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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 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t63/t63.abi
- output file -> t63.abo
- root for input files -> t63i
- root for output files -> t63o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Fe-paw-abinit.xml
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 14
mpw = 91 nfft = 1728 nkpt = 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 5.942 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.546 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 14
mpw = 91 nfft = 1728 nkpt = 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 5.942 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.546 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01 5.58470000E+01
ecut 8.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
ixc 11
jdtset 1 2
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.81631461E+01
P mkmem 14
natom 1
nband 14
ndtset 2
ngfft 12 12 12
ngfftdg 15 15 15
nkpt 14
nspden 2
nsppol 2
nsym 48
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-10 Hartree
tsmear 8.00000000E-03 Hartree
typat1 1
typat2 2
useylm 1
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
0.03704 0.02778
znucl 26.00000 26.00000
================================================================================
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: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 91, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 8.000 => boxcut(ratio)= 2.00790
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10590
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.num.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.num.paw
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 26.00000 16.00000 20070813 znucl, zion, pspdat
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02984247
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
Shapefunction is NUMERIC type: directly read from atomic data file
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for shape functions is grid 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Fe-paw-abinit.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Fe-paw-abinit.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Fe-paw-abinit.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02984247
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
Shapefunction is NUMERIC type: directly read from atomic data file
Radius for shape functions = 2.02984247
mmax= 594
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for shape functions is grid 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.80402498E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 86.056 86.016
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -125.89063633086 -1.26E+02 1.36E+01 1.49E+02 1.511
ETOT 2 -124.97911028995 9.12E-01 3.17E-02 6.50E+00 1.488
ETOT 3 -124.61996878373 3.59E-01 3.34E-01 3.12E+01 2.130
ETOT 4 -124.39139838225 2.29E-01 2.59E-02 7.64E+00 2.351
ETOT 5 -124.38119249585 1.02E-02 4.77E-04 5.78E+00 2.352
ETOT 6 -124.32879967381 5.24E-02 1.47E-02 3.93E-02 2.298
ETOT 7 -124.32907636429 -2.77E-04 3.51E-04 1.11E-02 2.295
ETOT 8 -124.32917418895 -9.78E-05 9.06E-05 4.38E-03 2.353
ETOT 9 -124.32924143065 -6.72E-05 1.92E-05 8.60E-03 2.348
ETOT 10 -124.32923140772 1.00E-05 5.20E-06 3.34E-03 2.356
ETOT 11 -124.32920277836 2.86E-05 8.51E-06 6.73E-06 2.357
ETOT 12 -124.32920304291 -2.65E-07 3.84E-07 2.38E-05 2.357
ETOT 13 -124.32920283558 2.07E-07 1.03E-07 1.67E-06 2.357
ETOT 14 -124.32920282962 5.97E-09 7.11E-09 2.65E-07 2.357
ETOT 15 -124.32920282727 2.34E-09 7.47E-09 1.16E-08 2.357
ETOT 16 -124.32920282727 2.22E-12 4.40E-10 4.14E-10 2.357
ETOT 17 -124.32920282726 1.13E-11 1.59E-10 7.62E-11 2.357
At SCF step 17, etot is converged :
for the second time, diff in etot= 1.130E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.55574301E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.55574301E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55574301E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 1.130E-11, res2: 7.621E-11, residm: 1.595E-10, diffor: null, }
etotal : -1.24329203E+02
entropy : 0.00000000E+00
fermie : 2.58864446E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.55574301E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.55574301E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.55574301E-03, ]
pressure_GPa: -2.2230E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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 2.02984 8.337012 5.896679 14.233691 2.440333
---------------------------------------------------------------------
Sum: 8.337012 5.896679 14.233691 2.440333
Total magnetization (from the atomic spheres): 2.440333
Total magnetization (exact up - dn): 2.356803
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.576955286095167
Compensation charge over fine fft grid = 9.576888175131749
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.53831 0.26334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26334 0.06298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22691 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.47606 0.24867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24867 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16068 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99921 -0.02033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.02033 0.65063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99312 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.99974 -0.01372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01372 0.68331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41048 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.684E-14; max= 15.947E-11
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= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
Fermi (or HOMO) energy (hartree) = 0.25886 Average Vxc (hartree)= -0.50478
Magnetization (Bohr magneton)= 2.35681416E+00
Total spin up = 9.17840708E+00 Total spin down = 6.82159292E+00
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.00045 -1.74104 -1.73910 -1.73910 0.01976 0.16452 0.16452 0.21085
0.21085 0.21253 0.96804 0.96804 1.09186 1.21489
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 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-2.89656 -1.63974 -1.63724 -1.63724 0.02480 0.24185 0.24185 0.29634
0.30847 0.30847 0.97650 0.97650 1.11992 1.20396
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99869 0.99869 0.00000
0.00000 0.00000 0.00000 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 : 9.43397171649791E+00
hartree : 2.34259388024456E+01
xc : -1.17481902840163E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017293E+00
local_psp : -5.93677602176890E+01
spherical_terms : -7.41806262193889E+00
internal : -1.24328530458088E+02
'-kT*entropy' : -6.75223239876223E-04
total_energy : -1.24329205681328E+02
total_energy_eV : -3.38316974080350E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.46182694111006E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017293E+00
xc_dc : -1.98362421013718E+01
spherical_terms : -1.12195882381598E+01
internal : -1.24328527604019E+02
'-kT*entropy' : -6.75223239876223E-04
total_energy_dc : -1.24329202827259E+02
total_energy_dc_eV : -3.38316966314035E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.55574301E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.55574301E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55574301E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2230E+02 GPa]
- sigma(1 1)= 2.22297597E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.22297597E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22297597E+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: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 91, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 8.000 => boxcut(ratio)= 2.00790
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10590
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t63o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 86.056 86.016
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -124.32920282723 -1.24E+02 9.89E-12 3.97E-10 2.357
ETOT 2 -124.32920282723 -1.21E-12 4.03E-13 5.66E-10 2.357
ETOT 3 -124.32920282722 9.82E-12 2.30E-12 4.29E-13 2.357
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.820E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.55585298E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.55585298E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55585298E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 9.820E-12, res2: 4.291E-13, residm: 2.301E-12, diffor: null, }
etotal : -1.24329203E+02
entropy : 0.00000000E+00
fermie : 2.58864154E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.55585298E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.55585298E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.55585298E-03, ]
pressure_GPa: -2.2230E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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 2.02984 8.337013 5.896680 14.233693 2.440333
---------------------------------------------------------------------
Sum: 8.337013 5.896680 14.233693 2.440333
Total magnetization (from the atomic spheres): 2.440333
Total magnetization (exact up - dn): 2.356803
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.576955176724207
Compensation charge over fine fft grid = 9.576890259644093
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.53831 0.26334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26334 0.06298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22691 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.47606 0.24867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24867 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16068 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99921 -0.02033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.02033 0.65063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99312 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.99974 -0.01372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01372 0.68331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41048 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.347E-14; max= 23.013E-13
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= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
Fermi (or HOMO) energy (hartree) = 0.25886 Average Vxc (hartree)= -0.50478
Magnetization (Bohr magneton)= 2.35681439E+00
Total spin up = 9.17840719E+00 Total spin down = 6.82159281E+00
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.00045 -1.74105 -1.73910 -1.73910 0.01976 0.16452 0.16452 0.21085
0.21085 0.21253 0.96804 0.96804 1.09186 1.21489
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 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-2.89656 -1.63974 -1.63724 -1.63724 0.02480 0.24185 0.24185 0.29634
0.30847 0.30847 0.97650 0.97650 1.11992 1.20396
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99869 0.99869 0.00000
0.00000 0.00000 0.00000 0.00000 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 : 9.43397202512354E+00
hartree : 2.34259328955984E+01
xc : -1.17481893479077E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017294E+00
local_psp : -5.93677527319175E+01
spherical_terms : -7.41806221272754E+00
internal : -1.24328527225218E+02
'-kT*entropy' : -6.75224980524878E-04
total_energy : -1.24329202450198E+02
total_energy_eV : -3.38316965288000E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.46182748738592E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017294E+00
xc_dc : -1.98362364749940E+01
spherical_terms : -1.12195884000040E+01
internal : -1.24328527602244E+02
'-kT*entropy' : -6.75224980524878E-04
total_energy_dc : -1.24329202827225E+02
total_energy_dc_eV : -3.38316966313942E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.55585298E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.55585298E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.55585298E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2230E+02 GPa]
- sigma(1 1)= 2.22300832E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.22300832E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.22300832E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01 5.58470000E+01
ecut 8.00000000E+00 Hartree
etotal1 -1.2432920283E+02
etotal2 -1.2432920283E+02
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 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.81631461E+01
P mkmem 14
natom 1
nband 14
ndtset 2
ngfft 12 12 12
ngfftdg 15 15 15
nkpt 14
nspden 2
nsppol 2
nsym 48
ntypat 2
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occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
strten1 7.5557430149E-03 7.5557430149E-03 7.5557430149E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 7.5558529836E-03 7.5558529836E-03 7.5558529836E-03
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
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-10 Hartree
tsmear 8.00000000E-03 Hartree
typat1 1
typat2 2
useylm 1
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
0.03704 0.02778
znucl 26.00000 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [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] 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
-
- [4] 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:
-
- [5] 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= 3.2 wall= 3.7
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.2 wall= 3.7
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