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.Version 9.1.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu7.5 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 : Tue 24 Mar 2020.
- ( at 11h20 )
- input file -> tpaw2_1.in
- output file -> tpaw2_1.abo
- root for input files -> tpaw2_1.i
- root for output files -> tpaw2_1.o
- inpspheads : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.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 = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 84 nfft = 1728 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 17.693 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.007 Mbytes ; DEN or POT disk file : 0.414 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 = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 118 nfft = 3375 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 18.623 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.414 Mbytes ; DEN or POT disk file : 0.414 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 = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 153 nfft = 4096 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 19.315 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.832 Mbytes ; DEN or POT disk file : 0.414 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 = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 190 nfft = 4096 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 19.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.275 Mbytes ; DEN or POT disk file : 0.414 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 = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 232 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 20.908 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.777 Mbytes ; DEN or POT disk file : 0.414 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 = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 279 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 21.576 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.340 Mbytes ; DEN or POT disk file : 0.414 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 = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 320 nfft = 8000 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 22.745 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.830 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 370 nfft = 8000 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 23.456 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.428 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 4
-
-outvars: echo values of preprocessed input variables --------
acell 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
amu 5.86900000E+01
ecut1 8.00000000E+00 Hartree
ecut2 1.00000000E+01 Hartree
ecut3 1.20000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.60000000E+01 Hartree
ecut6 1.80000000E+01 Hartree
ecut7 2.00000000E+01 Hartree
ecut8 2.20000000E+01 Hartree
- fftalg 312
getwfk -1
ixc -101130
jdtset 1 2 3 4 5 6 7 8
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 3.99110159E+01
P mkmem 28
natom 1
nband 14
ndtset 8
ngfft1 12 12 12
ngfft2 15 15 15
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 18 18 18
ngfft6 18 18 18
ngfft7 20 20 20
ngfft8 20 20 20
ngfftdg 30 30 30
nkpt 28
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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occopt 7
pawecutdg 4.00000000E+01 Hartree
prtden 0
prteig 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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
tolvrs 1.00000000E-09
tsmear 7.50000000E-03 Hartree
typat 1
useylm 1
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 28.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 8.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 84, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
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 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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)= 8.000 => boxcut(ratio)= 2.00375
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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
2.06180649E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 79.611 79.563
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -36.857204963787 -3.69E+01 3.58E+00 5.32E+02 3.652
ETOT 2 -41.494611633192 -4.64E+00 2.77E-01 4.33E+02 0.000
ETOT 3 -39.875186330215 1.62E+00 6.27E-02 1.89E+02 0.000
ETOT 4 -39.323436444824 5.52E-01 9.77E-02 7.05E+00 0.552
ETOT 5 -39.306389023368 1.70E-02 1.35E-02 1.65E+00 0.289
ETOT 6 -39.310966081149 -4.58E-03 9.89E-04 3.39E+00 0.358
ETOT 7 -39.299790876765 1.12E-02 2.16E-03 9.24E-02 0.409
ETOT 8 -39.300424806689 -6.34E-04 3.01E-04 2.92E-01 0.399
ETOT 9 -39.299847765584 5.77E-04 1.42E-04 2.77E-02 0.379
ETOT 10 -39.299836264549 1.15E-05 9.10E-05 2.40E-03 0.366
ETOT 11 -39.299839066180 -2.80E-06 8.21E-05 3.99E-04 0.352
ETOT 12 -39.299840120634 -1.05E-06 5.16E-05 4.10E-05 0.341
ETOT 13 -39.299840066063 5.46E-08 6.23E-05 1.97E-07 0.342
ETOT 14 -39.299840066535 -4.72E-10 3.75E-05 1.57E-07 0.342
ETOT 15 -39.299840066327 2.08E-10 4.41E-05 2.49E-08 0.342
ETOT 16 -39.299840066434 -1.07E-10 2.57E-05 7.47E-09 0.342
ETOT 17 -39.299840066454 -1.97E-11 2.98E-05 8.77E-11 0.342
At SCF step 17 nres2 = 8.77E-11 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26390348E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.26390348E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.26390348E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: -1.968E-11, res2: 8.769E-11, residm: 2.982E-05, diffor: null, }
etotal : -3.92998401E+01
entropy : 0.00000000E+00
fermie : 2.84242572E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.26390348E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.26390348E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.26390348E-02, ]
pressure_GPa: -3.7185E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.848245 4.498065 9.346310 0.350179
---------------------------------------------------------------------
Sum: 4.848245 4.498065 9.346310 0.350179
Total magnetization (from the atomic spheres): 0.350179
Total magnetization (exact up - dn): 0.341828
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.317841452083841
Compensation charge over fine fft grid = 5.317848166525604
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.31546 0.04298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04298 10.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35018 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.31507 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04727 10.07589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34125 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.45917 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00191 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78613 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.45928 0.00198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00198 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.73651 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.652E-09; max= 29.818E-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= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.28424 Average Vxc (hartree)= -0.42909
Magnetization (Bohr magneton)= 3.41827259E-01
Total spin up = 5.17091363E+00 Total spin down = 4.82908637E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05547 0.20217 0.21827 0.22747 0.24982 0.25932 1.17069 1.27086
1.28405 1.37123 1.50836 1.69784 1.70339 1.86423
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05640 0.21416 0.23085 0.23988 0.26047 0.27035 1.17235 1.26972
1.28651 1.37223 1.51140 1.69824 1.70440 1.86331
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99559 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 : 7.75618383473856E+00
hartree : 3.64870062259174E+00
xc : -1.83565410941845E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.44550390372815E+01
spherical_terms : -2.75146008610860E+00
internal : -3.92983032304035E+01
'-kT*entropy' : -1.53803325185802E-03
total_energy : -3.92998412636554E+01
total_energy_eV : -1.06940306626239E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.12589282515369E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.18645259138135E+00
spherical_terms : -6.57670781204921E+00
internal : -3.92983020332021E+01
'-kT*entropy' : -1.53803325185802E-03
total_energy_dc : -3.92998400664540E+01
total_energy_dc_eV : -1.06940303368489E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26390348E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.26390348E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.26390348E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.7185E+02 GPa]
- sigma(1 1)= 3.71853180E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.71853180E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.71853180E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 118, }
cutoff_energies: {ecut: 10.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10156
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 111.343 111.314
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.525354974395 -3.95E+01 6.21E-03 7.80E+00 0.382
ETOT 2 -39.542560318455 -1.72E-02 8.94E-05 1.50E+01 0.441
ETOT 3 -39.502386884639 4.02E-02 5.95E-03 1.83E-01 0.429
ETOT 4 -39.503086854615 -7.00E-04 5.44E-05 1.90E-02 0.446
ETOT 5 -39.503137823754 -5.10E-05 3.74E-05 1.86E-02 0.467
ETOT 6 -39.503114278479 2.35E-05 4.95E-06 1.29E-03 0.465
ETOT 7 -39.503113031739 1.25E-06 2.15E-06 4.01E-04 0.466
ETOT 8 -39.503112949236 8.25E-08 8.04E-07 7.39E-06 0.465
ETOT 9 -39.503112954093 -4.86E-09 6.90E-07 1.18E-06 0.465
ETOT 10 -39.503112954591 -4.98E-10 2.58E-07 7.96E-08 0.465
ETOT 11 -39.503112954669 -7.82E-11 2.30E-07 1.50E-09 0.465
ETOT 12 -39.503112954670 -8.38E-13 8.57E-08 3.81E-11 0.465
At SCF step 12 nres2 = 3.81E-11 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.63548246E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.63548246E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.63548246E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: -8.384E-13, res2: 3.810E-11, residm: 8.570E-08, diffor: null, }
etotal : -3.95031130E+01
entropy : 0.00000000E+00
fermie : 3.26912729E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.63548246E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.63548246E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.63548246E-03, ]
pressure_GPa: -1.6580E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.869182 4.385927 9.255110 0.483255
---------------------------------------------------------------------
Sum: 4.869182 4.385927 9.255110 0.483255
Total magnetization (from the atomic spheres): 0.483255
Total magnetization (exact up - dn): 0.464988
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.311197653926010
Compensation charge over fine fft grid = 5.311204232248726
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32039 0.04635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04635 10.14537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06349 0.00000 0.00000 6.93560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06349 0.00000 0.00000 6.93560 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06349 0.00000 0.00000 6.93560 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28913 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28913 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28577 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28913 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.31985 0.05293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05293 10.18687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06822 0.00000 0.00000 7.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06822 0.00000 0.00000 7.00084 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06822 0.00000 0.00000 7.00084 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27353 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27353 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27318 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27353 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.48190 0.00265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00265 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.41285 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.41285 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.41285 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81559 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81559 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.83285 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81559 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.49131 0.00282 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00282 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.44655 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.44655 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.44655 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67909 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67909 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.77256 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67909 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.072E-11; max= 85.697E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.32691 Average Vxc (hartree)= -0.43399
Magnetization (Bohr magneton)= 4.64987020E-01
Total spin up = 5.23249351E+00 Total spin down = 4.76750649E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05782 0.22376 0.24340 0.24488 0.27101 0.28333 1.14049 1.24668
1.26778 1.36373 1.50629 1.66089 1.66621 1.72698
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05749 0.24228 0.26265 0.26399 0.28604 0.29876 1.14140 1.24419
1.26966 1.36290 1.51000 1.66099 1.66485 1.72691
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 : 7.63847357235212E+00
hartree : 3.67065196593677E+00
xc : -1.82418420062659E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45665196818377E+01
spherical_terms : -2.75916123605605E+00
internal : -3.95017740351567E+01
'-kT*entropy' : -1.33987356875300E-03
total_energy : -3.95031139087254E+01
total_energy_eV : -1.07493439623563E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.43107992373445E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.20944951946310E+00
spherical_terms : -7.06236903044764E+00
internal : -3.95017730811016E+01
'-kT*entropy' : -1.33987356875300E-03
total_energy_dc : -3.95031129546703E+01
total_energy_dc_eV : -1.07493437027447E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.63548246E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.63548246E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.63548246E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6580E+02 GPa]
- sigma(1 1)= 1.65801590E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.65801590E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.65801590E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 153, }
cutoff_energies: {ecut: 12.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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)= 12.000 => boxcut(ratio)= 2.18141
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 145.806 145.789
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.588659175162 -3.96E+01 9.34E-04 2.09E+00 0.471
ETOT 2 -39.596849608312 -8.19E-03 3.09E-05 5.52E+00 0.563
ETOT 3 -39.582434550840 1.44E-02 1.94E-03 1.10E-01 0.518
ETOT 4 -39.582705691840 -2.71E-04 3.72E-05 8.15E-03 0.519
ETOT 5 -39.582700596249 5.10E-06 4.96E-06 6.32E-04 0.526
ETOT 6 -39.582704729810 -4.13E-06 4.12E-06 3.22E-04 0.531
ETOT 7 -39.582704623095 1.07E-07 1.36E-06 7.78E-05 0.532
ETOT 8 -39.582704514610 1.08E-07 1.34E-06 1.13E-06 0.532
ETOT 9 -39.582704516383 -1.77E-09 4.66E-07 1.73E-07 0.532
ETOT 10 -39.582704516025 3.58E-10 5.24E-07 8.46E-10 0.532
At SCF step 10 nres2 = 8.46E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.47941736E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.47941736E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.47941736E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 3.575E-10, res2: 8.459E-10, residm: 5.245E-07, diffor: null, }
etotal : -3.95827045E+01
entropy : 0.00000000E+00
fermie : 3.45219181E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.47941736E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.47941736E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.47941736E-03, ]
pressure_GPa: -7.2947E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.885069 4.331043 9.216112 0.554026
---------------------------------------------------------------------
Sum: 4.885069 4.331043 9.216112 0.554026
Total magnetization (from the atomic spheres): 0.554026
Total magnetization (exact up - dn): 0.532107
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.288555691988901
Compensation charge over fine fft grid = 5.288564843813696
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32321 0.04505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04505 10.18224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05362 0.00000 0.00000 0.06558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.06558 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.06558 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06558 0.00000 0.00000 7.01099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06558 0.00000 0.00000 7.01099 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06558 0.00000 0.00000 7.01099 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25824 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25824 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25472 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25824 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32254 0.05415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05415 10.23876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05380 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07182 0.00000 0.00000 7.09382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07182 0.00000 0.00000 7.09382 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07182 0.00000 0.00000 7.09382 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24001 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23959 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24001 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.49590 0.00298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00298 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.44206 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.44206 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.44206 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84262 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84262 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86270 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84262 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.50404 0.00318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00318 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.48283 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.48283 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.48283 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68210 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68210 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78258 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68210 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.316E-10; max= 52.447E-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= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.34522 Average Vxc (hartree)= -0.43688
Magnetization (Bohr magneton)= 5.32106167E-01
Total spin up = 5.26605308E+00 Total spin down = 4.73394692E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05882 0.24335 0.26226 0.26270 0.29021 0.30359 1.12637 1.23580
1.25623 1.35879 1.50091 1.62535 1.64343 1.65827
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05807 0.26492 0.28466 0.28519 0.30845 0.32226 1.12746 1.23309
1.25836 1.35737 1.50455 1.62724 1.64151 1.65751
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 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 : 7.63341280310950E+00
hartree : 3.66147935777424E+00
xc : -1.82703159376663E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45801419590333E+01
spherical_terms : -2.80804788056630E+00
internal : -3.95813637274077E+01
'-kT*entropy' : -1.34021287674164E-03
total_energy : -3.95827039402845E+01
total_energy_eV : -1.07710015113581E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.59915480872552E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.19817950262948E+00
spherical_terms : -7.32130515431939E+00
internal : -3.95813643031486E+01
'-kT*entropy' : -1.34021287674164E-03
total_energy_dc : -3.95827045160254E+01
total_energy_dc_eV : -1.07710016680252E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.47941736E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.47941736E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.47941736E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.2947E+01 GPa]
- sigma(1 1)= 7.29469648E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.29469648E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.29469648E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 190, }
cutoff_energies: {ecut: 14.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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)= 14.000 => boxcut(ratio)= 2.01960
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 184.148 184.112
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.614793662101 -3.96E+01 4.94E-04 5.59E-01 0.525
ETOT 2 -39.617813611418 -3.02E-03 3.64E-05 1.79E+00 0.593
ETOT 3 -39.613256063644 4.56E-03 5.87E-04 4.78E-02 0.560
ETOT 4 -39.613343347709 -8.73E-05 1.56E-05 3.14E-03 0.560
ETOT 5 -39.613341426469 1.92E-06 1.61E-06 7.28E-04 0.564
ETOT 6 -39.613345647098 -4.22E-06 1.19E-06 9.64E-04 0.573
ETOT 7 -39.613344007771 1.64E-06 6.65E-07 7.05E-05 0.572
ETOT 8 -39.613343900553 1.07E-07 6.86E-07 2.41E-06 0.572
ETOT 9 -39.613343902140 -1.59E-09 1.50E-06 8.05E-07 0.572
ETOT 10 -39.613343901090 1.05E-09 1.73E-06 8.68E-09 0.572
ETOT 11 -39.613343901129 -3.97E-11 4.16E-06 1.42E-09 0.572
ETOT 12 -39.613343901117 1.23E-11 4.66E-06 1.41E-10 0.572
At SCF step 12 nres2 = 1.41E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97919770E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.97919770E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.97919770E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 1.235E-11, res2: 1.412E-10, residm: 4.656E-06, diffor: null, }
etotal : -3.96133439E+01
entropy : 0.00000000E+00
fermie : 3.52776127E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.97919770E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.97919770E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.97919770E-04, ]
pressure_GPa: -2.9360E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.900656 4.303567 9.204223 0.597089
---------------------------------------------------------------------
Sum: 4.900656 4.303567 9.204223 0.597089
Total magnetization (from the atomic spheres): 0.597089
Total magnetization (exact up - dn): 0.571605
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.269654956258348
Compensation charge over fine fft grid = 5.269660801337001
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32468 0.04295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04295 10.19601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05400 0.00000 0.00000 0.06588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05400 0.00000 0.00000 0.06588 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05400 0.00000 0.00000 0.06588 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06588 0.00000 0.00000 7.04390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06588 0.00000 0.00000 7.04390 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06588 0.00000 0.00000 7.04390 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24398 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24398 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24023 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24398 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32393 0.05456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05456 10.26536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05422 0.00000 0.00000 0.07347 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05422 0.00000 0.00000 0.07347 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05422 0.00000 0.00000 0.07347 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07347 0.00000 0.00000 7.13961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 7.13961 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 7.13961 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22396 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22396 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22354 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22396 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.50393 0.00312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00312 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.45447 0.00000 0.00000 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.45447 0.00000 0.00000 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.45447 0.00000 0.00000 0.00164 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00164 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00164 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00164 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85904 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85904 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87974 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85904 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.51143 0.00334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00334 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.50098 0.00000 0.00000 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.50098 0.00000 0.00000 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.50098 0.00000 0.00000 0.00184 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67967 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67967 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78821 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67967 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.614E-09; max= 46.562E-07
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.35278 Average Vxc (hartree)= -0.43861
Magnetization (Bohr magneton)= 5.71604031E-01
Total spin up = 5.28580202E+00 Total spin down = 4.71419798E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05923 0.25424 0.27320 0.27343 0.30033 0.31176 1.12080 1.23168
1.25033 1.35343 1.49751 1.60793 1.63090 1.64568
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05800 0.27769 0.29766 0.29797 0.32046 0.33247 1.12182 1.22842
1.25248 1.35146 1.50103 1.61051 1.62872 1.64445
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99994 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 : 7.65362916913188E+00
hartree : 3.65026754922369E+00
xc : -1.83125196383187E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45713481419053E+01
spherical_terms : -2.85222389390366E+00
internal : -3.96119617362105E+01
'-kT*entropy' : -1.38446960657388E-03
total_energy : -3.96133462058171E+01
total_energy_eV : -1.07793396958556E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.68392987444915E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.18489864253921E+00
spherical_terms : -7.44995620849504E+00
internal : -3.96119594315104E+01
'-kT*entropy' : -1.38446960657388E-03
total_energy_dc : -3.96133439011169E+01
total_energy_dc_eV : -1.07793390687148E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.97919770E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.97919770E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.97919770E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9360E+01 GPa]
- sigma(1 1)= 2.93598083E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.93598083E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.93598083E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 232, }
cutoff_energies: {ecut: 16.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.13185
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 224.833 224.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.623143739091 -3.96E+01 1.81E-04 1.02E-01 0.579
ETOT 2 -39.623757046815 -6.13E-04 3.33E-03 3.40E-01 0.615
ETOT 3 -39.622913129879 8.44E-04 2.58E-04 1.41E-02 0.600
ETOT 4 -39.622924054978 -1.09E-05 1.24E-04 7.69E-04 0.602
ETOT 5 -39.622925628681 -1.57E-06 5.02E-05 2.18E-04 0.606
ETOT 6 -39.622927321215 -1.69E-06 3.58E-05 1.85E-04 0.613
ETOT 7 -39.622927008443 3.13E-07 1.50E-05 2.37E-06 0.612
ETOT 8 -39.622927016629 -8.19E-09 1.07E-05 8.80E-07 0.612
ETOT 9 -39.622927015493 1.14E-09 4.63E-06 5.82E-08 0.612
ETOT 10 -39.622927015462 3.12E-11 3.25E-06 2.00E-09 0.612
ETOT 11 -39.622927015444 1.75E-11 1.43E-06 2.87E-10 0.612
At SCF step 11 nres2 = 2.87E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.68304456E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.68304456E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.68304456E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 1.745E-11, res2: 2.874E-10, residm: 1.433E-06, diffor: null, }
etotal : -3.96229270E+01
entropy : 0.00000000E+00
fermie : 3.57260753E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.68304456E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.68304456E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.68304456E-04, ]
pressure_GPa: -1.0836E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.919698 4.279896 9.199594 0.639802
---------------------------------------------------------------------
Sum: 4.919698 4.279896 9.199594 0.639802
Total magnetization (from the atomic spheres): 0.639802
Total magnetization (exact up - dn): 0.612058
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.257750401277211
Compensation charge over fine fft grid = 5.257756320932095
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32535 0.04150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04150 10.19911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05416 0.00000 0.00000 0.06564 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05416 0.00000 0.00000 0.06564 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05416 0.00000 0.00000 0.06564 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06564 0.00000 0.00000 7.05377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06564 0.00000 0.00000 7.05377 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06564 0.00000 0.00000 7.05377 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23881 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23881 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23504 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23881 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32454 0.05457 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05457 10.27711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05439 0.00000 0.00000 0.07408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05439 0.00000 0.00000 0.07408 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05439 0.00000 0.00000 0.07408 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07408 0.00000 0.00000 7.15936 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07408 0.00000 0.00000 7.15936 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07408 0.00000 0.00000 7.15936 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21736 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21736 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21689 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21736 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.50980 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00317 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.46262 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.46262 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.46262 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86811 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86811 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89063 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86811 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.51567 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00341 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.51169 0.00000 0.00000 0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.51169 0.00000 0.00000 0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.51169 0.00000 0.00000 0.00189 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67650 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67650 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78674 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67650 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.643E-10; max= 14.326E-07
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.35726 Average Vxc (hartree)= -0.43948
Magnetization (Bohr magneton)= 6.12057492E-01
Total spin up = 5.30602875E+00 Total spin down = 4.69397125E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05931 0.25734 0.27619 0.27646 0.30336 0.31478 1.10784 1.22467
1.23882 1.34821 1.48799 1.57609 1.61466 1.62786
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05791 0.28250 0.30248 0.30283 0.32534 0.33740 1.10926 1.22158
1.24141 1.34604 1.49129 1.58027 1.61245 1.62599
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99991 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 : 7.66636599842238E+00
hartree : 3.64168270896890E+00
xc : -1.83456750823345E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45590957712483E+01
spherical_terms : -2.87489665339904E+00
internal : -3.96215456804148E+01
'-kT*entropy' : -1.38459050571046E-03
total_energy : -3.96229302709205E+01
total_energy_eV : -1.07819476526003E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.71754099952452E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.17492753981056E+00
spherical_terms : -7.50312142972737E+00
internal : -3.96215424249387E+01
'-kT*entropy' : -1.38459050571046E-03
total_energy_dc : -3.96229270154444E+01
total_energy_dc_eV : -1.07819467667402E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.68304456E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.68304456E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.68304456E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0836E+01 GPa]
- sigma(1 1)= 1.08358894E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.08358894E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.08358894E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 279, }
cutoff_energies: {ecut: 18.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00993
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS5_WFK
_setup2: Arith. and geom. avg. npw (full set) are 268.315 268.281
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.626295976070 -3.96E+01 1.16E-04 1.90E-02 0.615
ETOT 2 -39.626409994997 -1.14E-04 2.08E-06 6.03E-02 0.630
ETOT 3 -39.626263038643 1.47E-04 1.86E-05 2.43E-03 0.623
ETOT 4 -39.626266262566 -3.22E-06 8.35E-07 1.38E-04 0.624
ETOT 5 -39.626266470580 -2.08E-07 1.22E-07 5.11E-05 0.626
ETOT 6 -39.626266814950 -3.44E-07 6.18E-08 4.21E-05 0.629
ETOT 7 -39.626266750003 6.49E-08 3.81E-08 5.72E-06 0.628
ETOT 8 -39.626266739337 1.07E-08 1.41E-08 2.84E-07 0.628
ETOT 9 -39.626266739274 6.28E-11 6.61E-09 8.12E-08 0.628
ETOT 10 -39.626266739233 4.15E-11 4.09E-09 7.21E-10 0.628
At SCF step 10 nres2 = 7.21E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08273518E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.08273518E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08273518E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 4.146E-11, res2: 7.209E-10, residm: 4.089E-09, diffor: null, }
etotal : -3.96262667E+01
entropy : 0.00000000E+00
fermie : 3.59004878E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08273518E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.08273518E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.08273518E-04, ]
pressure_GPa: -3.1855E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.927112 4.270245 9.197356 0.656867
---------------------------------------------------------------------
Sum: 4.927112 4.270245 9.197356 0.656867
Total magnetization (from the atomic spheres): 0.656867
Total magnetization (exact up - dn): 0.628053
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.251771094910334
Compensation charge over fine fft grid = 5.251780328414628
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32563 0.04074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04074 10.19991 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05422 0.00000 0.00000 0.06546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05422 0.00000 0.00000 0.06546 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05422 0.00000 0.00000 0.06546 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06546 0.00000 0.00000 7.05730 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06546 0.00000 0.00000 7.05730 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06546 0.00000 0.00000 7.05730 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23682 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23682 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23294 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23682 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32480 0.05453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05453 10.28201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05447 0.00000 0.00000 0.07431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05447 0.00000 0.00000 0.07431 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05447 0.00000 0.00000 0.07431 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07431 0.00000 0.00000 7.16729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07431 0.00000 0.00000 7.16729 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07431 0.00000 0.00000 7.16729 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21472 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21472 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21425 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21472 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.51242 0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00319 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.46612 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.46612 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.46612 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87211 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87211 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89509 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87211 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.51771 0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00344 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.51643 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.51643 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.51643 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00191 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67402 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67402 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78771 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67402 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.211E-12; max= 40.895E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.35900 Average Vxc (hartree)= -0.43989
Magnetization (Bohr magneton)= 6.28052459E-01
Total spin up = 5.31402623E+00 Total spin down = 4.68597377E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05933 0.25858 0.27737 0.27763 0.30440 0.31578 1.10003 1.22105
1.23248 1.34392 1.48153 1.56157 1.60449 1.61728
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05783 0.28451 0.30449 0.30482 0.32706 0.33909 1.10174 1.21812
1.23530 1.34171 1.48469 1.56647 1.60237 1.61522
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99991 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: 6, }
comment : Components of total free energy in Hartree
kinetic : 7.67382505558107E+00
hartree : 3.63715310384664E+00
xc : -1.83622841287792E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45517945812309E+01
spherical_terms : -2.88682803754281E+00
internal : -3.96249073271492E+01
'-kT*entropy' : -1.35483663934935E-03
total_energy : -3.96262621637886E+01
total_energy_eV : -1.07828543067585E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.73082447848287E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.16972193023136E+00
spherical_terms : -7.52497999591976E+00
internal : -3.96249119025935E+01
'-kT*entropy' : -1.35483663934935E-03
total_energy_dc : -3.96262667392329E+01
total_energy_dc_eV : -1.07828555518002E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08273518E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.08273518E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08273518E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1855E+00 GPa]
- sigma(1 1)= 3.18551633E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.18551633E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.18551633E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 320, }
cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.11214
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS6_WFK
_setup2: Arith. and geom. avg. npw (full set) are 314.213 314.202
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.627471078433 -3.96E+01 1.39E-05 3.33E-03 0.630
ETOT 2 -39.627488591057 -1.75E-05 2.92E-07 8.09E-03 0.636
ETOT 3 -39.627469003095 1.96E-05 2.74E-06 2.83E-04 0.634
ETOT 4 -39.627469953873 -9.51E-07 7.37E-08 2.72E-05 0.635
ETOT 5 -39.627470031887 -7.80E-08 2.10E-08 1.36E-05 0.636
ETOT 6 -39.627470094418 -6.25E-08 1.97E-08 4.27E-06 0.637
ETOT 7 -39.627470087643 6.78E-09 2.35E-09 3.13E-07 0.637
ETOT 8 -39.627470086983 6.60E-10 4.62E-10 4.84E-08 0.637
ETOT 9 -39.627470086905 7.82E-11 8.34E-11 5.32E-09 0.637
ETOT 10 -39.627470086911 -5.60E-12 3.52E-11 1.63E-11 0.637
At SCF step 10 nres2 = 1.63E-11 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.11300910E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.11300910E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.11300910E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: -5.599E-12, res2: 1.632E-11, residm: 3.520E-11, diffor: null, }
etotal : -3.96274701E+01
entropy : 0.00000000E+00
fermie : 3.59500440E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.11300910E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.11300910E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.11300910E-06, ]
pressure_GPa: -2.6811E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.931087 4.265035 9.196123 0.666052
---------------------------------------------------------------------
Sum: 4.931087 4.265035 9.196123 0.666052
Total magnetization (from the atomic spheres): 0.666052
Total magnetization (exact up - dn): 0.636737
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.249124702915481
Compensation charge over fine fft grid = 5.249131596601611
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32575 0.04032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04032 10.19977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05424 0.00000 0.00000 0.06532 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05424 0.00000 0.00000 0.06532 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05424 0.00000 0.00000 0.06532 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06532 0.00000 0.00000 7.05815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06532 0.00000 0.00000 7.05815 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06532 0.00000 0.00000 7.05815 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23618 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23618 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23227 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23618 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32490 0.05460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05460 10.28402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05450 0.00000 0.00000 0.07443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05450 0.00000 0.00000 0.07443 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05450 0.00000 0.00000 0.07443 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07443 0.00000 0.00000 7.17021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07443 0.00000 0.00000 7.17021 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07443 0.00000 0.00000 7.17021 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21374 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21374 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21327 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21374 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.51367 0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00319 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.46723 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.46723 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.46723 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87419 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87419 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89722 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87419 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.51861 0.00345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00345 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.51816 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.51816 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.51816 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67257 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67257 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78754 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67257 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.966E-13; max= 35.198E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.35950 Average Vxc (hartree)= -0.44005
Magnetization (Bohr magneton)= 6.36736317E-01
Total spin up = 5.31836816E+00 Total spin down = 4.68163184E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05933 0.25899 0.27776 0.27802 0.30478 0.31613 1.09803 1.21927
1.22983 1.34223 1.47846 1.55507 1.60081 1.61412
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05780 0.28531 0.30531 0.30564 0.32781 0.33983 1.09986 1.21643
1.23280 1.34005 1.48155 1.56033 1.59876 1.61201
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99990 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: 7, }
comment : Components of total free energy in Hartree
kinetic : 7.67779450285930E+00
hartree : 3.63516120555030E+00
xc : -1.83696138977281E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45483762435658E+01
spherical_terms : -2.89270034462581E+00
internal : -3.96261167244801E+01
'-kT*entropy' : -1.35431613549388E-03
total_energy : -3.96274710406156E+01
total_energy_eV : -1.07831832588723E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.73523857808558E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.16744155248831E+00
spherical_terms : -7.53287834144720E+00
internal : -3.96261157707752E+01
'-kT*entropy' : -1.35431613549388E-03
total_energy_dc : -3.96274700869107E+01
total_energy_dc_eV : -1.07831829993559E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.11300910E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.11300910E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.11300910E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6811E-01 GPa]
- sigma(1 1)= 2.68113939E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.68113939E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.68113939E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 370, }
cutoff_energies: {ecut: 22.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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= 20 20 20
ecut(hartree)= 22.000 => boxcut(ratio)= 2.01385
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.bloechl.xml
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
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 617 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 tpaw2_1.o_DS7_WFK
_setup2: Arith. and geom. avg. npw (full set) are 363.083 363.056
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -39.627832565267 -3.96E+01 3.64E-06 4.62E-04 0.637
ETOT 2 -39.627834897163 -2.33E-06 1.01E-07 8.63E-04 0.638
ETOT 3 -39.627832942713 1.95E-06 3.75E-07 2.20E-05 0.638
ETOT 4 -39.627833088404 -1.46E-07 1.16E-08 2.63E-06 0.638
ETOT 5 -39.627833086794 1.61E-09 3.02E-09 9.47E-07 0.638
ETOT 6 -39.627833091414 -4.62E-09 2.00E-09 5.51E-07 0.638
ETOT 7 -39.627833090157 1.26E-09 7.03E-10 7.09E-08 0.638
ETOT 8 -39.627833089858 2.99E-10 2.32E-10 3.48E-09 0.638
ETOT 9 -39.627833089835 2.36E-11 1.09E-10 2.22E-11 0.638
At SCF step 9 nres2 = 2.22E-11 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.32852560E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.32852560E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.32852560E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 2.359E-11, res2: 2.218E-11, residm: 1.089E-10, diffor: null, }
etotal : -3.96278331E+01
entropy : 0.00000000E+00
fermie : 3.59659518E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.32852560E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.32852560E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.32852560E-05, ]
pressure_GPa: 6.8508E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.931564 4.263975 9.195539 0.667589
---------------------------------------------------------------------
Sum: 4.931564 4.263975 9.195539 0.667589
Total magnetization (from the atomic spheres): 0.667589
Total magnetization (exact up - dn): 0.638184
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.248185323262471
Compensation charge over fine fft grid = 5.248192703941859
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.32578 0.04018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04018 10.19973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05424 0.00000 0.00000 0.06528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05424 0.00000 0.00000 0.06528 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05424 0.00000 0.00000 0.06528 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06528 0.00000 0.00000 7.05847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06528 0.00000 0.00000 7.05847 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06528 0.00000 0.00000 7.05847 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23596 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23596 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23203 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23596 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.32493 0.05460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.05460 10.28461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05451 0.00000 0.00000 0.07446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05451 0.00000 0.00000 0.07446 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05451 0.00000 0.00000 0.07446 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07446 0.00000 0.00000 7.17105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07446 0.00000 0.00000 7.17105 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07446 0.00000 0.00000 7.17105 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21345 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21345 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21298 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21345 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.51403 0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00319 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.46757 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.46757 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.46757 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87472 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87472 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89778 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87472 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.51894 0.00345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00345 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.51872 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.51872 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.51872 0.00000 0.00000 0.00192 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67229 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67229 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78758 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67229 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.337E-14; max= 10.892E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.35966 Average Vxc (hartree)= -0.44011
Magnetization (Bohr magneton)= 6.38182967E-01
Total spin up = 5.31909148E+00 Total spin down = 4.68090852E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05932 0.25915 0.27792 0.27817 0.30494 0.31629 1.09704 1.21885
1.22871 1.34159 1.47757 1.55340 1.59859 1.61280
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05778 0.28555 0.30555 0.30588 0.32804 0.34006 1.09894 1.21604
1.23173 1.33941 1.48065 1.55877 1.59660 1.61069
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99989 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: 8, }
comment : Components of total free energy in Hartree
kinetic : 7.67931663359061E+00
hartree : 3.63444114745589E+00
xc : -1.83719232997953E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.45470923627085E+01
spherical_terms : -2.89491760000233E+00
internal : -3.96264789665691E+01
'-kT*entropy' : -1.35370852646884E-03
total_energy : -3.96278326750956E+01
total_energy_eV : -1.07832816646188E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.73665608306800E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.16663095190031E+00
spherical_terms : -7.53547005755085E+00
internal : -3.96264793813084E+01
'-kT*entropy' : -1.35370852646884E-03
total_energy_dc : -3.96278330898349E+01
total_energy_dc_eV : -1.07832817774751E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.32852560E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.32852560E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.32852560E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.8508E-01 GPa]
- sigma(1 1)= -6.85075769E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.85075769E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.85075769E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
amu 5.86900000E+01
ecut1 8.00000000E+00 Hartree
ecut2 1.00000000E+01 Hartree
ecut3 1.20000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.60000000E+01 Hartree
ecut6 1.80000000E+01 Hartree
ecut7 2.00000000E+01 Hartree
ecut8 2.20000000E+01 Hartree
etotal1 -3.9299840066E+01
etotal2 -3.9503112955E+01
etotal3 -3.9582704516E+01
etotal4 -3.9613343901E+01
etotal5 -3.9622927015E+01
etotal6 -3.9626266739E+01
etotal7 -3.9627470087E+01
etotal8 -3.9627833090E+01
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
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 312
getwfk -1
ixc -101130
jdtset 1 2 3 4 5 6 7 8
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 3.99110159E+01
P mkmem 28
natom 1
nband 14
ndtset 8
ngfft1 12 12 12
ngfft2 15 15 15
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 18 18 18
ngfft6 18 18 18
ngfft7 20 20 20
ngfft8 20 20 20
ngfftdg 30 30 30
nkpt 28
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.999784 0.999144
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.954629
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.993248 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
pawecutdg 4.00000000E+01 Hartree
prtden 0
prteig 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
strten1 1.2639034829E-02 1.2639034829E-02 1.2639034829E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.6354824581E-03 5.6354824581E-03 5.6354824581E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 2.4794173561E-03 2.4794173561E-03 2.4794173561E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 9.9791976963E-04 9.9791976963E-04 9.9791976963E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 3.6830445628E-04 3.6830445628E-04 3.6830445628E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 1.0827351756E-04 1.0827351756E-04 1.0827351756E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 9.1130091022E-06 9.1130091022E-06 9.1130091021E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 -2.3285256006E-05 -2.3285256006E-05 -2.3285256006E-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
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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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
tolvrs 1.00000000E-09
tsmear 7.50000000E-03 Hartree
typat 1
useylm 1
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 28.00000
================================================================================
- 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] 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
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 515.1 wall= 149.0
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Calculation completed.
.Delivered 47 WARNINGs and 33 COMMENTs to log file.
+Overall time at end (sec) : cpu= 515.1 wall= 149.0
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