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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t92/t92.abi
- output file -> t92.abo
- root for input files -> t92i
- root for output files -> t92o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA-PW-paw.xml
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 = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.315 Mbytes ; DEN or POT disk file : 0.033 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.315 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.315 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.315 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.315 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 3.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.263 Mbytes ; DEN or POT disk file : 0.033 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 7.6513171070E+00 7.6513171070E+00 7.6513171070E+00 Bohr
amu 2.69815390E+01
chksymbreak 0
dipdip 0
ecut 1.00000000E+01 Hartree
- fftalg 512
extfpmd_nbcut 10
extfpmd_nbdbuf1 10
extfpmd_nbdbuf2 10
extfpmd_nbdbuf3 10
extfpmd_nbdbuf4 10
extfpmd_nbdbuf5 10
extfpmd_nbdbuf6 0
extfpmd_nband1 0
extfpmd_nband2 0
extfpmd_nband3 0
extfpmd_nband4 0
extfpmd_nband5 8192
extfpmd_nband6 0
ixc -1012
jdtset 1 2 3 4 5 6
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.08205964E+01
P mkmem 2
natom 1
nband1 60
nband2 60
nband3 60
nband4 60
nband5 60
nband6 50
ndtset 6
ngfft 16 16 16
ngfftdg 16 16 16
nkpt 2
nstep 150
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
pawecutdg 1.00000000E+01 Hartree
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
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-06 Hartree
tolsym 1.00000000E-08
tsmear 1.00000000E+01 Hartree
typat 1
useextfpmd1 1
useextfpmd2 2
useextfpmd3 3
useextfpmd4 4
useextfpmd5 5
useextfpmd6 1
useylm 1
wtk 0.25000 0.75000
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 2, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA-PW-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA-PW-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA-PW-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60997197
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1564 , AA= 0.76923E-06 BB= 0.93415E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1559 , AA= 0.76923E-06 BB= 0.93415E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1754 , AA= 0.76923E-06 BB= 0.93415E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1831 , AA= 0.76923E-06 BB= 0.93415E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.41260481
mmax= 1564
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 pseudo valence density is grid 4
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
7.79693718E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -585.45370620044 -5.855E+02 1.090E+01 5.410E+02
ETOT 2 -565.27266123338 2.018E+01 2.741E-02 8.371E+01
ETOT 3 -561.24168935439 4.031E+00 5.322E-01 1.110E+00
ETOT 4 -561.19588376014 4.581E-02 1.551E-02 5.205E-03
ETOT 5 -561.19310019203 2.784E-03 7.989E-03 4.642E-05
ETOT 6 -561.19340994630 -3.098E-04 1.615E-03 7.237E-06
ETOT 7 -561.19353582555 -1.259E-04 4.351E-03 3.323E-08
ETOT 8 -561.19352238840 1.344E-05 1.304E-03 1.224E-09
ETOT 9 -561.19352376996 -1.382E-06 3.278E-03 1.793E-11
ETOT 10 -561.19352395181 -1.819E-07 7.150E-04 2.566E-14
ETOT 11 -561.19352394219 9.619E-09 1.339E-03 3.786E-15
At SCF step 11, etot is converged :
for the second time, diff in etot= 9.619E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012861E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012861E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012861E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: 9.619E-09, res2: 3.786E-15, residm: 1.339E-03, diffor: null, }
etotal : -5.61193524E+02
entropy : 0.00000000E+00
fermie : -3.78380631E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.48012861E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.48012861E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.48012861E-01, ]
pressure_GPa: 2.4949E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24571198
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.302664938093562
Compensation charge over fft grid = 0.302678962487711
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02354 -1.22805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22805 -0.17694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000 0.00000
0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000
0.00000 0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809
0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163
Augmentation waves occupancies Rhoij:
0.11205 -0.00997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00997 0.52688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000 0.00000
0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000
0.00000 0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974
0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000 0.00000
0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000
0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.687E-06; max= 13.389E-04
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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -37.83806 Average Vxc (hartree)= -0.50996
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.61985 -8.58275 -8.58275 -8.55293 -0.92970 -0.10681 -0.03642 -0.03642
0.02560 0.02560 0.05054 0.06540 0.06540 0.92136 1.17880 1.25346
1.42752 1.42752 1.49411 1.49411 1.64798 1.82522 1.82522 1.97277
2.02634 2.21582 2.21582 2.27764 2.47332 2.47332 2.59770 2.78340
2.78340 2.79395 3.05517 3.05517 3.08437 3.09267 3.09267 3.24849
3.24849 3.26144 3.32685 3.44374 3.63893 3.63893 3.75558 3.75558
3.76473 3.86862 3.89866 3.89866 3.99532 4.01200 4.06908 4.06908
4.41506 4.41514 4.45501 4.45849
occupation numbers for kpt# 1
0.11231 0.10181 0.10181 0.10152 0.04869 0.04493 0.04462 0.04462
0.04435 0.04435 0.04424 0.04418 0.04418 0.04063 0.03962 0.03933
0.03866 0.03866 0.03841 0.03841 0.03783 0.03718 0.03718 0.03665
0.03645 0.03578 0.03578 0.03557 0.03489 0.03489 0.03446 0.03384
0.03384 0.03381 0.03295 0.03295 0.03285 0.03283 0.03283 0.03233
0.03233 0.03229 0.03208 0.03171 0.03111 0.03111 0.03075 0.03075
0.03073 0.03041 0.00000 0.00000 0.00000 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 : 5.15320097506385E+00
kinetic_extfpmd : 1.56282101587808E+02
total_kinetic : 1.61435302562872E+02
hartree : 1.07089413181343E-01
xc : -4.18426125765764E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.75457885557429E+00
spherical_terms : -2.43539804965816E-01
internal : 1.16803153433476E+02
'-kT*entropy' : -6.77996677261127E+02
total_energy : -5.61193523827652E+02
total_energy_eV : -1.52708523966203E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.72116471896630E-01
kinetic_extfpmd_dc : 1.51747474255051E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17678617679609E+00
spherical_terms : 7.86798336258356E-03
internal : 1.16803153318933E+02
'-kT*entropy' : -6.77996677261127E+02
total_energy_dc : -5.61193523942194E+02
total_energy_dc_eV : -1.52708523997371E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012861E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012861E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012861E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4949E+04 GPa]
- sigma(1 1)= -2.49493955E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.49493955E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.49493955E+04 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: 2, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -585.57845880876 -5.856E+02 1.090E+01 5.410E+02
ETOT 2 -565.61797538645 1.996E+01 2.741E-02 8.377E+01
ETOT 3 -561.50106386977 4.117E+00 5.326E-01 1.110E+00
ETOT 4 -561.46074513324 4.032E-02 1.548E-02 5.236E-03
ETOT 5 -561.45652647942 4.219E-03 7.914E-03 4.777E-05
ETOT 6 -561.45707127863 -5.448E-04 1.616E-03 7.295E-06
ETOT 7 -561.45727519792 -2.039E-04 4.362E-03 3.374E-08
ETOT 8 -561.45725440470 2.079E-05 1.304E-03 1.467E-09
ETOT 9 -561.45725642649 -2.022E-06 3.279E-03 1.958E-11
ETOT 10 -561.45725674218 -3.157E-07 7.148E-04 2.757E-14
ETOT 11 -561.45725672798 1.420E-08 1.340E-03 4.408E-15
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.420E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.51925780E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.51925780E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.51925780E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: 1.420E-08, res2: 4.408E-15, residm: 1.340E-03, diffor: null, }
etotal : -5.61457257E+02
entropy : 0.00000000E+00
fermie : -3.78667292E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.51925780E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.51925780E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.51925780E-01, ]
pressure_GPa: 2.5065E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24423666
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.301872115038923
Compensation charge over fft grid = 0.301886106201863
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02384 -1.22817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22817 -0.17697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.64116 0.00000 0.00000 -0.99822 0.00000 0.00000
0.00000 0.00000 0.00000 -7.64116 0.00000 0.00000 -0.99822 0.00000
0.00000 0.00000 0.00000 0.00000 -7.64116 0.00000 0.00000 -0.99822
0.00000 0.00000 -0.99822 0.00000 0.00000 -0.14165 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99822 0.00000 0.00000 -0.14165 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99822 0.00000 0.00000 -0.14165
Augmentation waves occupancies Rhoij:
0.11175 -0.00993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00993 0.52546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09947 0.00000 0.00000 0.00972 0.00000 0.00000
0.00000 0.00000 0.00000 0.09947 0.00000 0.00000 0.00972 0.00000
0.00000 0.00000 0.00000 0.00000 0.09947 0.00000 0.00000 0.00972
0.00000 0.00000 0.00972 0.00000 0.00000 0.43503 0.00000 0.00000
0.00000 0.00000 0.00000 0.00972 0.00000 0.00000 0.43503 0.00000
0.00000 0.00000 0.00000 0.00000 0.00972 0.00000 0.00000 0.43503
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.697E-06; max= 13.401E-04
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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -37.86673 Average Vxc (hartree)= -0.50998
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.62087 -8.58376 -8.58376 -8.55393 -0.93002 -0.10701 -0.03666 -0.03666
0.02530 0.02530 0.05026 0.06508 0.06508 0.92135 1.17881 1.25350
1.42753 1.42753 1.49408 1.49408 1.64795 1.82516 1.82516 1.97285
2.02619 2.21572 2.21572 2.27763 2.47328 2.47328 2.59764 2.78340
2.78340 2.79384 3.05520 3.05520 3.08437 3.09264 3.09264 3.24849
3.24849 3.26151 3.32686 3.44375 3.63892 3.63892 3.75561 3.75561
3.76476 3.86861 3.89867 3.89867 3.99532 4.01205 4.06912 4.06912
4.41504 4.41512 4.45504 4.45853
occupation numbers for kpt# 1
0.11202 0.10154 0.10154 0.10126 0.04855 0.04480 0.04450 0.04450
0.04423 0.04423 0.04412 0.04406 0.04406 0.04051 0.03950 0.03922
0.03855 0.03855 0.03830 0.03830 0.03773 0.03708 0.03708 0.03654
0.03635 0.03568 0.03568 0.03547 0.03479 0.03479 0.03437 0.03375
0.03375 0.03371 0.03286 0.03286 0.03276 0.03274 0.03274 0.03224
0.03224 0.03220 0.03199 0.03162 0.03102 0.03102 0.03067 0.03067
0.03064 0.03033 0.00000 0.00000 0.00000 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 : 5.13896852426791E+00
kinetic_extfpmd : 1.56953898926589E+02
total_kinetic : 1.62092867450857E+02
hartree : 1.06529782934668E-01
xc : -4.18463184049977E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.74215645197939E+00
spherical_terms : -2.42891238737688E-01
internal : 1.17472859078195E+02
'-kT*entropy' : -6.78183932173439E+02
total_energy : -5.60711073095244E+02
total_energy_eV : -1.52577242445472E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.71796921930770E-01
kinetic_extfpmd_dc : 1.51669993958414E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17746001703732E+00
spherical_terms : 7.87701632000923E-03
internal : 1.16726675445461E+02
'-kT*entropy' : -6.78183932173439E+02
total_energy_dc : -5.61457256727978E+02
total_energy_dc_eV : -1.52780289338076E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.51925780E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.51925780E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.51925780E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.5065E+04 GPa]
- sigma(1 1)= -2.50645176E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.50645176E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.50645176E+04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 2, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -585.30034448366 -5.853E+02 1.090E+01 5.409E+02
ETOT 2 -564.85051566665 2.045E+01 2.741E-02 8.365E+01
ETOT 3 -560.66316217173 4.187E+00 5.318E-01 1.106E+00
ETOT 4 -560.59571871711 6.744E-02 1.551E-02 5.204E-03
ETOT 5 -560.59507467725 6.440E-04 8.096E-03 4.666E-05
ETOT 6 -560.59591259844 -8.379E-04 1.611E-03 7.236E-06
ETOT 7 -560.59612665025 -2.141E-04 4.346E-03 3.334E-08
ETOT 8 -560.59610133817 2.531E-05 1.303E-03 1.256E-09
ETOT 9 -560.59610417840 -2.840E-06 3.281E-03 1.749E-11
ETOT 10 -560.59610440102 -2.226E-07 7.141E-04 2.837E-14
ETOT 11 -560.59610438758 1.344E-08 1.336E-03 3.573E-15
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.344E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.40699530E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.40699530E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.40699530E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: 1.344E-08, res2: 3.573E-15, residm: 1.336E-03, diffor: null, }
etotal : -5.60596104E+02
entropy : 0.00000000E+00
fermie : -3.77835912E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.40699530E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.40699530E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.40699530E-01, ]
pressure_GPa: 2.4734E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24852514
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.304176669466549
Compensation charge over fft grid = 0.304190759417969
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02296 -1.22783 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22783 -0.17689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.63883 0.00000 0.00000 -0.99785 0.00000 0.00000
0.00000 0.00000 0.00000 -7.63883 0.00000 0.00000 -0.99785 0.00000
0.00000 0.00000 0.00000 0.00000 -7.63883 0.00000 0.00000 -0.99785
0.00000 0.00000 -0.99785 0.00000 0.00000 -0.14158 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99785 0.00000 0.00000 -0.14158 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99785 0.00000 0.00000 -0.14158
Augmentation waves occupancies Rhoij:
0.11261 -0.01003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.01003 0.52960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.10024 0.00000 0.00000 0.00977 0.00000 0.00000
0.00000 0.00000 0.00000 0.10024 0.00000 0.00000 0.00977 0.00000
0.00000 0.00000 0.00000 0.00000 0.10024 0.00000 0.00000 0.00977
0.00000 0.00000 0.00977 0.00000 0.00000 0.43850 0.00000 0.00000
0.00000 0.00000 0.00000 0.00977 0.00000 0.00000 0.43850 0.00000
0.00000 0.00000 0.00000 0.00000 0.00977 0.00000 0.00000 0.43850
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.663E-06; max= 13.360E-04
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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -37.78359 Average Vxc (hartree)= -0.50994
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.61790 -8.58084 -8.58084 -8.55102 -0.92909 -0.10645 -0.03596 -0.03596
0.02616 0.02616 0.05109 0.06602 0.06602 0.92139 1.17879 1.25338
1.42751 1.42751 1.49417 1.49417 1.64804 1.82534 1.82534 1.97260
2.02662 2.21600 2.21600 2.27765 2.47340 2.47340 2.59781 2.78342
2.78342 2.79416 3.05511 3.05511 3.08436 3.09274 3.09274 3.24851
3.24851 3.26131 3.32683 3.44372 3.63895 3.63895 3.75552 3.75552
3.76466 3.86862 3.89864 3.89864 3.99533 4.01192 4.06900 4.06900
4.41509 4.41517 4.45495 4.45842
occupation numbers for kpt# 1
0.11287 0.10232 0.10232 0.10203 0.04894 0.04517 0.04486 0.04486
0.04458 0.04458 0.04448 0.04441 0.04441 0.04084 0.03983 0.03954
0.03887 0.03887 0.03861 0.03861 0.03804 0.03738 0.03738 0.03684
0.03665 0.03597 0.03597 0.03576 0.03508 0.03508 0.03465 0.03402
0.03402 0.03399 0.03313 0.03313 0.03303 0.03300 0.03300 0.03250
0.03250 0.03246 0.03225 0.03188 0.03128 0.03128 0.03092 0.03092
0.03089 0.03058 0.00000 0.00000 0.00000 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: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.18035071861605E+00
kinetic_extfpmd : 1.55025936460412E+02
total_kinetic : 1.60206287179028E+02
hartree : 1.08160557150585E-01
xc : -4.18355491030140E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.77826512394468E+00
spherical_terms : -2.44776256767061E-01
internal : 1.15550992820786E+02
'-kT*entropy' : -6.77546574703683E+02
total_energy : -5.61995581882897E+02
total_energy_eV : -1.52926775062396E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.72707237885161E-01
kinetic_extfpmd_dc : 1.51896688697277E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17549734665954E+00
spherical_terms : 7.85013443489622E-03
internal : 1.16950470316106E+02
'-kT*entropy' : -6.77546574703683E+02
total_energy_dc : -5.60596104387577E+02
total_energy_dc_eV : -1.52545957869110E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.40699530E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.40699530E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.40699530E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4734E+04 GPa]
- sigma(1 1)= -2.47342300E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.47342300E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.47342300E+04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 2, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -585.40232765088 -5.854E+02 1.090E+01 5.410E+02
ETOT 2 -565.22409189717 2.018E+01 2.741E-02 8.371E+01
ETOT 3 -561.19263881772 4.031E+00 5.322E-01 1.110E+00
ETOT 4 -561.14684889706 4.579E-02 1.551E-02 5.205E-03
ETOT 5 -561.14405603205 2.793E-03 7.989E-03 4.642E-05
ETOT 6 -561.14436684820 -3.108E-04 1.615E-03 7.237E-06
ETOT 7 -561.14449314914 -1.263E-04 4.351E-03 3.323E-08
ETOT 8 -561.14447966978 1.348E-05 1.304E-03 1.224E-09
ETOT 9 -561.14448105456 -1.385E-06 3.278E-03 1.793E-11
ETOT 10 -561.14448123718 -1.826E-07 7.150E-04 2.566E-14
ETOT 11 -561.14448122753 9.653E-09 1.339E-03 3.785E-15
At SCF step 11, etot is converged :
for the second time, diff in etot= 9.653E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012913E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012913E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012913E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: 9.653E-09, res2: 3.785E-15, residm: 1.339E-03, diffor: null, }
etotal : -5.61144481E+02
entropy : 0.00000000E+00
fermie : -3.78380623E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.48012913E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.48012913E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.48012913E-01, ]
pressure_GPa: 2.4949E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24571202
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.302664959800439
Compensation charge over fft grid = 0.302678984193439
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02354 -1.22805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22805 -0.17694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000 0.00000
0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000
0.00000 0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809
0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163
Augmentation waves occupancies Rhoij:
0.11205 -0.00997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00997 0.52688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000 0.00000
0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000
0.00000 0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974
0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000 0.00000
0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000
0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.687E-06; max= 13.389E-04
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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -37.83806 Average Vxc (hartree)= -0.50996
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.61985 -8.58275 -8.58275 -8.55293 -0.92970 -0.10681 -0.03642 -0.03642
0.02560 0.02560 0.05054 0.06540 0.06540 0.92136 1.17880 1.25346
1.42752 1.42752 1.49411 1.49411 1.64798 1.82522 1.82522 1.97277
2.02634 2.21582 2.21582 2.27764 2.47332 2.47332 2.59770 2.78340
2.78340 2.79395 3.05517 3.05517 3.08437 3.09267 3.09267 3.24849
3.24849 3.26144 3.32685 3.44374 3.63893 3.63893 3.75558 3.75558
3.76473 3.86862 3.89866 3.89866 3.99532 4.01200 4.06908 4.06908
4.41506 4.41514 4.45501 4.45849
occupation numbers for kpt# 1
0.11231 0.10181 0.10181 0.10152 0.04869 0.04493 0.04462 0.04462
0.04435 0.04435 0.04424 0.04418 0.04418 0.04063 0.03962 0.03933
0.03866 0.03866 0.03841 0.03841 0.03783 0.03718 0.03718 0.03665
0.03645 0.03578 0.03578 0.03557 0.03489 0.03489 0.03446 0.03384
0.03384 0.03381 0.03295 0.03295 0.03285 0.03283 0.03283 0.03233
0.03233 0.03229 0.03208 0.03171 0.03111 0.03111 0.03075 0.03075
0.03073 0.03041 0.00000 0.00000 0.00000 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: 4, }
comment : Components of total free energy in Hartree
kinetic : 5.15320136475818E+00
kinetic_extfpmd : 1.56282110063370E+02
total_kinetic : 1.61435311428128E+02
hartree : 1.07089428522225E-01
xc : -4.18426124751268E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.75457919565890E+00
spherical_terms : -2.43539822723143E-01
internal : 1.16803161966376E+02
'-kT*entropy' : -6.77947643079364E+02
total_energy : -5.61144481112989E+02
total_energy_eV : -1.52695178764861E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.72116480552889E-01
kinetic_extfpmd_dc : 1.51747482815330E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17678615832865E+00
spherical_terms : 7.86798311217769E-03
internal : 1.16803161851838E+02
'-kT*entropy' : -6.77947643079364E+02
total_energy_dc : -5.61144481227526E+02
total_energy_dc_eV : -1.52695178796028E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012913E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012913E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012913E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4949E+04 GPa]
- sigma(1 1)= -2.49493971E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.49493971E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.49493971E+04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 2, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -585.24791425137 -5.852E+02 1.090E+01 5.409E+02
ETOT 2 -565.07057476887 2.018E+01 2.741E-02 8.369E+01
ETOT 3 -561.04054813230 4.030E+00 5.322E-01 1.109E+00
ETOT 4 -560.99476564897 4.578E-02 1.551E-02 5.203E-03
ETOT 5 -560.99197820845 2.787E-03 8.025E-03 4.650E-05
ETOT 6 -560.99228911835 -3.109E-04 1.614E-03 7.235E-06
ETOT 7 -560.99241524988 -1.261E-04 4.349E-03 3.325E-08
ETOT 8 -560.99240180653 1.344E-05 1.303E-03 1.228E-09
ETOT 9 -560.99240319044 -1.384E-06 3.279E-03 1.792E-11
ETOT 10 -560.99240337250 -1.821E-07 7.148E-04 2.570E-14
ETOT 11 -560.99240336289 9.608E-09 1.338E-03 3.791E-15
At SCF step 11, etot is converged :
for the second time, diff in etot= 9.608E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48887211E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48887211E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48887211E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: 9.608E-09, res2: 3.791E-15, residm: 1.338E-03, diffor: null, }
etotal : -5.60992403E+02
entropy : 0.00000000E+00
fermie : -3.78240403E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.48887211E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.48887211E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.48887211E-01, ]
pressure_GPa: 2.4975E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24643496
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.303053454490639
Compensation charge over fft grid = 0.303067496939887
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02339 -1.22800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22800 -0.17693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.63997 0.00000 0.00000 -0.99803 0.00000 0.00000
0.00000 0.00000 0.00000 -7.63997 0.00000 0.00000 -0.99803 0.00000
0.00000 0.00000 0.00000 0.00000 -7.63997 0.00000 0.00000 -0.99803
0.00000 0.00000 -0.99803 0.00000 0.00000 -0.14162 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99803 0.00000 0.00000 -0.14162 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99803 0.00000 0.00000 -0.14162
Augmentation waves occupancies Rhoij:
0.11219 -0.00998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00998 0.52758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09986 0.00000 0.00000 0.00975 0.00000 0.00000
0.00000 0.00000 0.00000 0.09986 0.00000 0.00000 0.00975 0.00000
0.00000 0.00000 0.00000 0.00000 0.09986 0.00000 0.00000 0.00975
0.00000 0.00000 0.00975 0.00000 0.00000 0.43681 0.00000 0.00000
0.00000 0.00000 0.00000 0.00975 0.00000 0.00000 0.43681 0.00000
0.00000 0.00000 0.00000 0.00000 0.00975 0.00000 0.00000 0.43681
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.680E-06; max= 13.380E-04
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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -37.82404 Average Vxc (hartree)= -0.50996
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.61934 -8.58226 -8.58226 -8.55244 -0.92954 -0.10672 -0.03630 -0.03630
0.02574 0.02574 0.05068 0.06556 0.06556 0.92137 1.17880 1.25344
1.42752 1.42752 1.49413 1.49413 1.64800 1.82525 1.82525 1.97272
2.02641 2.21586 2.21586 2.27764 2.47334 2.47334 2.59773 2.78341
2.78341 2.79400 3.05515 3.05515 3.08437 3.09269 3.09269 3.24850
3.24850 3.26141 3.32685 3.44374 3.63894 3.63894 3.75557 3.75557
3.76471 3.86862 3.89865 3.89865 3.99532 4.01198 4.06906 4.06906
4.41507 4.41515 4.45500 4.45847
occupation numbers for kpt# 1
0.11246 0.10194 0.10194 0.10165 0.04875 0.04499 0.04468 0.04468
0.04441 0.04441 0.04430 0.04424 0.04424 0.04068 0.03967 0.03938
0.03871 0.03871 0.03846 0.03846 0.03789 0.03723 0.03723 0.03670
0.03650 0.03583 0.03583 0.03561 0.03494 0.03494 0.03451 0.03389
0.03389 0.03385 0.03299 0.03299 0.03290 0.03287 0.03287 0.03237
0.03237 0.03233 0.03212 0.03176 0.03115 0.03115 0.03080 0.03080
0.03077 0.03046 0.00000 0.00000 0.00000 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: 5, }
comment : Components of total free energy in Hartree
kinetic : 5.16017704173702E+00
kinetic_extfpmd : 1.56421846033897E+02
total_kinetic : 1.61582023075634E+02
hartree : 1.07364191001108E-01
xc : -4.18407969217323E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.76066632109030E+00
spherical_terms : -2.43857600406703E-01
internal : 1.16943925028585E+02
'-kT*entropy' : -6.77936328276860E+02
total_energy : -5.60992403248275E+02
total_energy_eV : -1.52653796273327E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.72270623164541E-01
kinetic_extfpmd_dc : 1.51888735244287E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17645544269342E+00
spherical_terms : 7.86347453378805E-03
internal : 1.16943924913970E+02
'-kT*entropy' : -6.77936328276860E+02
total_energy_dc : -5.60992403362890E+02
total_energy_dc_eV : -1.52653796304515E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48887211E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48887211E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48887211E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4975E+04 GPa]
- sigma(1 1)= -2.49751198E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.49751198E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.49751198E+04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 2, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 10.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E+01, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8256586 3.8256586 G(1)= -0.1306965 0.1306965 0.1306965
R(2)= 3.8256586 0.0000000 3.8256586 G(2)= 0.1306965 -0.1306965 0.1306965
R(3)= 3.8256586 3.8256586 0.0000000 G(3)= 0.1306965 0.1306965 -0.1306965
Unit cell volume ucvol= 1.1198210E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07746
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 150, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -583.41241510257 -5.834E+02 1.731E+01 5.399E+02
ETOT 2 -565.21677348170 1.820E+01 2.590E-02 8.394E+01
ETOT 3 -561.20008463691 4.017E+00 5.238E-01 1.104E+00
ETOT 4 -561.16190842608 3.818E-02 4.548E-03 5.188E-03
ETOT 5 -561.16296752731 -1.059E-03 6.800E-04 1.664E-04
ETOT 6 -561.16833415225 -5.367E-03 1.126E-03 1.250E-05
ETOT 7 -561.17405611140 -5.722E-03 9.977E-04 8.543E-07
ETOT 8 -561.17942547934 -5.369E-03 1.174E-03 3.126E-07
ETOT 9 -561.18389416323 -4.469E-03 8.111E-04 1.602E-07
ETOT 10 -561.18725574909 -3.362E-03 7.079E-04 1.591E-06
ETOT 11 -561.18957341013 -2.318E-03 4.217E-04 8.728E-07
ETOT 12 -561.19108276411 -1.509E-03 3.141E-04 6.008E-07
ETOT 13 -561.19203451866 -9.518E-04 1.752E-04 6.645E-07
ETOT 14 -561.19262103854 -5.865E-04 1.219E-04 7.858E-08
ETOT 15 -561.19298060837 -3.596E-04 6.622E-05 1.691E-08
ETOT 16 -561.19319753308 -2.169E-04 4.485E-05 3.298E-08
ETOT 17 -561.19332812028 -1.306E-04 2.413E-05 3.536E-08
ETOT 18 -561.19340654626 -7.843E-05 1.620E-05 5.438E-09
ETOT 19 -561.19345350440 -4.696E-05 8.681E-06 7.067E-10
ETOT 20 -561.19348167202 -2.817E-05 5.814E-06 1.085E-09
ETOT 21 -561.19349858712 -1.692E-05 3.112E-06 7.239E-12
ETOT 22 -561.19350873352 -1.015E-05 2.084E-06 1.979E-12
ETOT 23 -561.19351482350 -6.090E-06 1.115E-06 2.110E-12
ETOT 24 -561.19351846217 -3.639E-06 7.465E-07 6.015E-12
ETOT 25 -561.19352065623 -2.194E-06 3.993E-07 2.247E-12
ETOT 26 -561.19352196753 -1.311E-06 2.676E-07 4.362E-12
ETOT 27 -561.19352275604 -7.885E-07 1.431E-07 2.915E-12
ETOT 28 -561.19352322086 -4.648E-07 9.594E-08 4.573E-12
At SCF step 28, etot is converged :
for the second time, diff in etot= 4.648E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012864E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012864E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012864E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8256586, 3.8256586, ]
- [ 3.8256586, 0.0000000, 3.8256586, ]
- [ 3.8256586, 3.8256586, 0.0000000, ]
lattice_lengths: [ 5.41030, 5.41030, 5.41030, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1198210E+02
convergence: {deltae: -4.648E-07, res2: 4.573E-12, residm: 9.594E-08, diffor: null, }
etotal : -5.61193523E+02
entropy : 0.00000000E+00
fermie : -3.78380631E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.48012864E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.48012864E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.48012864E-01, ]
pressure_GPa: 2.4949E+04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60997 2.24571195
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.302664872990718
Compensation charge over fft grid = 0.302678966318423
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-4.02354 -1.22805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.22805 -0.17694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000 0.00000
0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809 0.00000
0.00000 0.00000 0.00000 0.00000 -7.64036 0.00000 0.00000 -0.99809
0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000 0.00000
0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163 0.00000
0.00000 0.00000 0.00000 0.00000 -0.99809 0.00000 0.00000 -0.14163
Augmentation waves occupancies Rhoij:
0.11205 -0.00997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00997 0.52688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000 0.00000
0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974 0.00000
0.00000 0.00000 0.00000 0.00000 0.09973 0.00000 0.00000 0.00974
0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000 0.00000
0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623 0.00000
0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 0.00000 0.43623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.942E-11; max= 95.942E-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= 7.651317106954 7.651317106954 7.651317106954 bohr
= 4.048902628695 4.048902628695 4.048902628695 angstroms
prteigrs : about to open file t92o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -37.83806 Average Vxc (hartree)= -0.50996
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 50, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-9.61985 -8.58275 -8.58275 -8.55293 -0.92970 -0.10681 -0.03642 -0.03642
0.02560 0.02560 0.05054 0.06540 0.06540 0.92136 1.17880 1.25346
1.42752 1.42752 1.49411 1.49411 1.64798 1.82522 1.82522 1.97277
2.02634 2.21582 2.21582 2.27764 2.47332 2.47332 2.59770 2.78340
2.78340 2.79395 3.05517 3.05517 3.08437 3.09267 3.09267 3.24849
3.24849 3.26144 3.32685 3.44374 3.63893 3.63893 3.75558 3.75558
3.76473 3.86862
occupation numbers for kpt# 1
0.11231 0.10181 0.10181 0.10152 0.04869 0.04493 0.04462 0.04462
0.04435 0.04435 0.04424 0.04418 0.04418 0.04063 0.03962 0.03933
0.03866 0.03866 0.03841 0.03841 0.03783 0.03718 0.03718 0.03665
0.03645 0.03578 0.03578 0.03557 0.03489 0.03489 0.03446 0.03384
0.03384 0.03381 0.03295 0.03295 0.03285 0.03283 0.03283 0.03233
0.03233 0.03229 0.03208 0.03171 0.03111 0.03111 0.03075 0.03075
0.03073 0.03041
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 5.15320086343015E+00
kinetic_extfpmd : 1.56282102220653E+02
total_kinetic : 1.61435303084083E+02
hartree : 1.07089344770294E-01
xc : -4.18426128148038E+00
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
local_psp : -4.75457838698544E+00
spherical_terms : -2.43539710221745E-01
internal : 1.16803154425786E+02
'-kT*entropy' : -6.77996677155524E+02
total_energy : -5.61193522729737E+02
total_energy_eV : -1.52708523667445E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.72116561014821E-01
kinetic_extfpmd_dc : 1.51747474882680E+02
Ewald energy : -3.62531249988025E+01
psp_core : 6.96266374422875E-01
xc_dc : 1.17678625247645E+00
spherical_terms : 7.86798490286915E-03
internal : 1.16803153934665E+02
'-kT*entropy' : -6.77996677155524E+02
total_energy_dc : -5.61193523220859E+02
total_energy_dc_eV : -1.52708523801086E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.48012864E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.48012864E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.48012864E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.4949E+04 GPa]
- sigma(1 1)= -2.49493956E+04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.49493956E+04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.49493956E+04 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6513171070E+00 7.6513171070E+00 7.6513171070E+00 Bohr
amu 2.69815390E+01
chksymbreak 0
dipdip 0
ecut 1.00000000E+01 Hartree
etotal1 -5.6119352394E+02
etotal2 -5.6145725673E+02
etotal3 -5.6059610439E+02
etotal4 -5.6114448123E+02
etotal5 -5.6099240336E+02
etotal6 -5.6119352322E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
extfpmd_nbcut 10
extfpmd_nbdbuf1 10
extfpmd_nbdbuf2 10
extfpmd_nbdbuf3 10
extfpmd_nbdbuf4 10
extfpmd_nbdbuf5 10
extfpmd_nbdbuf6 0
extfpmd_nband1 0
extfpmd_nband2 0
extfpmd_nband3 0
extfpmd_nband4 0
extfpmd_nband5 8192
extfpmd_nband6 0
ixc -1012
jdtset 1 2 3 4 5 6
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.08205964E+01
P mkmem 2
natom 1
nband1 60
nband2 60
nband3 60
nband4 60
nband5 60
nband6 50
ndtset 6
ngfft 16 16 16
ngfftdg 16 16 16
nkpt 2
nstep 150
nsym 48
ntypat 1
occ1 0.112313 0.101812 0.101812 0.101524 0.048687 0.044928
0.044620 0.044620 0.044350 0.044350 0.044242 0.044178
0.044178 0.040627 0.039615 0.039326 0.038661 0.038661
0.038409 0.038409 0.037834 0.037181 0.037181 0.036647
0.036455 0.035783 0.035783 0.035566 0.034889 0.034889
0.034465 0.033842 0.033842 0.033807 0.032949 0.032949
0.032855 0.032828 0.032828 0.032329 0.032329 0.032287
0.032080 0.031713 0.031110 0.031110 0.030755 0.030755
0.030727 0.030414 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.112684 0.102145 0.102111 0.102064 0.048656 0.045263
0.045058 0.044819 0.044473 0.044360 0.044349 0.044293
0.044183 0.039879 0.039527 0.039302 0.038855 0.038676
0.038500 0.038024 0.037468 0.037336 0.037225 0.036625
0.036158 0.036072 0.035601 0.035550 0.035145 0.035116
0.034917 0.034551 0.034368 0.033998 0.033693 0.033545
0.033140 0.033097 0.032856 0.032516 0.032313 0.031877
0.031866 0.031700 0.031229 0.031154 0.031123 0.030765
0.030728 0.030452 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 0.112020 0.101545 0.101545 0.101258 0.048553 0.044803
0.044496 0.044496 0.044227 0.044227 0.044119 0.044055
0.044055 0.040513 0.039504 0.039216 0.038552 0.038552
0.038301 0.038301 0.037728 0.037077 0.037077 0.036544
0.036353 0.035682 0.035682 0.035466 0.034791 0.034791
0.034368 0.033746 0.033746 0.033712 0.032856 0.032856
0.032762 0.032736 0.032736 0.032238 0.032238 0.032196
0.031990 0.031624 0.031022 0.031022 0.030668 0.030668
0.030640 0.030329 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.112390 0.101877 0.101843 0.101796 0.048521 0.045137
0.044933 0.044694 0.044349 0.044238 0.044226 0.044170
0.044061 0.039767 0.039416 0.039191 0.038746 0.038568
0.038392 0.037917 0.037363 0.037231 0.037121 0.036522
0.036057 0.035971 0.035501 0.035450 0.035046 0.035017
0.034819 0.034454 0.034272 0.033902 0.033598 0.033451
0.033047 0.033004 0.032764 0.032424 0.032222 0.031788
0.031776 0.031611 0.031141 0.031067 0.031035 0.030679
0.030642 0.030366 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 0.112871 0.102321 0.102321 0.102032 0.048944 0.045166
0.044856 0.044856 0.044584 0.044584 0.044476 0.044411
0.044411 0.040844 0.039827 0.039537 0.038868 0.038868
0.038615 0.038615 0.038036 0.037380 0.037380 0.036844
0.036649 0.035974 0.035974 0.035757 0.035076 0.035076
0.034650 0.034023 0.034023 0.033987 0.033126 0.033126
0.033031 0.033004 0.033004 0.032502 0.032502 0.032461
0.032253 0.031884 0.031277 0.031277 0.030920 0.030920
0.030892 0.030578 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.113243 0.102655 0.102621 0.102574 0.048912 0.045503
0.045297 0.045056 0.044707 0.044594 0.044583 0.044526
0.044416 0.040093 0.039739 0.039512 0.039063 0.038883
0.038706 0.038227 0.037669 0.037536 0.037424 0.036822
0.036351 0.036265 0.035791 0.035740 0.035334 0.035304
0.035105 0.034736 0.034552 0.034180 0.033874 0.033725
0.033319 0.033275 0.033033 0.032691 0.032486 0.032049
0.032037 0.031871 0.031397 0.031322 0.031290 0.030931
0.030893 0.030616 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 0.112313 0.101812 0.101812 0.101524 0.048687 0.044928
0.044620 0.044620 0.044350 0.044350 0.044242 0.044178
0.044178 0.040627 0.039615 0.039326 0.038661 0.038661
0.038409 0.038409 0.037834 0.037181 0.037181 0.036647
0.036455 0.035783 0.035783 0.035566 0.034889 0.034889
0.034465 0.033842 0.033842 0.033807 0.032949 0.032949
0.032855 0.032828 0.032828 0.032329 0.032329 0.032287
0.032080 0.031713 0.031110 0.031110 0.030755 0.030755
0.030727 0.030414 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.112684 0.102145 0.102111 0.102064 0.048656 0.045263
0.045058 0.044819 0.044473 0.044360 0.044349 0.044293
0.044183 0.039879 0.039527 0.039302 0.038855 0.038676
0.038500 0.038024 0.037468 0.037336 0.037225 0.036625
0.036158 0.036072 0.035601 0.035550 0.035145 0.035116
0.034917 0.034551 0.034368 0.033998 0.033693 0.033545
0.033140 0.033097 0.032856 0.032516 0.032313 0.031877
0.031866 0.031700 0.031229 0.031154 0.031123 0.030765
0.030728 0.030452 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 0.112456 0.101942 0.101942 0.101654 0.048753 0.044989
0.044680 0.044680 0.044410 0.044410 0.044302 0.044238
0.044238 0.040683 0.039670 0.039380 0.038714 0.038714
0.038462 0.038462 0.037886 0.037232 0.037232 0.036697
0.036505 0.035832 0.035832 0.035615 0.034937 0.034937
0.034512 0.033888 0.033888 0.033853 0.032995 0.032995
0.032900 0.032873 0.032873 0.032373 0.032373 0.032332
0.032125 0.031757 0.031153 0.031153 0.030797 0.030797
0.030769 0.030456 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.112827 0.102276 0.102242 0.102195 0.048722 0.045325
0.045120 0.044880 0.044533 0.044420 0.044409 0.044353
0.044243 0.039934 0.039582 0.039356 0.038909 0.038729
0.038553 0.038076 0.037520 0.037387 0.037276 0.036676
0.036208 0.036122 0.035650 0.035599 0.035193 0.035164
0.034966 0.034599 0.034415 0.034045 0.033739 0.033591
0.033186 0.033142 0.032902 0.032561 0.032357 0.031921
0.031910 0.031744 0.031272 0.031198 0.031166 0.030808
0.030771 0.030494 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 0.112313 0.101812 0.101812 0.101524 0.048687 0.044928
0.044620 0.044620 0.044350 0.044350 0.044242 0.044178
0.044178 0.040627 0.039615 0.039326 0.038661 0.038661
0.038409 0.038409 0.037834 0.037181 0.037181 0.036647
0.036455 0.035783 0.035783 0.035566 0.034889 0.034889
0.034465 0.033842 0.033842 0.033807 0.032949 0.032949
0.032855 0.032828 0.032828 0.032329 0.032329 0.032287
0.032080 0.031713 0.031110 0.031110 0.030755 0.030755
0.030727 0.030414
0.112684 0.102145 0.102111 0.102064 0.048656 0.045263
0.045058 0.044819 0.044473 0.044360 0.044349 0.044293
0.044183 0.039879 0.039527 0.039302 0.038855 0.038676
0.038500 0.038024 0.037468 0.037336 0.037225 0.036625
0.036158 0.036072 0.035601 0.035550 0.035145 0.035116
0.034917 0.034551 0.034368 0.033998 0.033693 0.033545
0.033140 0.033097 0.032856 0.032516 0.032313 0.031877
0.031866 0.031700 0.031229 0.031154 0.031123 0.030765
0.030728 0.030452
occopt 3
pawecutdg 1.00000000E+01 Hartree
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
strten1 -8.4801286053E-01 -8.4801286053E-01 -8.4801286053E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -8.5192578019E-01 -8.5192578019E-01 -8.5192578019E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -8.4069953020E-01 -8.4069953020E-01 -8.4069953020E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -8.4801291336E-01 -8.4801291336E-01 -8.4801291336E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -8.4888721117E-01 -8.4888721117E-01 -8.4888721117E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -8.4801286377E-01 -8.4801286377E-01 -8.4801286377E-01
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-06 Hartree
tolsym 1.00000000E-08
tsmear 1.00000000E+01 Hartree
typat 1
useextfpmd1 1
useextfpmd2 2
useextfpmd3 3
useextfpmd4 4
useextfpmd5 5
useextfpmd6 1
useylm 1
wtk 0.25000 0.75000
znucl 13.00000
================================================================================
- 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] 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
-
- [3] 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
-
- [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= 5.7 wall= 5.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.7 wall= 5.7
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