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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t77/t77.abi
- output file -> t77.abo
- root for input files -> t77i
- root for output files -> t77o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 4 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 5 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 6 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 3 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 = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 101 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 6.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 1.40000000E+01 Hartree
- fftalg 512
iscf 3
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
jpawu 1.10247976E-01 Hartree
kptopt 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.69385769E+00
lpawu 2
P mkmem 1
natom 1
nband 12
ndtset 6
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 8
nspden 2
nsppol 2
nstep 15
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 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
occopt 7
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
prtvol 3
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 229
spinmagntarget 4.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 1
usepawu2 -1
usepawu3 2
usepawu4 -2
usepawu5 4
usepawu6 -4
useylm 1
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
- Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 26.00000 16.00000 20120514 znucl, zion, pspdat
7 7 2 0 1061 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.01261267
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1061 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1121 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1249 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.81326310E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.52641564402 -1.24E+02 9.24E+00 1.08E+02 4.000
ETOT 2 -124.79029035714 -1.26E+00 6.52E-04 7.54E+00 4.000
ETOT 3 -124.79264328251 -2.35E-03 7.58E-04 5.87E+00 4.000
ETOT 4 -124.79503569388 -2.39E-03 1.61E-04 5.48E-01 4.000
ETOT 5 -124.79510268068 -6.70E-05 3.88E-06 1.81E-01 4.000
ETOT 6 -124.79512791586 -2.52E-05 1.54E-05 1.11E-02 4.000
ETOT 7 -124.79513440230 -6.49E-06 1.21E-06 2.61E-03 4.000
ETOT 8 -124.79513513145 -7.29E-07 8.84E-08 1.59E-04 4.000
ETOT 9 -124.79513516389 -3.24E-08 6.16E-09 4.77E-06 4.000
ETOT 10 -124.79513516507 -1.18E-09 2.99E-10 6.69E-08 4.000
ETOT 11 -124.79513516508 -1.30E-11 1.92E-12 6.60E-09 4.000
ETOT 12 -124.79513516508 -1.25E-12 1.54E-14 5.61E-10 4.000
ETOT 13 -124.79513516508 1.56E-13 2.58E-14 1.45E-10 4.000
ETOT 14 -124.79513516508 1.05E-12 7.28E-15 1.01E-11 4.000
ETOT 15 -124.79513516508 -1.42E-13 2.55E-16 2.22E-12 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.75775345E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.75775345E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.75775345E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 2.224E-12 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -1.421E-13, res2: 2.224E-12, residm: 2.552E-16, diffor: null, }
etotal : -1.24795135E+02
entropy : 0.00000000E+00
fermie : 3.59291097E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.75775345E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.75775345E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.75775345E-04, ]
pressure_GPa: 1.3998E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.957381 5.204068 14.161449 3.753314
---------------------------------------------------------------------
Sum: 8.957381 5.204068 14.161449 3.753314
Total magnetization (from the atomic spheres): 3.753314
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.759094047123543
Compensation charge over fine fft grid = 9.759082942600140
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.08848 0.24900 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 0.00000
0.24900 0.07047 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 0.00000
0.00000 0.00000 -1.61832 0.00000 0.00000 0.07545 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 -1.61832 0.00000 0.00000 0.07545 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 -1.61832 0.00000 0.00000 0.07545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07545 0.00000 0.00000 0.02079 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 0.07545 0.00000 0.00000 0.02079 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 0.07545 0.00000 0.00000 0.02079 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 0.00000 0.00000 0.00000 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.18283 0.00000 0.00000 0.00000 0.00000 -0.27253 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 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.18283 0.00000 0.00000 0.00000 0.00000 -0.27253
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.27253 0.00000 0.00000 0.00000 0.00000 0.71581 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 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.27253 0.00000 0.00000 0.00000 0.00000 0.71581
max. value= 2.09E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.00016 0.22721 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 0.00000
0.22721 0.07284 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 0.00000
0.00000 0.00000 -1.50195 0.00000 0.00000 0.06051 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 -1.50195 0.00000 0.00000 0.06051 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 -1.50195 0.00000 0.00000 0.06051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06051 0.00000 0.00000 0.02217 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 0.06051 0.00000 0.00000 0.02217 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 0.06051 0.00000 0.00000 0.02217 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 0.00000 0.00000 0.00000 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 0.03866 0.00000 0.00000 0.00000 0.00000 -0.40375 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 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 0.03866 0.00000 0.00000 0.00000 0.00000 -0.40375
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.40375 0.00000 0.00000 0.00000 0.00000 0.88753 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 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.40375 0.00000 0.00000 0.00000 0.00000 0.88753
max. value= 2.00E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99716 -0.02668 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 0.00000
-0.02668 1.85279 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 0.00000
0.00000 0.00000 0.99814 0.00000 0.00000 -0.07318 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 0.99814 0.00000 0.00000 -0.07318 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 0.99814 0.00000 0.00000 -0.07318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07318 0.00000 0.00000 0.00537 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 -0.07318 0.00000 0.00000 0.00537 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 -0.07318 0.00000 0.00000 0.00537 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 0.00000 0.00000 0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414 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 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.00000 0.00000 0.00000 0.00015 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 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519 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 0.00015 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 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519
max. value= 1.85E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99845 -0.02062 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 0.00000
-0.02062 1.74746 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 0.00000
0.00000 0.00000 1.00113 0.00000 0.00000 -0.03387 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 1.00113 0.00000 0.00000 -0.03387 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 1.00113 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 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 0.00000 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 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 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.75E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000
0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000
0.00000 0.00000 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000
0.00000 0.00000 0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00000 0.00000 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414
0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519 0.00000 0.00000
0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519
Atom # 1 - L=2 ONLY - Spin component 2
0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000
0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00000 0.00000
0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.62533
Atom 1. Occ. for lpawu and for spin 2 = 0.88966
=> On atom 1, local Mag. for lpawu is -3.735674
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91006 0.00000 0.00000 0.00000 0.00000
0.00000 0.91006 0.00000 0.00000 0.00000
0.00000 0.00000 0.94758 0.00000 0.00000
0.00000 0.00000 0.00000 0.91006 0.00000
0.00000 0.00000 0.00000 0.00000 0.94758
Occupation matrix for spin 2
0.29655 0.00000 0.00000 0.00000 0.00000
0.00000 0.29655 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.29655 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.115E-18; max= 25.522E-17
0.0000 0.0000 0.0000 1 2.55216E-16 kpt; spin; max resid(k); each band:
1.09E-16 6.80E-19 9.29E-19 4.43E-19 2.55E-16 7.20E-20 7.20E-20 7.20E-20
8.62E-20 8.62E-20 3.66E-19 9.16E-20
0.0000 0.0000 0.0000 2 1.14813E-16 kpt; spin; max resid(k); each band:
4.10E-17 4.07E-18 5.22E-19 8.92E-19 1.15E-16 2.38E-19 2.38E-19 2.38E-19
1.06E-18 1.06E-18 4.15E-21 6.12E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.35929 Average Vxc (hartree)= -0.52052
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.88997 -1.64835 -1.64835 -1.64835 0.00320 0.20359 0.20359 0.20359
0.21181 0.21181 1.19772 1.19772
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.73901 -1.50049 -1.50049 -1.50049 0.04520 0.36083 0.36083 0.36083
0.49112 0.49112 1.22569 1.22569
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8082E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7140E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0247E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0247E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7548E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6943E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5128E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5128E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0534E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0197E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4945E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4945E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 7.0142E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7463E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 8.2372E-06 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 8.2372E-06 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.2966E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.2966E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 2.7233E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 2.7233E-04 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.33324271058212E+00
hartree : 2.39967437320226E+01
xc : -1.17440750088580E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.93535067157660E+01
spherical_terms : 3.87531483025551E+00
internal : -1.24791227002740E+02
'-kT*entropy' : -3.90816234386562E-03
total_energy : -1.24795135165084E+02
total_energy_eV : -3.39584832683767E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.36318959894557E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03044423955591E+01
spherical_terms : -1.09559423315146E+01
internal : -1.24791227267505E+02
'-kT*entropy' : -3.90816234386562E-03
total_energy_dc : -1.24795135429849E+02
total_energy_dc_eV : -3.39584833404231E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.75775345E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.75775345E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.75775345E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3998E+01 GPa]
- sigma(1 1)= -1.39977916E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.39977916E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.39977916E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL (no use of occupation matrix) - experimental
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.52641564402 -1.24E+02 9.24E+00 1.08E+02 4.000
ETOT 2 -124.79029035714 -1.26E+00 6.52E-04 7.54E+00 4.000
ETOT 3 -124.79264328251 -2.35E-03 7.58E-04 5.87E+00 4.000
ETOT 4 -124.79503569388 -2.39E-03 1.61E-04 5.48E-01 4.000
ETOT 5 -124.79510268068 -6.70E-05 3.88E-06 1.81E-01 4.000
ETOT 6 -124.79512791587 -2.52E-05 1.54E-05 1.11E-02 4.000
ETOT 7 -124.79513440230 -6.49E-06 1.21E-06 2.61E-03 4.000
ETOT 8 -124.79513513145 -7.29E-07 8.84E-08 1.59E-04 4.000
ETOT 9 -124.79513516389 -3.24E-08 6.16E-09 4.77E-06 4.000
ETOT 10 -124.79513516507 -1.18E-09 2.99E-10 6.69E-08 4.000
ETOT 11 -124.79513516509 -1.59E-11 1.92E-12 6.60E-09 4.000
ETOT 12 -124.79513516508 3.18E-12 1.54E-14 5.61E-10 4.000
ETOT 13 -124.79513516508 1.85E-13 2.58E-14 1.45E-10 4.000
ETOT 14 -124.79513516509 -2.93E-12 7.28E-15 1.01E-11 4.000
ETOT 15 -124.79513516508 1.83E-12 2.55E-16 2.22E-12 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.75775345E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.75775345E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.75775345E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 2.224E-12 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 1.833E-12, res2: 2.224E-12, residm: 2.553E-16, diffor: null, }
etotal : -1.24795135E+02
entropy : 0.00000000E+00
fermie : 3.59291097E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.75775345E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.75775345E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.75775345E-04, ]
pressure_GPa: 1.3998E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.957381 5.204068 14.161449 3.753314
---------------------------------------------------------------------
Sum: 8.957381 5.204068 14.161449 3.753314
Total magnetization (from the atomic spheres): 3.753314
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.759094047127675
Compensation charge over fine fft grid = 9.759082942604234
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.08848 0.24900 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 0.00000
0.24900 0.07047 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 0.00000
0.00000 0.00000 -1.61832 0.00000 0.00000 0.07545 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 -1.61832 0.00000 0.00000 0.07545 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 -1.61832 0.00000 0.00000 0.07545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07545 0.00000 0.00000 0.02079 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 0.07545 0.00000 0.00000 0.02079 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 0.07545 0.00000 0.00000 0.02079 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 0.00000 0.00000 0.00000 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.18283 0.00000 0.00000 0.00000 0.00000 -0.27253 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 -0.14451 0.00000 0.00000 0.00000 0.00000 -0.29003 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 -0.18283 0.00000 0.00000 0.00000 0.00000 -0.27253
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.27253 0.00000 0.00000 0.00000 0.00000 0.71581 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 -0.29003 0.00000 0.00000 0.00000 0.00000 0.74604 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 -0.27253 0.00000 0.00000 0.00000 0.00000 0.71581
max. value= 2.09E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.00016 0.22721 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 0.00000
0.22721 0.07284 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 0.00000
0.00000 0.00000 -1.50195 0.00000 0.00000 0.06051 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 -1.50195 0.00000 0.00000 0.06051 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 -1.50195 0.00000 0.00000 0.06051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06051 0.00000 0.00000 0.02217 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 0.06051 0.00000 0.00000 0.02217 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 0.06051 0.00000 0.00000 0.02217 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 0.00000 0.00000 0.00000 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 0.03866 0.00000 0.00000 0.00000 0.00000 -0.40375 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 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.37960 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 0.03866 0.00000 0.00000 0.00000 0.00000 -0.40375
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.40375 0.00000 0.00000 0.00000 0.00000 0.88753 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 -0.37960 0.00000 0.00000 0.00000 0.00000 0.83855 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 -0.40375 0.00000 0.00000 0.00000 0.00000 0.88753
max. value= 2.00E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99716 -0.02668 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 0.00000
-0.02668 1.85279 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 0.00000
0.00000 0.00000 0.99814 0.00000 0.00000 -0.07318 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 0.99814 0.00000 0.00000 -0.07318 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 0.99814 0.00000 0.00000 -0.07318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07318 0.00000 0.00000 0.00537 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 -0.07318 0.00000 0.00000 0.00537 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 -0.07318 0.00000 0.00000 0.00537 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 0.00000 0.00000 0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414 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 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 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 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.00000 0.00000 0.00000 0.00015 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 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519 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 0.00015 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 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519
max. value= 1.85E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99845 -0.02062 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 0.00000
-0.02062 1.74746 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 0.00000
0.00000 0.00000 1.00113 0.00000 0.00000 -0.03387 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 1.00113 0.00000 0.00000 -0.03387 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 1.00113 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03387 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 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 0.00000 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 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 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.75E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000
0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000
0.00000 0.00000 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000
0.00000 0.00000 0.00000 1.06902 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00000 0.00000 1.05801 0.00000 0.00000 0.00000 0.00000 -0.07414
0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519 0.00000 0.00000
0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07414 0.00000 0.00000 0.00000 0.00000 0.00519
Atom # 1 - L=2 ONLY - Spin component 2
0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000
0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 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 0.00000 0.35659 0.00000 0.00000 0.00000 0.00000 0.01259 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00000 0.00000
0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 0.01259 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.62533
Atom 1. Occ. for lpawu and for spin 2 = 0.88966
=> On atom 1, local Mag. for lpawu is -3.735674
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91006 0.00000 0.00000 0.00000 0.00000
0.00000 0.91006 0.00000 0.00000 0.00000
0.00000 0.00000 0.94758 0.00000 0.00000
0.00000 0.00000 0.00000 0.91006 0.00000
0.00000 0.00000 0.00000 0.00000 0.94758
Occupation matrix for spin 2
0.29655 0.00000 0.00000 0.00000 0.00000
0.00000 0.29655 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.29655 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.228E-18; max= 25.527E-17
0.0000 0.0000 0.0000 1 2.55274E-16 kpt; spin; max resid(k); each band:
1.09E-16 6.81E-19 9.28E-19 4.43E-19 2.55E-16 7.20E-20 7.20E-20 7.20E-20
8.61E-20 8.61E-20 3.66E-19 9.16E-20
0.0000 0.0000 0.0000 2 1.14901E-16 kpt; spin; max resid(k); each band:
4.10E-17 4.08E-18 3.28E-18 6.39E-19 1.15E-16 2.38E-19 2.38E-19 2.38E-19
1.06E-18 1.06E-18 4.16E-21 6.13E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.35929 Average Vxc (hartree)= -0.52052
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.88997 -1.64835 -1.64835 -1.64835 0.00320 0.20359 0.20359 0.20359
0.21181 0.21181 1.19772 1.19772
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.73901 -1.50049 -1.50049 -1.50049 0.04520 0.36083 0.36083 0.36083
0.49112 0.49112 1.22569 1.22569
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8082E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7140E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0247E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0247E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7548E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6943E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5128E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5128E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0534E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0197E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4945E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4945E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 7.0142E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7463E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 8.2372E-06 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 8.2372E-06 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.2966E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.2966E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 2.7233E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 2.7233E-04 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.33324271054850E+00
hartree : 2.39967437320256E+01
xc : -1.17440750088579E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.93535067157730E+01
spherical_terms : 3.87531483029319E+00
internal : -1.24791227002740E+02
'-kT*entropy' : -3.90816234386670E-03
total_energy : -1.24795135165084E+02
total_energy_eV : -3.39584832683767E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.36318959893210E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03044423955620E+01
spherical_terms : -1.09559423315793E+01
internal : -1.24791227267438E+02
'-kT*entropy' : -3.90816234386670E-03
total_energy_dc : -1.24795135429782E+02
total_energy_dc_eV : -3.39584833404049E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.75775345E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.75775345E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.75775345E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3998E+01 GPa]
- sigma(1 1)= -1.39977916E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.39977916E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.39977916E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: AMF
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.38272194843 -1.23E+02 6.04E+00 8.59E+01 4.000
ETOT 2 -124.84405625670 -1.46E+00 1.44E-04 1.84E+01 4.000
ETOT 3 -124.83506733776 8.99E-03 3.52E-03 3.50E+01 4.000
ETOT 4 -124.85501789864 -2.00E-02 1.12E-03 4.64E-01 4.000
ETOT 5 -124.85506908455 -5.12E-05 3.74E-06 1.31E-01 4.000
ETOT 6 -124.85508558288 -1.65E-05 7.24E-06 9.36E-04 4.000
ETOT 7 -124.85508620459 -6.22E-07 1.28E-07 4.27E-04 4.000
ETOT 8 -124.85508633874 -1.34E-07 1.30E-08 2.92E-05 4.000
ETOT 9 -124.85508634515 -6.41E-09 7.04E-10 2.36E-06 4.000
ETOT 10 -124.85508634558 -4.33E-10 5.10E-11 2.23E-07 4.000
ETOT 11 -124.85508634560 -1.15E-11 1.38E-12 4.86E-08 4.000
ETOT 12 -124.85508634560 -8.64E-12 4.36E-13 3.37E-09 4.000
ETOT 13 -124.85508634560 4.16E-12 1.63E-13 1.65E-10 4.000
ETOT 14 -124.85508634560 -3.48E-12 2.07E-14 1.40E-10 4.000
ETOT 15 -124.85508634560 9.24E-13 1.88E-15 3.63E-11 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.64687819E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.64687819E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.64687819E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 3.630E-11 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 9.237E-13, res2: 3.630E-11, residm: 1.882E-15, diffor: null, }
etotal : -1.24855086E+02
entropy : 0.00000000E+00
fermie : 3.23392899E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.64687819E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.64687819E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.64687819E-04, ]
pressure_GPa: 1.6614E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.941776 5.209570 14.151346 3.732206
---------------------------------------------------------------------
Sum: 8.941776 5.209570 14.151346 3.732206
Total magnetization (from the atomic spheres): 3.732206
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.750434133876825
Compensation charge over fine fft grid = 9.750423038741092
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.09168 0.24974 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 0.00000
0.24974 0.07034 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 0.00000
0.00000 0.00000 -1.62217 0.00000 0.00000 0.07595 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 -1.62217 0.00000 0.00000 0.07595 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 -1.62217 0.00000 0.00000 0.07595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07595 0.00000 0.00000 0.02073 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 0.07595 0.00000 0.00000 0.02073 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 0.07595 0.00000 0.00000 0.02073 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 0.00000 0.00000 0.00000 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.14609 0.00000 0.00000 0.00000 0.00000 -0.28342 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 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.14609 0.00000 0.00000 0.00000 0.00000 -0.28342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.28342 0.00000 0.00000 0.00000 0.00000 0.74536 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 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.28342 0.00000 0.00000 0.00000 0.00000 0.74536
max. value= 2.09E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.00418 0.22819 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 0.00000
0.22819 0.07269 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 0.00000
0.00000 0.00000 -1.50686 0.00000 0.00000 0.06117 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 -1.50686 0.00000 0.00000 0.06117 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 -1.50686 0.00000 0.00000 0.06117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06117 0.00000 0.00000 0.02210 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 0.06117 0.00000 0.00000 0.02210 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 0.06117 0.00000 0.00000 0.02210 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 0.00000 0.00000 0.00000 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 0.00510 0.00000 0.00000 0.00000 0.00000 -0.39008 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 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 0.00510 0.00000 0.00000 0.00000 0.00000 -0.39008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.39008 0.00000 0.00000 0.00000 0.00000 0.86030 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 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.39008 0.00000 0.00000 0.00000 0.00000 0.86030
max. value= 2.00E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99706 -0.02725 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 0.00000
-0.02725 1.85561 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 0.00000
0.00000 0.00000 0.99794 0.00000 0.00000 -0.07565 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 0.99794 0.00000 0.00000 -0.07565 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 0.99794 0.00000 0.00000 -0.07565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07565 0.00000 0.00000 0.00573 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 -0.07565 0.00000 0.00000 0.00573 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 -0.07565 0.00000 0.00000 0.00573 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 0.00000 0.00000 0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320 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 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 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 0.00000 0.00278 0.00000 0.00000 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 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508 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 0.00278 0.00000 0.00000 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 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99833 -0.02138 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 0.00000
-0.02138 1.75181 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 0.00000
0.00000 0.00000 1.00085 0.00000 0.00000 -0.03743 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 1.00085 0.00000 0.00000 -0.03743 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 1.00085 0.00000 0.00000 -0.03743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03743 0.00000 0.00000 0.00140 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 -0.03743 0.00000 0.00000 0.00140 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 -0.03743 0.00000 0.00000 0.00140 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 0.00000 0.00000 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 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 0.00000 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 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 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.75E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000 0.00000
0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000
0.00000 0.00000 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320 0.00000 0.00000
0.00000 0.00000 0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000
0.00000 0.00000 0.00000 0.00000 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320
0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000 0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508 0.00000 0.00000
0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508
Atom # 1 - L=2 ONLY - Spin component 2
0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000
0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 0.00000 0.00000
0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.60675
Atom 1. Occ. for lpawu and for spin 2 = 0.89515
=> On atom 1, local Mag. for lpawu is -3.711591
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.90583 0.00000 0.00000 0.00000 0.00000
0.00000 0.90583 0.00000 0.00000 0.00000
0.00000 0.00000 0.94462 0.00000 0.00000
0.00000 0.00000 0.00000 0.90583 0.00000
0.00000 0.00000 0.00000 0.00000 0.94462
Occupation matrix for spin 2
0.29838 0.00000 0.00000 0.00000 0.00000
0.00000 0.29838 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.29838 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.869E-17; max= 18.820E-16
0.0000 0.0000 0.0000 1 3.31020E-16 kpt; spin; max resid(k); each band:
1.25E-16 6.67E-19 1.16E-18 9.61E-19 3.31E-16 1.36E-19 1.36E-19 1.36E-19
1.46E-18 1.46E-18 3.39E-19 5.56E-19
0.0000 0.0000 0.0000 2 1.88201E-15 kpt; spin; max resid(k); each band:
7.15E-16 3.34E-18 2.02E-18 1.99E-18 1.88E-15 4.25E-18 4.25E-18 4.25E-18
4.31E-18 4.31E-18 5.67E-21 5.80E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.32339 Average Vxc (hartree)= -0.52083
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.89466 -1.65286 -1.65286 -1.65286 0.00243 0.24274 0.24274 0.24274
0.25197 0.25197 1.19747 1.19747
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.74502 -1.50624 -1.50624 -1.50624 0.04576 0.32494 0.32494 0.32494
0.45424 0.45424 1.22677 1.22677
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8062E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7121E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0266E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0266E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7503E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6900E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5163E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5163E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0559E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0221E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4933E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4933E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 6.9447E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6794E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 6.0052E-05 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 6.0052E-05 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.3101E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.3101E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 1.9841E-03 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.9841E-03 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.32929314962362E+00
hartree : 2.39450011405895E+01
xc : -1.17348744318331E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.92801145425329E+01
spherical_terms : 3.78846305186987E+00
internal : -1.24851178183259E+02
'-kT*entropy' : -3.90816234386501E-03
total_energy : -1.24855086345603E+02
total_energy_eV : -3.39747968142365E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.35116756350373E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.02557267453747E+01
spherical_terms : -1.11848283338779E+01
internal : -1.24851177265266E+02
'-kT*entropy' : -3.90816234386501E-03
total_energy_dc : -1.24855085427610E+02
total_energy_dc_eV : -3.39747965644378E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.64687819E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.64687819E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.64687819E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.6614E+01 GPa]
- sigma(1 1)= -1.66136864E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.66136864E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.66136864E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: AMF (no use of occupation matrix) - experimental
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.38272194844 -1.23E+02 6.04E+00 8.59E+01 4.000
ETOT 2 -124.84405625671 -1.46E+00 1.44E-04 1.84E+01 4.000
ETOT 3 -124.83506733776 8.99E-03 3.52E-03 3.50E+01 4.000
ETOT 4 -124.85501789864 -2.00E-02 1.12E-03 4.64E-01 4.000
ETOT 5 -124.85506908456 -5.12E-05 3.74E-06 1.31E-01 4.000
ETOT 6 -124.85508558288 -1.65E-05 7.24E-06 9.36E-04 4.000
ETOT 7 -124.85508620459 -6.22E-07 1.28E-07 4.27E-04 4.000
ETOT 8 -124.85508633874 -1.34E-07 1.30E-08 2.92E-05 4.000
ETOT 9 -124.85508634515 -6.41E-09 7.04E-10 2.36E-06 4.000
ETOT 10 -124.85508634558 -4.31E-10 5.10E-11 2.23E-07 4.000
ETOT 11 -124.85508634560 -1.49E-11 1.38E-12 4.86E-08 4.000
ETOT 12 -124.85508634560 -4.15E-12 4.36E-13 3.37E-09 4.000
ETOT 13 -124.85508634560 5.68E-14 1.63E-13 1.65E-10 4.000
ETOT 14 -124.85508634560 2.02E-12 2.07E-14 1.40E-10 4.000
ETOT 15 -124.85508634560 -5.40E-13 1.88E-15 3.63E-11 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.64687819E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.64687819E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.64687819E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 3.631E-11 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -5.400E-13, res2: 3.631E-11, residm: 1.882E-15, diffor: null, }
etotal : -1.24855086E+02
entropy : 0.00000000E+00
fermie : 3.23392899E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.64687819E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.64687819E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.64687819E-04, ]
pressure_GPa: 1.6614E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.941776 5.209570 14.151346 3.732206
---------------------------------------------------------------------
Sum: 8.941776 5.209570 14.151346 3.732206
Total magnetization (from the atomic spheres): 3.732206
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.750434133853034
Compensation charge over fine fft grid = 9.750423038717434
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.09168 0.24974 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 0.00000
0.24974 0.07034 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 0.00000
0.00000 0.00000 -1.62217 0.00000 0.00000 0.07595 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 -1.62217 0.00000 0.00000 0.07595 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 -1.62217 0.00000 0.00000 0.07595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07595 0.00000 0.00000 0.02073 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 0.07595 0.00000 0.00000 0.02073 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 0.07595 0.00000 0.00000 0.02073 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 0.00000 0.00000 0.00000 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.14609 0.00000 0.00000 0.00000 0.00000 -0.28342 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 -0.10730 0.00000 0.00000 0.00000 0.00000 -0.30115 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 -0.14609 0.00000 0.00000 0.00000 0.00000 -0.28342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.28342 0.00000 0.00000 0.00000 0.00000 0.74536 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 -0.30115 0.00000 0.00000 0.00000 0.00000 0.77597 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 -0.28342 0.00000 0.00000 0.00000 0.00000 0.74536
max. value= 2.09E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.00418 0.22819 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 0.00000
0.22819 0.07269 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 0.00000
0.00000 0.00000 -1.50686 0.00000 0.00000 0.06117 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 -1.50686 0.00000 0.00000 0.06117 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 -1.50686 0.00000 0.00000 0.06117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06117 0.00000 0.00000 0.02210 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 0.06117 0.00000 0.00000 0.02210 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 0.06117 0.00000 0.00000 0.02210 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 0.00000 0.00000 0.00000 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 0.00510 0.00000 0.00000 0.00000 0.00000 -0.39008 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 -0.05744 0.00000 0.00000 0.00000 0.00000 -0.36568 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 0.00510 0.00000 0.00000 0.00000 0.00000 -0.39008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.39008 0.00000 0.00000 0.00000 0.00000 0.86030 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 -0.36568 0.00000 0.00000 0.00000 0.00000 0.81090 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 -0.39008 0.00000 0.00000 0.00000 0.00000 0.86030
max. value= 2.00E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99706 -0.02725 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 0.00000
-0.02725 1.85561 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 0.00000
0.00000 0.00000 0.99794 0.00000 0.00000 -0.07565 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 0.99794 0.00000 0.00000 -0.07565 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 0.99794 0.00000 0.00000 -0.07565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07565 0.00000 0.00000 0.00573 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 -0.07565 0.00000 0.00000 0.00573 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 -0.07565 0.00000 0.00000 0.00573 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 0.00000 0.00000 0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320 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 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 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 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 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 0.00000 0.00278 0.00000 0.00000 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 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508 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 0.00278 0.00000 0.00000 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 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99833 -0.02138 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 0.00000
-0.02138 1.75181 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 0.00000
0.00000 0.00000 1.00085 0.00000 0.00000 -0.03743 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 1.00085 0.00000 0.00000 -0.03743 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 1.00085 0.00000 0.00000 -0.03743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03743 0.00000 0.00000 0.00140 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 -0.03743 0.00000 0.00000 0.00140 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 -0.03743 0.00000 0.00000 0.00140 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 0.00000 0.00000 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 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 0.00000 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 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 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.75E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000 0.00000
0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000
0.00000 0.00000 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320 0.00000 0.00000
0.00000 0.00000 0.00000 1.06585 0.00000 0.00000 0.00000 0.00000 0.00278 0.00000
0.00000 0.00000 0.00000 0.00000 1.05527 0.00000 0.00000 0.00000 0.00000 -0.07320
0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000 0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508 0.00000 0.00000
0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07320 0.00000 0.00000 0.00000 0.00000 0.00508
Atom # 1 - L=2 ONLY - Spin component 2
0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000
0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 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 0.00000 0.35743 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 0.00000 0.00000
0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.60675
Atom 1. Occ. for lpawu and for spin 2 = 0.89515
=> On atom 1, local Mag. for lpawu is -3.711591
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.90583 0.00000 0.00000 0.00000 0.00000
0.00000 0.90583 0.00000 0.00000 0.00000
0.00000 0.00000 0.94462 0.00000 0.00000
0.00000 0.00000 0.00000 0.90583 0.00000
0.00000 0.00000 0.00000 0.00000 0.94462
Occupation matrix for spin 2
0.29838 0.00000 0.00000 0.00000 0.00000
0.00000 0.29838 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.29838 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.871E-17; max= 18.824E-16
0.0000 0.0000 0.0000 1 3.31303E-16 kpt; spin; max resid(k); each band:
1.25E-16 6.67E-19 8.33E-19 9.60E-19 3.31E-16 1.36E-19 1.36E-19 1.36E-19
1.46E-18 1.46E-18 3.39E-19 5.56E-19
0.0000 0.0000 0.0000 2 1.88241E-15 kpt; spin; max resid(k); each band:
7.15E-16 3.34E-18 2.02E-18 1.99E-18 1.88E-15 4.25E-18 4.25E-18 4.25E-18
4.31E-18 4.31E-18 5.67E-21 5.80E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.32339 Average Vxc (hartree)= -0.52083
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.89466 -1.65286 -1.65286 -1.65286 0.00243 0.24274 0.24274 0.24274
0.25197 0.25197 1.19747 1.19747
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.74502 -1.50624 -1.50624 -1.50624 0.04576 0.32494 0.32494 0.32494
0.45424 0.45424 1.22677 1.22677
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8062E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7121E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0266E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0266E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7503E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6900E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5163E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5163E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0559E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0221E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4933E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4933E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 6.9447E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6794E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 6.0052E-05 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 6.0052E-05 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.3101E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.3101E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 1.9841E-03 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.9841E-03 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.32929314964922E+00
hartree : 2.39450011404839E+01
xc : -1.17348744318155E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.92801145423789E+01
spherical_terms : 3.78846305177955E+00
internal : -1.24851178183258E+02
'-kT*entropy' : -3.90816234386498E-03
total_energy : -1.24855086345602E+02
total_energy_eV : -3.39747968142361E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.35116756349009E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.02557267452735E+01
spherical_terms : -1.11848283337723E+01
internal : -1.24851177264923E+02
'-kT*entropy' : -3.90816234386498E-03
total_energy_dc : -1.24855085427267E+02
total_energy_dc_eV : -3.39747965643444E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.64687819E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.64687819E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.64687819E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.6614E+01 GPa]
- sigma(1 1)= -1.66136864E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.66136864E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.66136864E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.73578464765 -1.24E+02 9.24E+00 1.03E+02 4.000
ETOT 2 -125.04625061262 -1.31E+00 6.29E-04 1.82E+00 4.000
ETOT 3 -125.04928093758 -3.03E-03 2.49E-04 2.51E+00 4.000
ETOT 4 -125.05032137066 -1.04E-03 4.23E-05 2.53E-01 4.000
ETOT 5 -125.05042704675 -1.06E-04 1.71E-06 4.72E-02 4.000
ETOT 6 -125.05044159299 -1.45E-05 7.81E-07 5.41E-05 4.000
ETOT 7 -125.05044199511 -4.02E-07 1.65E-09 1.02E-05 4.000
ETOT 8 -125.05044202870 -3.36E-08 8.29E-10 6.76E-07 4.000
ETOT 9 -125.05044203006 -1.35E-09 6.51E-11 6.18E-08 4.000
ETOT 10 -125.05044203008 -1.76E-11 1.38E-12 1.12E-09 4.000
ETOT 11 -125.05044203008 -4.11E-12 6.20E-15 2.91E-10 4.000
ETOT 12 -125.05044203008 9.95E-13 4.09E-15 4.66E-11 4.000
ETOT 13 -125.05044203008 9.95E-13 2.42E-16 5.78E-12 4.000
ETOT 14 -125.05044203008 -1.35E-12 1.35E-16 7.77E-13 4.000
ETOT 15 -125.05044203008 1.42E-14 4.67E-17 2.60E-14 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.18671707E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.18671707E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.18671707E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 2.596E-14 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 1.421E-14, res2: 2.596E-14, residm: 4.675E-17, diffor: null, }
etotal : -1.25050442E+02
entropy : 0.00000000E+00
fermie : 4.87256547E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.18671707E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.18671707E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.18671707E-04, ]
pressure_GPa: 6.4335E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.992405 5.193539 14.185943 3.798866
---------------------------------------------------------------------
Sum: 8.992405 5.193539 14.185943 3.798866
Total magnetization (from the atomic spheres): 3.798866
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.766604395752990
Compensation charge over fine fft grid = 9.766593283705282
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.04382 0.23786 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 0.00000
0.23786 0.07165 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 0.00000
0.00000 0.00000 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.00000 0.00000 0.00000 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.31212 0.00000 0.00000 0.00000 0.00000 -0.25617 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 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.31212 0.00000 0.00000 0.00000 0.00000 -0.25617
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.25617 0.00000 0.00000 0.00000 0.00000 0.60861 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 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.25617 0.00000 0.00000 0.00000 0.00000 0.60861
max. value= 2.04E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.04382 0.23786 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 0.00000
0.23786 0.07165 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 0.00000
0.00000 0.00000 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.00000 0.00000 0.00000 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.16624 0.00000 0.00000 0.00000 0.00000 -0.42003 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 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.16624 0.00000 0.00000 0.00000 0.00000 -0.42003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.42003 0.00000 0.00000 0.00000 0.00000 0.99452 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 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.42003 0.00000 0.00000 0.00000 0.00000 0.99452
max. value= 2.04E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99788 -0.02315 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 0.00000
-0.02315 1.80005 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 0.00000
0.00000 0.00000 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703 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 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 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 0.00000 0.00000 0.00000 0.00067 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 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419 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 0.00067 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 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419
max. value= 1.80E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99788 -0.02315 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 0.00000
-0.02315 1.80005 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 0.00000
0.00000 0.00000 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 0.00000 0.00000 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 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 0.00000 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 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 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.80E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000 0.00000
0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000
0.00000 0.00000 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000
0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000
0.00000 0.00000 0.00000 0.00000 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703
0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419 0.00000 0.00000
0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419
Atom # 1 - L=2 ONLY - Spin component 2
0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000
0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00000 0.00000
0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.67777
Atom 1. Occ. for lpawu and for spin 2 = 0.86966
=> On atom 1, local Mag. for lpawu is -3.808105
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.92222 0.00000 0.00000 0.00000 0.00000
0.00000 0.92222 0.00000 0.00000 0.00000
0.00000 0.00000 0.95555 0.00000 0.00000
0.00000 0.00000 0.00000 0.92222 0.00000
0.00000 0.00000 0.00000 0.00000 0.95555
Occupation matrix for spin 2
0.28989 0.00000 0.00000 0.00000 0.00000
0.00000 0.28989 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.28989 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.541E-19; max= 46.747E-18
0.0000 0.0000 0.0000 1 4.67475E-17 kpt; spin; max resid(k); each band:
1.70E-17 2.16E-19 2.19E-19 1.61E-19 4.67E-17 2.54E-19 2.54E-19 2.54E-19
5.09E-19 5.09E-19 1.55E-20 1.58E-21
0.0000 0.0000 0.0000 2 4.66066E-17 kpt; spin; max resid(k); each band:
1.70E-17 2.50E-19 3.71E-19 2.43E-19 4.66E-17 7.46E-19 7.46E-19 7.46E-19
1.43E-18 1.43E-18 1.14E-21 1.39E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.48726 Average Vxc (hartree)= -0.52187
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81389 -1.57397 -1.57397 -1.57397 0.02290 0.07081 0.07081 0.07081
0.08529 0.08529 1.21037 1.21037
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81389 -1.57397 -1.57397 -1.57397 0.02290 0.48880 0.48880 0.48880
0.60935 0.60935 1.21037 1.21037
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8100E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7158E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0118E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0118E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7583E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6978E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5295E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5295E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0517E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0180E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4764E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4764E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 7.0664E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7976E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 4.7140E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 4.7140E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.2818E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.2818E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 1.5652E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5652E-02 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 8.38515819638439E+00
hartree : 2.40801775269896E+01
xc : -1.16240083895470E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94670123934086E+01
spherical_terms : 3.47809774282286E+00
internal : -1.25046533867735E+02
'-kT*entropy' : -3.90816234386529E-03
total_energy : -1.25050442030079E+02
total_energy_eV : -3.40279557994315E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.41539983723161E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.04334175756879E+01
spherical_terms : -1.05601714853875E+01
internal : -1.25046533984368E+02
'-kT*entropy' : -3.90816234386529E-03
total_energy_dc : -1.25050442146711E+02
total_energy_dc_eV : -3.40279558311689E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.18671707E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.18671707E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.18671707E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.4335E+00 GPa]
- sigma(1 1)= -6.43354265E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.43354265E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.43354265E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 101, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional (no use of occupation matrix) - experimental
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -123.73578464765 -1.24E+02 9.24E+00 1.03E+02 4.000
ETOT 2 -125.04625061262 -1.31E+00 6.29E-04 1.82E+00 4.000
ETOT 3 -125.04928093758 -3.03E-03 2.49E-04 2.51E+00 4.000
ETOT 4 -125.05032137066 -1.04E-03 4.23E-05 2.53E-01 4.000
ETOT 5 -125.05042704675 -1.06E-04 1.71E-06 4.72E-02 4.000
ETOT 6 -125.05044159299 -1.45E-05 7.81E-07 5.41E-05 4.000
ETOT 7 -125.05044199511 -4.02E-07 1.65E-09 1.02E-05 4.000
ETOT 8 -125.05044202870 -3.36E-08 8.29E-10 6.76E-07 4.000
ETOT 9 -125.05044203006 -1.35E-09 6.51E-11 6.18E-08 4.000
ETOT 10 -125.05044203007 -1.64E-11 1.38E-12 1.12E-09 4.000
ETOT 11 -125.05044203008 -4.48E-12 6.20E-15 2.91E-10 4.000
ETOT 12 -125.05044203008 9.09E-13 4.09E-15 4.66E-11 4.000
ETOT 13 -125.05044203008 -2.16E-12 2.42E-16 5.80E-12 4.000
ETOT 14 -125.05044203008 1.29E-12 1.36E-16 7.80E-13 4.000
ETOT 15 -125.05044203008 2.13E-13 4.69E-17 2.60E-14 4.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.18671707E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.18671707E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.18671707E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 2.601E-14 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 2.132E-13, res2: 2.601E-14, residm: 4.688E-17, diffor: null, }
etotal : -1.25050442E+02
entropy : 0.00000000E+00
fermie : 4.87256547E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.18671707E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.18671707E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.18671707E-04, ]
pressure_GPa: 6.4335E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.01261 8.992405 5.193539 14.185943 3.798866
---------------------------------------------------------------------
Sum: 8.992405 5.193539 14.185943 3.798866
Total magnetization (from the atomic spheres): 3.798866
Total magnetization (exact up - dn): 3.999997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.766604395743927
Compensation charge over fine fft grid = 9.766593283696281
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.04382 0.23786 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 0.00000
0.23786 0.07165 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 0.00000
0.00000 0.00000 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.00000 0.00000 0.00000 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.31212 0.00000 0.00000 0.00000 0.00000 -0.25617 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 -0.28147 0.00000 0.00000 0.00000 0.00000 -0.26786 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 -0.31212 0.00000 0.00000 0.00000 0.00000 -0.25617
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.25617 0.00000 0.00000 0.00000 0.00000 0.60861 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 -0.26786 0.00000 0.00000 0.00000 0.00000 0.63327 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 -0.25617 0.00000 0.00000 0.00000 0.00000 0.60861
max. value= 2.04E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.04382 0.23786 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 0.00000
0.23786 0.07165 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 0.00000
0.00000 0.00000 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 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 -1.55960 0.00000 0.00000 0.06784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.06784 0.00000 0.00000 0.02149 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 0.00000 0.00000 0.00000 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.16624 0.00000 0.00000 0.00000 0.00000 -0.42003 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 0.11451 0.00000 0.00000 0.00000 0.00000 -0.40350 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 0.16624 0.00000 0.00000 0.00000 0.00000 -0.42003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.42003 0.00000 0.00000 0.00000 0.00000 0.99452 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 -0.40350 0.00000 0.00000 0.00000 0.00000 0.95271 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 -0.42003 0.00000 0.00000 0.00000 0.00000 0.99452
max. value= 2.04E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99788 -0.02315 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 0.00000
-0.02315 1.80005 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 0.00000
0.00000 0.00000 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703 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 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 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 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 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 0.00000 0.00000 0.00000 0.00067 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 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419 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 0.00067 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 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419
max. value= 1.80E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
0.99788 -0.02315 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 0.00000
-0.02315 1.80005 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 0.00000
0.00000 0.00000 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 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 0.99983 0.00000 0.00000 -0.05145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 -0.05145 0.00000 0.00000 0.00265 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 0.00000 0.00000 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 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 0.00000 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 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 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 0.00000 0.00000 0.00000
max. value= 1.80E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000 0.00000
0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000
0.00000 0.00000 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000
0.00000 0.00000 0.00000 1.08367 0.00000 0.00000 0.00000 0.00000 0.00067 0.00000
0.00000 0.00000 0.00000 0.00000 1.07305 0.00000 0.00000 0.00000 0.00000 -0.06703
0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419 0.00000 0.00000
0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06703 0.00000 0.00000 0.00000 0.00000 0.00419
Atom # 1 - L=2 ONLY - Spin component 2
0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000
0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 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 0.00000 0.35007 0.00000 0.00000 0.00000 0.00000 0.01471 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00000 0.00000
0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00000 0.01471 0.00000 0.00000 0.00000 0.00000 0.00062 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.67777
Atom 1. Occ. for lpawu and for spin 2 = 0.86966
=> On atom 1, local Mag. for lpawu is -3.808105
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.92222 0.00000 0.00000 0.00000 0.00000
0.00000 0.92222 0.00000 0.00000 0.00000
0.00000 0.00000 0.95555 0.00000 0.00000
0.00000 0.00000 0.00000 0.92222 0.00000
0.00000 0.00000 0.00000 0.00000 0.95555
Occupation matrix for spin 2
0.28989 0.00000 0.00000 0.00000 0.00000
0.00000 0.28989 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.28989 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.701E-19; max= 46.884E-18
0.0000 0.0000 0.0000 1 4.68845E-17 kpt; spin; max resid(k); each band:
1.70E-17 2.18E-19 2.21E-19 1.65E-19 4.69E-17 2.54E-19 2.54E-19 2.54E-19
5.08E-19 5.08E-19 1.55E-20 1.58E-21
0.0000 0.0000 0.0000 2 4.67478E-17 kpt; spin; max resid(k); each band:
1.70E-17 2.51E-19 3.71E-19 2.44E-19 4.67E-17 7.46E-19 7.46E-19 7.46E-19
1.43E-18 1.43E-18 1.14E-21 1.39E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t77o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.48726 Average Vxc (hartree)= -0.52187
Magnetization (Bohr magneton)= 4.00000000E+00
Total spin up = 1.00000000E+01 Total spin down = 6.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81389 -1.57397 -1.57397 -1.57397 0.02290 0.07081 0.07081 0.07081
0.08529 0.08529 1.21037 1.21037
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81389 -1.57397 -1.57397 -1.57397 0.02290 0.48880 0.48880 0.48880
0.60935 0.60935 1.21037 1.21037
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.33333 0.33333 0.33333
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8100E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7158E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.0118E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0118E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.7583E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.6978E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.5295E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5295E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.0000E+01
Spin down density [el/Bohr^3]
) Maximum= 1.0517E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0180E+00 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.4764E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 1.4764E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 6.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 7.0664E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7976E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 4.7140E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 4.7140E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 4.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.2818E-01 at reduced coord. 0.6667 0.6667 0.9583
)Next maximum= 4.2818E-01 at reduced coord. 0.2917 0.2917 0.9583
) Minimum= 1.5652E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.5652E-02 at reduced coord. 0.5000 0.7500 0.2500
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.38515819640284E+00
hartree : 2.40801775269811E+01
xc : -1.16240083895455E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94670123933903E+01
spherical_terms : 3.47809774279369E+00
internal : -1.25046533867734E+02
'-kT*entropy' : -3.90816234386410E-03
total_energy : -1.25050442030078E+02
total_energy_eV : -3.40279557994313E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.41539983724317E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.04334175756794E+01
spherical_terms : -1.05601714854454E+01
internal : -1.25046533984532E+02
'-kT*entropy' : -3.90816234386410E-03
total_energy_dc : -1.25050442146876E+02
total_energy_dc_eV : -3.40279558312137E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.18671707E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.18671707E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.18671707E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.4335E+00 GPa]
- sigma(1 1)= -6.43354265E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.43354265E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.43354265E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 1.40000000E+01 Hartree
etotal1 -1.2479513517E+02
etotal2 -1.2479513517E+02
etotal3 -1.2485508635E+02
etotal4 -1.2485508635E+02
etotal5 -1.2505044203E+02
etotal6 -1.2505044203E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
iscf 3
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
jpawu 1.10247976E-01 Hartree
kptopt 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.69385769E+00
lpawu 2
P mkmem 1
natom 1
nband 12
ndtset 6
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 8
nspden 2
nsppol 2
nstep 15
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.333333
0.333333 0.333333 0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
prtvol 3
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 229
spinmagntarget 4.00000000E+00
strten1 -4.7577534519E-04 -4.7577534520E-04 -4.7577534520E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -4.7577534517E-04 -4.7577534517E-04 -4.7577534517E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -5.6468781887E-04 -5.6468781887E-04 -5.6468781887E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -5.6468781874E-04 -5.6468781874E-04 -5.6468781874E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -2.1867170697E-04 -2.1867170697E-04 -2.1867170697E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -2.1867170687E-04 -2.1867170687E-04 -2.1867170687E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 1
usepawu2 -1
usepawu3 2
usepawu4 -2
usepawu5 4
usepawu6 -4
useylm 1
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [2] 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
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 6.2 wall= 6.2
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.2 wall= 6.2
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