1.62E-04 1.94E+01 0.233
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.03617799E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.03617799E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03617799E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 2.218E-02 exceeds toldfe= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3248000, 3.3248000, ]
- [ 3.3248000, 0.0000000, 3.3248000, ]
- [ 3.3248000, 3.3248000, 0.0000000, ]
lattice_lengths: [ 4.70198, 4.70198, 4.70198, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3506640E+01
convergence: {deltae: -2.218E-02, res2: 1.941E+01, residm: 1.622E-04, diffor: null, }
etotal : -4.18981389E+01
entropy : 0.00000000E+00
fermie : -2.16468726E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.03617799E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.03617799E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.03617799E-02, ]
pressure_GPa: -5.9906E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -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 4.344361 4.106844 8.451204 0.237517
---------------------------------------------------------------------
Sum: 4.344361 4.106844 8.451204 0.237517
Total magnetization (from the atomic spheres): 0.237517
Total magnetization (exact up - dn): 0.233335
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.388E-06; max= 16.224E-05
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.649600000000 6.649600000000 6.649600000000 bohr
= 3.518816766240 3.518816766240 3.518816766240 angstroms
prteigrs : about to open file t83o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.21647 Average Vxc (hartree)= -0.50498
Magnetization (Bohr magneton)= 2.33335289E-01
Total spin up = 5.11666764E+00 Total spin down = 4.88333236E+00
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.44541 -0.30799 -0.27643 -0.27196 -0.25040 -0.23753
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99855
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.44496 -0.30212 -0.27074 -0.26616 -0.24511 -0.23196
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.99997 0.98579
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 : 3.92196752961226E+01
hartree : 6.40257946012582E+00
xc : -1.56113379493706E+01
Ewald energy : -3.44747208412071E+01
psp_core : 7.55603794903492E+00
local_psp : -4.62187076469098E+00
non_local_psp : -4.03648425628077E+01
internal : -4.18944794127931E+01
'-kT*entropy' : -3.65952901840621E-03
total_energy : -4.18981389418115E+01
total_energy_eV : -1.14010634176525E+03
band_energy : -2.88715112368707E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.03617799E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.03617799E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03617799E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.9906E+02 GPa]
- sigma(1 1)= 5.99064145E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.99064145E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.99064145E+02 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: 1, nkpt: 10, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 319, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3248000 3.3248000 G(1)= -0.1503850 0.1503850 0.1503850
R(2)= 3.3248000 0.0000000 3.3248000 G(2)= 0.1503850 -0.1503850 0.1503850
R(3)= 3.3248000 3.3248000 0.0000000 G(3)= 0.1503850 0.1503850 -0.1503850
Unit cell volume ucvol= 7.3506640E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.11285
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t83o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 314.719 314.711
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -41.879552240163 -4.19E+01 3.46E-06 6.37E+01 0.390
ETOT 2 -41.865317287720 1.42E-02 1.46E-05 9.42E+01 0.455
ETOT 3 -41.908193966179 -4.29E-02 9.70E-04 9.89E-02 0.580
ETOT 4 -41.908451351247 -2.57E-04 3.04E-06 7.62E-02 0.631
ETOT 5 -41.908690500888 -2.39E-04 8.01E-06 1.35E-02 0.684
ETOT 6 -41.908547414359 1.43E-04 3.51E-06 5.79E-02 0.647
ETOT 7 -41.908697215911 -1.50E-04 8.42E-06 1.37E-04 0.686
ETOT 8 -41.908697519893 -3.04E-07 2.29E-08 4.79E-06 0.685
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.42340736E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.42340736E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.42340736E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 3.040E-07 exceeds toldfe= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3248000, 3.3248000, ]
- [ 3.3248000, 0.0000000, 3.3248000, ]
- [ 3.3248000, 3.3248000, 0.0000000, ]
lattice_lengths: [ 4.70198, 4.70198, 4.70198, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3506640E+01
convergence: {deltae: -3.040E-07, res2: 4.789E-06, residm: 2.294E-08, diffor: null, }
etotal : -4.19086975E+01
entropy : 0.00000000E+00
fermie : -1.98238882E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.42340736E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.42340736E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.42340736E-02, ]
pressure_GPa: -7.1299E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -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 4.525454 3.798070 8.323524 0.727385
---------------------------------------------------------------------
Sum: 4.525454 3.798070 8.323524 0.727385
Total magnetization (from the atomic spheres): 0.727385
Total magnetization (exact up - dn): 0.685442
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.963E-10; max= 22.939E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.649600000000 6.649600000000 6.649600000000 bohr
= 3.518816766240 3.518816766240 3.518816766240 angstroms
prteigrs : about to open file t83o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.19824 Average Vxc (hartree)= -0.51146
Magnetization (Bohr magneton)= 6.85441676E-01
Total spin up = 5.34272084E+00 Total spin down = 4.65727916E+00
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.45946 -0.31257 -0.27889 -0.27418 -0.25116 -0.23731
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.45955 -0.28371 -0.25041 -0.24502 -0.22452 -0.20936
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 0.99990 0.94215
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 : 3.81439401631975E+01
hartree : 5.98368909700126E+00
xc : -1.54701521988300E+01
Ewald energy : -3.44747208412071E+01
psp_core : 7.55603794903492E+00
local_psp : -4.47122335881043E+00
non_local_psp : -3.91742571196825E+01
internal : -4.19066863092963E+01
'-kT*entropy' : -2.01121059696773E-03
total_energy : -4.19086975198933E+01
total_energy_eV : -1.14039365528645E+03
band_energy : -2.84101315393522E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.42340736E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.42340736E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.42340736E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1299E+02 GPa]
- sigma(1 1)= 7.12990942E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.12990942E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.12990942E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6496000000E+00 6.6496000000E+00 6.6496000000E+00 Bohr
amu 5.86900000E+01
diemac 1.20000000E+01
ecut 2.00000000E+01 Hartree
etotal1 -4.1898138942E+01
etotal2 -4.1908697520E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
ixc 11
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.65984000E+01
P mkmem 10
natom 1
nband 6
ndtset 2
ngfft 20 20 20
nkpt 10
nspden 2
nsppol 2
nstep 8
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 0.999999 0.998552
1.000000 1.000000 1.000000 1.000000 0.851241 0.000000
1.000000 1.000000 1.000000 0.999997 0.975202 0.213489
1.000000 1.000000 1.000000 1.000000 0.994351 0.000000
1.000000 1.000000 1.000000 1.000000 0.999674 0.700165
1.000000 1.000000 1.000000 1.000000 0.883376 0.000000
1.000000 1.000000 0.999960 0.997139 0.594204 0.000000
1.000000 1.000000 1.000000 0.999711 0.737618 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.852147 0.852147
1.000000 1.000000 1.000000 1.000000 0.999974 0.985788
1.000000 1.000000 1.000000 1.000000 0.571561 0.000000
1.000000 1.000000 1.000000 0.999891 0.876784 0.067587
1.000000 1.000000 1.000000 1.000000 0.952094 0.000000
1.000000 1.000000 1.000000 1.000000 0.995698 0.400763
1.000000 1.000000 1.000000 1.000000 0.603475 0.000000
1.000000 1.000000 0.999157 0.977926 0.243475 0.000000
1.000000 1.000000 1.000000 0.996969 0.373928 0.000000
1.000000 1.000000 1.000000 1.000000 0.999998 0.999998
1.000000 1.000000 1.000000 1.000000 0.581229 0.581229
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999864 0.000000
1.000000 1.000000 1.000000 1.000000 0.999995 0.991903
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999364
1.000000 1.000000 1.000000 1.000000 0.999973 0.000000
1.000000 1.000000 1.000000 1.000000 0.998509 0.000000
1.000000 1.000000 1.000000 1.000000 0.999748 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999878 0.999878
1.000000 1.000000 1.000000 1.000000 0.999899 0.942153
1.000000 1.000000 1.000000 1.000000 0.237549 0.000000
1.000000 1.000000 1.000000 0.999228 0.642847 0.091972
1.000000 1.000000 1.000000 1.000000 0.817130 0.000000
1.000000 1.000000 1.000000 1.000000 0.983413 0.229920
1.000000 1.000000 1.000000 1.000000 0.263372 0.000000
1.000000 1.000000 0.999761 0.920217 0.043249 0.000000
1.000000 1.000000 1.000000 0.992809 0.091118 0.000000
1.000000 1.000000 1.000000 1.000000 0.999981 0.999981
1.000000 1.000000 1.000000 1.000000 0.282942 0.282942
occopt 7
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
strten1 2.0361779862E-02 2.0361779862E-02 2.0361779862E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.4234073639E-02 2.4234073639E-02 2.4234073639E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-12 Hartree
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 28.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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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 .
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.2
================================================================================
Calculation completed.
.Delivered 41 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 2.2
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