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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t22/t22.abi
- output file -> t22.abo
- root for input files -> t22i
- root for output files -> t22o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 6 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.791 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 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 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
iscf 7
istwfk 0 0 7 0 3 2
ixc1 -259
ixc2 -259
ixc3 -259
ixc4 -577
ixc5 -577
ixc6 -318
ixc7 -318
jdtset 1 2 3 4 5 6 7
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem 6
natom 1
nband1 6
nband2 6
nband3 6
nband4 6
nband5 6
nband6 6
nband7 6
ndtset 7
ngfft 12 12 12
ngfftdg 16 16 16
nkpt 6
nstep 20
nsym 48
ntypat 1
occ1 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occopt1 3
occopt2 3
occopt3 4
occopt4 3
occopt5 3
occopt6 3
occopt7 3
pawecutdg 1.00000000E+01 Hartree
prtden 0
prtgsr 0
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 0
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
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-08 Hartree
tphysel1 0.00000000E+00 Hartree
tphysel2 0.00000000E+00 Hartree
tphysel3 1.58340771E-02 Hartree
tphysel4 0.00000000E+00 Hartree
tphysel5 0.00000000E+00 Hartree
tphysel6 0.00000000E+00 Hartree
tphysel7 0.00000000E+00 Hartree
tsmear1 3.16681542E-03 Hartree
tsmear2 1.58340771E-02 Hartree
tsmear3 4.00000000E-02 Hartree
tsmear4 3.16681542E-03 Hartree
tsmear5 1.58340771E-02 Hartree
tsmear6 3.16681542E-03 Hartree
tsmear7 1.58340771E-02 Hartree
typat 1
useylm 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.16681542E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1771 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
-1.37910176E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0959518822881 -2.096E+00 2.204E-01 3.126E-01
ETOT 2 -2.1087080000304 -1.276E-02 3.256E-03 2.521E-02
ETOT 3 -2.1087137444119 -5.744E-06 2.976E-04 1.767E-03
ETOT 4 -2.1087142185211 -4.741E-07 2.270E-04 2.857E-05
ETOT 5 -2.1087142370555 -1.853E-08 8.833E-05 5.489E-08
ETOT 6 -2.1087142372889 -2.334E-10 5.338E-05 3.364E-08
ETOT 7 -2.1087142373063 -1.740E-11 2.032E-05 8.413E-11
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.740E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71591317E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.71591317E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.71591317E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.740E-11, res2: 8.413E-11, residm: 2.032E-05, diffor: null, }
etotal : -2.10871424E+00
entropy : 0.00000000E+00
fermie : 3.40480269E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.71591317E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.71591317E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.71591317E-04, ]
pressure_GPa: -5.0484E+00
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 1.90363 0.72800253
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.042151516576608
Compensation charge over fine fft grid = -0.042154759393058
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35255 -0.06771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06771 50.26647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07825 0.00000 0.00000 -0.19346 0.00000 0.00000
0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.19346 0.00000
0.00000 0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.19346
0.00000 0.00000 -0.19346 0.00000 0.00000 38.79917 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19346 0.00000 0.00000 38.79917 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19346 0.00000 0.00000 38.79917
Augmentation waves occupancies Rhoij:
1.14207 -0.00125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.81641 0.00000 0.00000 -0.00080 0.00000 0.00000
0.00000 0.00000 0.00000 0.81641 0.00000 0.00000 -0.00080 0.00000
0.00000 0.00000 0.00000 0.00000 0.81641 0.00000 0.00000 -0.00080
0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.191E-08; max= 20.320E-06
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.34048 Average Vxc (hartree)= -0.36614
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00298 0.60969 0.60969 0.61825 0.64067 0.73847
occupation numbers for kpt# 1
2.00000 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 : 8.60864504898233E-01
hartree : 4.31886044180773E-03
xc : -1.08169557039794E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.07836366487527E-01
spherical_terms : 6.41172372479860E-01
internal : -2.10788977540383E+00
'-kT*entropy' : -8.24461902515030E-04
total_energy : -2.10871423730634E+00
total_energy_eV : -5.73810325623900E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.25873317595313E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.48434619858828E-02
spherical_terms : 1.81779956037806E-01
internal : -2.10788957369431E+00
'-kT*entropy' : -8.24461902515030E-04
total_energy_dc : -2.10871403559682E+00
total_energy_dc_eV : -5.73810270735949E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71591317E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.71591317E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.71591317E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0484E+00 GPa]
- sigma(1 1)= 5.04839000E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.04839000E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.04839000E+00 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: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.58340771E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1166269314531 -2.117E+00 4.418E-06 1.016E-03
ETOT 2 -2.1166269685088 -3.706E-08 9.269E-07 2.437E-04
ETOT 3 -2.1166269990239 -3.052E-08 5.372E-07 7.853E-07
ETOT 4 -2.1166270012342 -2.210E-09 1.879E-07 1.516E-08
ETOT 5 -2.1166270012961 -6.183E-11 1.101E-07 1.006E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 6.183E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.10969881E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.10969881E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.10969881E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.183E-11, res2: 1.006E-10, residm: 1.101E-07, diffor: null, }
etotal : -2.11662700E+00
entropy : 0.00000000E+00
fermie : 3.37178978E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.10969881E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.10969881E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.10969881E-05, ]
pressure_GPa: -1.2091E+00
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 1.90363 0.73721482
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.044756987478550
Compensation charge over fine fft grid = -0.044760430740075
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35261 -0.06900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06900 50.29384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07831 0.00000 0.00000 -0.19508 0.00000 0.00000
0.00000 0.00000 0.00000 0.07831 0.00000 0.00000 -0.19508 0.00000
0.00000 0.00000 0.00000 0.00000 0.07831 0.00000 0.00000 -0.19508
0.00000 0.00000 -0.19508 0.00000 0.00000 38.87436 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19508 0.00000 0.00000 38.87436 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19508 0.00000 0.00000 38.87436
Augmentation waves occupancies Rhoij:
1.20530 -0.00120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.79769 0.00000 0.00000 -0.00079 0.00000 0.00000
0.00000 0.00000 0.00000 0.79769 0.00000 0.00000 -0.00079 0.00000
0.00000 0.00000 0.00000 0.00000 0.79769 0.00000 0.00000 -0.00079
0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.697E-10; max= 11.012E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.33718 Average Vxc (hartree)= -0.36622
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00297 0.60980 0.60980 0.61818 0.64069 0.73858
occupation numbers for kpt# 1
2.00000 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 : 8.67156373285812E-01
hartree : 4.31539992378663E-03
xc : -1.08545204468347E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.00273923572414E-01
spherical_terms : 6.50656313036189E-01
internal : -2.10343634417858E+00
'-kT*entropy' : -1.31906571174774E-02
total_energy : -2.11662700129606E+00
total_energy_eV : -5.75963498207077E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.32138106310309E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.33436370957074E-02
spherical_terms : 1.81468168247600E-01
internal : -2.10343639765969E+00
'-kT*entropy' : -1.31906571174774E-02
total_energy_dc : -2.11662705477717E+00
total_energy_dc_eV : -5.75963512760028E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.10969881E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.10969881E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.10969881E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2091E+00 GPa]
- sigma(1 1)= 1.20911493E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.20911493E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.20911493E+00 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: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1168308893326 -2.117E+00 4.421E-06 1.613E-03
ETOT 2 -2.1168309480069 -5.867E-08 9.246E-07 3.868E-04
ETOT 3 -2.1168309954974 -4.749E-08 5.388E-07 1.259E-06
ETOT 4 -2.1168309990421 -3.545E-09 1.857E-07 2.422E-08
ETOT 5 -2.1168309991425 -1.004E-10 1.100E-07 1.962E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.004E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18492357E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.18492357E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.18492357E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.004E-10, res2: 1.962E-10, residm: 1.100E-07, diffor: null, }
etotal : -2.11683100E+00
entropy : 0.00000000E+00
fermie : 3.37128725E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.18492357E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.18492357E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.18492357E-05, ]
pressure_GPa: -3.4862E-01
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 1.90363 0.73964036
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.045454217691537
Compensation charge over fine fft grid = -0.045457714592642
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35263 -0.06933 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06933 50.30088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07832 0.00000 0.00000 -0.19551 0.00000 0.00000
0.00000 0.00000 0.00000 0.07832 0.00000 0.00000 -0.19551 0.00000
0.00000 0.00000 0.00000 0.00000 0.07832 0.00000 0.00000 -0.19551
0.00000 0.00000 -0.19551 0.00000 0.00000 38.89398 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19551 0.00000 0.00000 38.89398 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19551 0.00000 0.00000 38.89398
Augmentation waves occupancies Rhoij:
1.22223 -0.00119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.79246 0.00000 0.00000 -0.00078 0.00000 0.00000
0.00000 0.00000 0.00000 0.79246 0.00000 0.00000 -0.00078 0.00000
0.00000 0.00000 0.00000 0.00000 0.79246 0.00000 0.00000 -0.00078
0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.670E-10; max= 11.001E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.33713 Average Vxc (hartree)= -0.36619
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00301 0.60986 0.60986 0.61820 0.64073 0.73865
occupation numbers for kpt# 1
2.00000 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 : 8.68503371511059E-01
hartree : 4.33050017415988E-03
xc : -1.08597092495133E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 2.98280974019559E-01
spherical_terms : 6.53143741842105E-01
internal : -2.10209864671775E+00
'-kT*entropy' : -1.47323524247781E-02
total_energy : -2.11683099914253E+00
total_energy_eV : -5.76019008844148E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.33599747809342E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.33033481748308E-02
spherical_terms : 1.81384591934824E-01
internal : -2.10209862139431E+00
'-kT*entropy' : -1.47323524247781E-02
total_energy_dc : -2.11683097381909E+00
total_energy_dc_eV : -5.76019001953289E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.18492357E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.18492357E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.18492357E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.4862E-01 GPa]
- sigma(1 1)= 3.48616493E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.48616493E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.48616493E-01 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: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.16681542E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1771 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1085834215939 -2.109E+00 4.375E-06 1.338E-06
ETOT 2 -2.1085834226896 -1.096E-09 9.150E-07 2.527E-07
ETOT 3 -2.1085834228854 -1.958E-10 5.268E-07 4.414E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.958E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71069577E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.71069577E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.71069577E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.958E-10, res2: 4.414E-10, residm: 5.268E-07, diffor: null, }
etotal : -2.10858342E+00
entropy : 0.00000000E+00
fermie : 3.40462720E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.71069577E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.71069577E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.71069577E-04, ]
pressure_GPa: -5.0330E+00
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 1.90363 0.72768997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.042082054363139
Compensation charge over fine fft grid = -0.042085291835696
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35266 -0.06857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06857 50.28079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07831 0.00000 0.00000 -0.19472 0.00000 0.00000
0.00000 0.00000 0.00000 0.07831 0.00000 0.00000 -0.19472 0.00000
0.00000 0.00000 0.00000 0.00000 0.07831 0.00000 0.00000 -0.19472
0.00000 0.00000 -0.19472 0.00000 0.00000 38.84245 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19472 0.00000 0.00000 38.84245 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19472 0.00000 0.00000 38.84245
Augmentation waves occupancies Rhoij:
1.14083 -0.00127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.81565 0.00000 0.00000 -0.00080 0.00000 0.00000
0.00000 0.00000 0.00000 0.81565 0.00000 0.00000 -0.00080 0.00000
0.00000 0.00000 0.00000 0.00000 0.81565 0.00000 0.00000 -0.00080
0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.676E-09; max= 52.684E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.34046 Average Vxc (hartree)= -0.36621
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00299 0.60976 0.60976 0.61818 0.64069 0.73856
occupation numbers for kpt# 1
2.00000 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 : 8.60828965537873E-01
hartree : 4.32330477309222E-03
xc : -1.08183482261169E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.08190702907862E-01
spherical_terms : 6.41119163721467E-01
internal : -2.10775899498470E+00
'-kT*entropy' : -8.24427900705849E-04
total_energy : -2.10858342288541E+00
total_energy_eV : -5.73774729209675E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.25921350145051E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.48816650673571E-02
spherical_terms : 1.81822394262717E-01
internal : -2.10776089983818E+00
'-kT*entropy' : -8.24427900705849E-04
total_energy_dc : -2.10858532773889E+00
total_energy_dc_eV : -5.73775247546668E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71069577E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.71069577E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.71069577E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0330E+00 GPa]
- sigma(1 1)= 5.03303987E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.03303987E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.03303987E+00 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: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.58340771E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1146615523056 -2.115E+00 4.388E-06 1.070E-03
ETOT 2 -2.1146615917212 -3.942E-08 9.045E-07 2.547E-04
ETOT 3 -2.1146616261480 -3.443E-08 5.308E-07 7.926E-07
ETOT 4 -2.1146616281158 -1.968E-09 1.803E-07 1.608E-08
ETOT 5 -2.1146616281716 -5.579E-11 1.070E-07 1.449E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 5.579E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13983005E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13983005E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.13983005E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -5.579E-11, res2: 1.449E-10, residm: 1.070E-07, diffor: null, }
etotal : -2.11466163E+00
entropy : 0.00000000E+00
fermie : 3.37376310E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.13983005E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.13983005E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.13983005E-05, ]
pressure_GPa: -1.5122E+00
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 1.90363 0.73696248
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.044690313850024
Compensation charge over fine fft grid = -0.044693751982189
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35272 -0.06986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06986 50.30782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07837 0.00000 0.00000 -0.19635 0.00000 0.00000
0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.19635 0.00000
0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.19635
0.00000 0.00000 -0.19635 0.00000 0.00000 38.91766 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19635 0.00000 0.00000 38.91766 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19635 0.00000 0.00000 38.91766
Augmentation waves occupancies Rhoij:
1.20409 -0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.79713 0.00000 0.00000 -0.00079 0.00000 0.00000
0.00000 0.00000 0.00000 0.79713 0.00000 0.00000 -0.00079 0.00000
0.00000 0.00000 0.00000 0.00000 0.79713 0.00000 0.00000 -0.00079
0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.830E-10; max= 10.702E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.33738 Average Vxc (hartree)= -0.36611
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00316 0.61003 0.61003 0.61827 0.64088 0.73885
occupation numbers for kpt# 1
2.00000 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 : 8.67144467553138E-01
hartree : 4.32040742670693E-03
xc : -1.08377502609219E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.00563022075654E-01
spherical_terms : 6.50659144847683E-01
internal : -2.10147429350232E+00
'-kT*entropy' : -1.31873346692668E-02
total_energy : -2.11466162817159E+00
total_energy_eV : -5.75428692981896E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.32718945788038E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.46654886600359E-02
spherical_terms : 1.81527514712491E-01
internal : -2.10147436015274E+00
'-kT*entropy' : -1.31873346692668E-02
total_energy_dc : -2.11466169482201E+00
total_energy_dc_eV : -5.75428711118399E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13983005E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13983005E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.13983005E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5122E+00 GPa]
- sigma(1 1)= 1.51218995E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51218995E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51218995E+00 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: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.16681542E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1771 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1084256163660 -2.108E+00 4.371E-06 1.905E-06
ETOT 2 -2.1084256179122 -1.546E-09 9.115E-07 3.606E-07
ETOT 3 -2.1084256181892 -2.770E-10 5.256E-07 6.316E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 2.770E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70069495E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.70069495E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.70069495E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -2.770E-10, res2: 6.316E-10, residm: 5.256E-07, diffor: null, }
etotal : -2.10842562E+00
entropy : 0.00000000E+00
fermie : 3.40529566E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.70069495E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.70069495E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.70069495E-04, ]
pressure_GPa: -5.0036E+00
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 1.90363 0.72763107
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.042069572139028
Compensation charge over fine fft grid = -0.042072808651298
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35267 -0.06874 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06874 50.28369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07832 0.00000 0.00000 -0.19496 0.00000 0.00000
0.00000 0.00000 0.00000 0.07832 0.00000 0.00000 -0.19496 0.00000
0.00000 0.00000 0.00000 0.00000 0.07832 0.00000 0.00000 -0.19496
0.00000 0.00000 -0.19496 0.00000 0.00000 38.85163 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19496 0.00000 0.00000 38.85163 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19496 0.00000 0.00000 38.85163
Augmentation waves occupancies Rhoij:
1.14060 -0.00127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.81552 0.00000 0.00000 -0.00080 0.00000 0.00000
0.00000 0.00000 0.00000 0.81552 0.00000 0.00000 -0.00080 0.00000
0.00000 0.00000 0.00000 0.00000 0.81552 0.00000 0.00000 -0.00080
0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.650E-09; max= 52.562E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.34053 Average Vxc (hartree)= -0.36615
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00307 0.60984 0.60984 0.61824 0.64077 0.73865
occupation numbers for kpt# 1
2.00000 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: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.60821196570701E-01
hartree : 4.32395556412056E-03
xc : -1.08168702892540E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.08256463921639E-01
spherical_terms : 6.41070524974781E-01
internal : -2.10760119720746E+00
'-kT*entropy' : -8.24420981773318E-04
total_energy : -2.10842561818924E+00
total_energy_eV : -5.73731788368051E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.26145356994057E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.48344780781116E-02
spherical_terms : 1.81803018291396E-01
internal : -2.10760345594974E+00
'-kT*entropy' : -8.24420981773318E-04
total_energy_dc : -2.10842787693152E+00
total_energy_dc_eV : -5.73732403003084E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70069495E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.70069495E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.70069495E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0036E+00 GPa]
- sigma(1 1)= 5.00361644E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.00361644E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.00361644E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.58340771E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1147018103288 -2.115E+00 4.384E-06 1.089E-03
ETOT 2 -2.1147018511316 -4.080E-08 9.011E-07 2.586E-04
ETOT 3 -2.1147018869362 -3.580E-08 5.296E-07 7.941E-07
ETOT 4 -2.1147018888411 -1.905E-09 1.791E-07 1.627E-08
ETOT 5 -2.1147018888956 -5.445E-11 1.065E-07 1.548E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 5.445E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.89877435E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.89877435E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.89877435E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -5.445E-11, res2: 1.548E-10, residm: 1.065E-07, diffor: null, }
etotal : -2.11470189E+00
entropy : 0.00000000E+00
fermie : 3.37441856E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.89877435E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.89877435E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.89877435E-05, ]
pressure_GPa: -1.4413E+00
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 1.90363 0.73688797
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.044673964381144
Compensation charge over fine fft grid = -0.044677401255506
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.35273 -0.07002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07002 50.31071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07838 0.00000 0.00000 -0.19659 0.00000 0.00000
0.00000 0.00000 0.00000 0.07838 0.00000 0.00000 -0.19659 0.00000
0.00000 0.00000 0.00000 0.00000 0.07838 0.00000 0.00000 -0.19659
0.00000 0.00000 -0.19659 0.00000 0.00000 38.92677 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19659 0.00000 0.00000 38.92677 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19659 0.00000 0.00000 38.92677
Augmentation waves occupancies Rhoij:
1.20377 -0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.79701 0.00000 0.00000 -0.00079 0.00000 0.00000
0.00000 0.00000 0.00000 0.79701 0.00000 0.00000 -0.00079 0.00000
0.00000 0.00000 0.00000 0.00000 0.79701 0.00000 0.00000 -0.00079
0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.687E-10; max= 10.650E-08
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t22o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.33744 Average Vxc (hartree)= -0.36606
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.00323 0.61010 0.61010 0.61832 0.64095 0.73893
occupation numbers for kpt# 1
2.00000 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: 7, }
comment : Components of total free energy in Hartree
kinetic : 8.67134952905298E-01
hartree : 4.32054791588078E-03
xc : -1.08382121287342E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
local_psp : 3.00643844205350E-01
spherical_terms : 6.50592454742511E-01
internal : -2.10151572241769E+00
'-kT*entropy' : -1.31861664778900E-02
total_energy : -2.11470188889558E+00
total_energy_eV : -5.75439648482046E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.32916795606094E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.25665344377499E-01
xc_dc : 2.44463033202822E-02
spherical_terms : 1.81507413454525E-01
internal : -2.10151579693241E+00
'-kT*entropy' : -1.31861664778900E-02
total_energy_dc : -2.11470196341030E+00
total_energy_dc_eV : -5.75439668758533E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.89877435E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.89877435E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.89877435E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4413E+00 GPa]
- sigma(1 1)= 1.44126893E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.44126893E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.44126893E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
etotal1 -2.1087142373E+00
etotal2 -2.1166270013E+00
etotal3 -2.1168309991E+00
etotal4 -2.1085834229E+00
etotal5 -2.1146616282E+00
etotal6 -2.1084256182E+00
etotal7 -2.1147018889E+00
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
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
iscf 7
istwfk 0 0 7 0 3 2
ixc1 -259
ixc2 -259
ixc3 -259
ixc4 -577
ixc5 -577
ixc6 -318
ixc7 -318
jdtset 1 2 3 4 5 6 7
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem 6
natom 1
nband1 6
nband2 6
nband3 6
nband4 6
nband5 6
nband6 6
nband7 6
ndtset 7
ngfft 12 12 12
ngfftdg 16 16 16
nkpt 6
nstep 20
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
1.999992 1.999992 0.999831 0.000165 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.132636 0.004398 0.000000 0.000000 0.000000
1.998453 1.964600 0.000007 0.000007 0.000007 0.000000
1.812401 1.812401 0.902785 0.216864 0.000000 0.000000
1.999968 1.999949 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000002 0.170616 0.008250 0.000000 0.000000 0.000000
2.009136 2.000507 0.000020 0.000017 0.000017 0.000000
1.760368 1.760368 0.855996 0.260214 0.000000 0.000000
2.000269 2.000432 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
1.999992 1.999992 0.999838 0.000159 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.132753 0.004391 0.000000 0.000000 0.000000
1.998453 1.964586 0.000007 0.000007 0.000007 0.000000
1.812487 1.812487 0.903035 0.216230 0.000000 0.000000
1.999968 1.999949 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
1.999992 1.999992 0.999839 0.000157 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.132750 0.004389 0.000000 0.000000 0.000000
1.998452 1.964584 0.000007 0.000007 0.000007 0.000000
1.812473 1.812473 0.903299 0.216004 0.000000 0.000000
1.999968 1.999949 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 3
occopt2 3
occopt3 4
occopt4 3
occopt5 3
occopt6 3
occopt7 3
pawecutdg 1.00000000E+01 Hartree
prtden 0
prtgsr 0
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 0
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
spgroup 225
strten1 1.7159131723E-04 1.7159131723E-04 1.7159131723E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.1096988130E-05 4.1096988130E-05 4.1096988130E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.1849235746E-05 1.1849235746E-05 1.1849235746E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 1.7106957693E-04 1.7106957693E-04 1.7106957693E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 5.1398300498E-05 5.1398300498E-05 5.1398300498E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 1.7006949481E-04 1.7006949481E-04 1.7006949481E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 4.8987743536E-05 4.8987743536E-05 4.8987743536E-05
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-08 Hartree
tphysel1 0.00000000E+00 Hartree
tphysel2 0.00000000E+00 Hartree
tphysel3 1.58340771E-02 Hartree
tphysel4 0.00000000E+00 Hartree
tphysel5 0.00000000E+00 Hartree
tphysel6 0.00000000E+00 Hartree
tphysel7 0.00000000E+00 Hartree
tsmear1 3.16681542E-03 Hartree
tsmear2 1.58340771E-02 Hartree
tsmear3 4.00000000E-02 Hartree
tsmear4 3.16681542E-03 Hartree
tsmear5 1.58340771E-02 Hartree
tsmear6 3.16681542E-03 Hartree
tsmear7 1.58340771E-02 Hartree
typat 1
useylm 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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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
-
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