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.Version 10.2.4.2 of ABINIT, released Nov 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 : Tue 19 Nov 2024.
- ( at 18h46 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/v9_t89/t89.abi
- output file -> t89.abo
- root for input files -> t89i
- root for output files -> t89o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
DATASET 1 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 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 14.681 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 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 14.681 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 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 14.681 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 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 14.681 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 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 14.681 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 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
istwfk 1
ixc -101130
jdtset 1 2 3 4 5
jpawu 3.67493254E-02 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 24
ndtset 5
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 12
nspden 4
nspinor 2
nstep1 31
nstep2 30
nstep3 32
nstep4 33
nstep5 34
nsym 6
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
pawspnorb 1
pawxcdev1 0
pawxcdev2 1
pawxcdev3 2
pawxcdev4 1
pawxcdev5 2
prtvol 3
ptgroupma 30
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 155
spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
symafm 1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 4
usepawu2 4
usepawu3 4
usepawu4 1
usepawu5 1
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.
================================================================================
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
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: 17, paral_kgb: 0, }
...
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_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.97277064E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 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
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00
ETOT 2 -124.62022769020 -2.205E+00 8.552E-04 1.112E+01
ETOT 3 -124.61837615088 1.852E-03 1.573E-04 1.186E+01
ETOT 4 -124.67112136572 -5.275E-02 2.454E-03 4.630E+00
ETOT 5 -124.67324001985 -2.119E-03 4.162E-03 1.351E-01
ETOT 6 -124.67396741941 -7.274E-04 3.081E-04 6.582E-03
ETOT 7 -124.67409327493 -1.259E-04 2.749E-05 2.283E-03
ETOT 8 -124.67421247399 -1.192E-04 1.268E-04 9.273E-04
ETOT 9 -124.67427326205 -6.079E-05 3.636E-05 3.356E-04
ETOT 10 -124.67431436291 -4.110E-05 4.947E-05 9.479E-05
ETOT 11 -124.67433101298 -1.665E-05 1.937E-05 7.514E-05
ETOT 12 -124.67434691933 -1.591E-05 4.483E-05 6.135E-05
ETOT 13 -124.67435367733 -6.758E-06 1.556E-05 4.278E-05
ETOT 14 -124.67435535897 -1.682E-06 1.105E-05 7.960E-06
ETOT 15 -124.67435566697 -3.080E-07 1.261E-07 1.227E-06
ETOT 16 -124.67435575990 -9.293E-08 9.067E-07 1.123E-06
ETOT 17 -124.67435579871 -3.881E-08 5.031E-07 3.725E-07
ETOT 18 -124.67435583269 -3.398E-08 6.410E-08 1.885E-07
ETOT 19 -124.67435584635 -1.366E-08 1.900E-08 8.221E-08
ETOT 20 -124.67435584926 -2.910E-09 6.196E-09 2.504E-09
ETOT 21 -124.67435585032 -1.056E-09 1.565E-09 2.062E-09
ETOT 22 -124.67435585081 -4.930E-10 1.189E-09 1.152E-09
ETOT 23 -124.67435585102 -2.052E-10 1.790E-10 9.038E-10
ETOT 24 -124.67435585112 -1.077E-10 9.761E-10 1.704E-10
ETOT 25 -124.67435585113 -1.104E-11 3.648E-12 4.990E-11
ETOT 26 -124.67435585114 -3.524E-12 8.434E-13 2.216E-11
ETOT 27 -124.67435585114 -7.390E-13 2.367E-12 2.651E-12
ETOT 28 -124.67435585114 -5.826E-13 3.150E-13 2.068E-12
ETOT 29 -124.67435585114 -4.263E-13 1.245E-12 4.268E-13
ETOT 30 -124.67435585114 -3.695E-13 5.090E-14 1.756E-13
ETOT 31 -124.67435585114 -1.421E-13 1.976E-13 8.487E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99012973E-04 sigma(3 2)= -8.84139562E-04
sigma(2 2)= -4.99012973E-04 sigma(3 1)= -8.84139562E-04
sigma(3 3)= -4.99012973E-04 sigma(2 1)= -8.84139562E-04
scprqt: WARNING -
nstep= 31 was not enough SCF cycles to converge;
density residual= 8.487E-14 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: 8.487E-14, residm: 1.976E-13, diffor: null, }
etotal : -1.24674356E+02
entropy : 0.00000000E+00
fermie : 3.36882327E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.99012973E-04, -8.84139562E-04, -8.84139562E-04, ]
- [ -8.84139562E-04, -4.99012973E-04, -8.84139562E-04, ]
- [ -8.84139562E-04, -8.84139562E-04, -4.99012973E-04, ]
pressure_GPa: 1.4681E+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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 14.440041 2.183136 2.183136 2.183136
---------------------------------------------------------------------
Total magnetization (spheres) 2.183136 2.183136 2.183136
Total magnetization (exact) 2.297966 2.297966 2.297966
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.579912328592801
Compensation charge over fine fft grid = 8.579851173774449
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.37791 0.24342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00455 -0.00455 0.00000 -0.00455 0.00000 0.00383 0.00383 0.00000 0.00383 0.00000
0.24342 0.06956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00072 0.00000 0.00072 0.00000 -0.00053 -0.00053 0.00000 -0.00053 0.00000
0.00000 0.00000 -1.76679 -0.00391 -0.00391 0.15415 0.00381 0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00391 -1.76679 -0.00391 0.00381 0.15415 0.00381 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00391 -0.00391 -1.76679 0.00381 0.00381 0.15415 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.15415 0.00381 0.00381 2.95094 -0.00245 -0.00245 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00381 0.15415 0.00381 -0.00245 2.95094 -0.00245 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00381 0.00381 0.15415 -0.00245 -0.00245 2.95094 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
-0.00455 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.27344 -0.00268 0.00618 -0.00268 0.00000 -0.21026 0.00214 -0.00295 0.00214 0.00000
-0.00455 0.00072 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00268 -0.27108 -0.00002 -0.00215 0.00674 0.00214 -0.21089 0.00065 0.00200 -0.00293
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00618 -0.00002 -0.27051 -0.00002 0.00000 -0.00295 0.00065 -0.21059 0.00065 0.00000
-0.00455 0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00268 -0.00215 -0.00002 -0.27108 -0.00674 0.00214 0.00200 0.00065 -0.21089 0.00293
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00674 0.00000 -0.00674 -0.27164 0.00000 -0.00293 0.00000 0.00293 -0.21029
0.00383 -0.00053 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.21026 0.00214 -0.00295 0.00214 0.00000 0.54105 -0.00170 0.00446 -0.00170 0.00000
0.00383 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00214 -0.21089 0.00065 0.00200 -0.00293 -0.00170 0.54288 0.00015 -0.00129 0.00495
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00295 0.00065 -0.21059 0.00065 0.00000 0.00446 0.00015 0.54326 0.00015 0.00000
0.00383 -0.00053 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00214 0.00200 0.00065 -0.21089 0.00293 -0.00170 -0.00129 0.00015 0.54288 -0.00495
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00293 0.00000 0.00293 -0.21029 0.00000 0.00495 0.00000 -0.00495 0.54239
max. value= 2.95E+00, min. value= -2.38E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01836 0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.02372 -0.00000 -0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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Atom # 1 - Component dwn-dwn
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Atom # 1 - Component up-dwn
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Atom # 1 - Component dwn-up
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Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
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Atom # 1 - Component magn (x)
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Atom # 1 - Component magn (y)
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-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00194 -0.00194 0.00127 0.00000 -0.00074 0.00003 -0.00003 -0.00006 -0.00000 0.00003
-0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00033 0.00014 0.00023 0.00318 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00000
max. value= 1.80E-01, min. value= -1.80E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00108 0.00012 -0.00108 -0.00000 -0.00005 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00168 -0.00159 0.00017 -0.00159 -0.00000 0.00039 0.00039 -0.00004 0.00039 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
-0.00114 -0.00168 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.43794 0.10271 0.02581 0.10271 0.00000 0.00492 0.00088 -0.00160 0.00088 -0.00000
-0.00108 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.10271 0.40996 -0.04519 0.09674 0.00758 0.00110 0.00395 0.00199 0.00056 -0.00091
0.00012 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.02581 -0.04519 0.60560 -0.04519 -0.00000 0.00087 0.00035 -0.03488 0.00035 0.00000
-0.00108 -0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.10271 0.09674 -0.04519 0.40996 -0.00758 0.00110 0.00056 0.00199 0.00395 0.00091
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00758 -0.00000 -0.00758 0.62010 -0.00000 0.00130 0.00000 -0.00130 -0.03569
-0.00005 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00492 0.00110 0.00087 0.00110 -0.00000 0.00006 0.00001 -0.00005 0.00001 0.00000
-0.00004 0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00088 0.00395 0.00035 0.00056 0.00130 0.00001 0.00004 -0.00003 0.00000 -0.00008
-0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00160 0.00199 -0.03488 0.00199 0.00000 -0.00005 -0.00003 0.00201 -0.00003 -0.00000
-0.00004 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00088 0.00056 0.00035 0.00395 -0.00130 0.00001 0.00000 -0.00003 0.00004 0.00008
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00091 0.00000 0.00091 -0.03569 0.00000 -0.00008 -0.00000 0.00008 0.00205
max. value= 6.20E-01, min. value= -4.52E-02
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00014 -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 -0.00005 0.00000 0.00005 0.00022 0.00000 0.00001 -0.00000 -0.00001 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00135 0.00001 0.00001 0.00626 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00135 -0.00000 -0.00000 -0.00626 -0.00001 -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 -0.00001 -0.00001 0.00626 -0.00000 -0.00000 -0.00013 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 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
0.00000 0.00000 -0.00626 0.00001 0.00001 0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.18003 0.00000 -0.18003 -0.08076 0.00000 0.00227 -0.00000 -0.00227 0.00637
0.00003 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.18003 -0.00000 -0.00065 0.16233 0.00061 -0.00194 0.00034 -0.00027 0.00342 -0.00019
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00065 0.00000 -0.00065 0.00371 -0.00000 -0.00011 0.00000 0.00011 -0.00027
-0.00003 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.18003 -0.16233 0.00065 0.00000 0.00061 0.00194 -0.00342 0.00027 -0.00034 -0.00019
-0.00014 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.08076 -0.00061 -0.00371 -0.00061 0.00000 -0.00147 -0.00018 0.00022 -0.00018 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00194 0.00000 -0.00194 0.00147 0.00000 0.00003 -0.00000 -0.00003 -0.00007
0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00227 -0.00034 0.00011 0.00342 0.00018 -0.00003 0.00000 -0.00001 0.00005 -0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00000 -0.00027 -0.00022 0.00000 0.00001 -0.00000 -0.00001 0.00002
-0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00227 -0.00342 -0.00011 0.00034 0.00018 0.00003 -0.00005 0.00001 -0.00000 -0.00001
0.00001 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00637 0.00019 0.00027 0.00019 0.00000 0.00007 0.00001 -0.00002 0.00001 0.00000
max. value= 1.80E-01, min. value= -1.80E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43247 -0.17311 -0.04808 -0.17311 0.00000 0.01607 -0.00299 0.00341 -0.00299 0.00000
-0.17311 1.43247 0.02404 -0.17311 -0.04164 -0.00299 0.01607 -0.00170 -0.00299 0.00295
-0.04808 0.02404 1.07496 0.02404 0.00000 0.00041 -0.00021 -0.06203 -0.00021 0.00000
-0.17311 -0.17311 0.02404 1.43247 0.04164 -0.00299 -0.00299 -0.00170 0.01607 -0.00295
0.00000 -0.04164 0.00000 0.04164 1.07496 0.00000 0.00036 0.00000 -0.00036 -0.06203
0.01607 -0.00299 0.00041 -0.00299 0.00000 0.00020 -0.00003 -0.00002 -0.00003 0.00000
-0.00299 0.01607 -0.00021 -0.00299 0.00036 -0.00003 0.00020 0.00001 -0.00003 -0.00001
0.00341 -0.00170 -0.06203 -0.00170 0.00000 -0.00002 0.00001 0.00358 0.00001 0.00000
-0.00299 -0.00299 -0.00021 0.01607 -0.00036 -0.00003 -0.00003 0.00001 0.00020 0.00001
0.00000 0.00295 0.00000 -0.00295 -0.06203 0.00000 -0.00001 0.00000 0.00001 0.00358
=== IMAGINARY PART:
-0.00000 -0.30145 -0.00000 0.30145 0.04925 -0.00000 -0.00330 -0.00000 0.00330 -0.00226
0.30145 -0.00000 -0.04265 -0.30145 -0.02463 0.00330 -0.00000 0.00196 -0.00330 0.00113
0.00000 0.04265 -0.00000 -0.04265 -0.00662 0.00000 0.00161 0.00000 -0.00161 0.00043
-0.30145 0.30145 0.04265 -0.00000 -0.02463 -0.00330 0.00330 -0.00196 -0.00000 0.00113
-0.04925 0.02463 0.00662 0.02463 0.00000 -0.00186 0.00093 -0.00043 0.00093 -0.00000
0.00000 -0.00330 -0.00000 0.00330 0.00186 -0.00000 -0.00003 -0.00000 0.00003 -0.00010
0.00330 0.00000 -0.00161 -0.00330 -0.00093 0.00003 0.00000 0.00009 -0.00003 0.00005
0.00000 -0.00196 -0.00000 0.00196 0.00043 0.00000 -0.00009 -0.00000 0.00009 -0.00003
-0.00330 0.00330 0.00161 0.00000 -0.00093 -0.00003 0.00003 -0.00009 0.00000 0.00005
0.00226 -0.00113 -0.00043 -0.00113 0.00000 0.00010 -0.00005 0.00003 -0.00005 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.40996 0.10271 0.02916 0.09674 -0.03535 0.00395 0.00110 -0.00178 0.00056 0.00127
0.10271 0.43794 -0.01291 0.10271 0.02236 0.00088 0.00492 0.00080 0.00088 -0.00138
0.02916 -0.01291 0.61648 0.01603 0.00628 0.00095 -0.00044 -0.03549 -0.00131 -0.00035
0.09674 0.10271 0.01603 0.40996 -0.04292 0.00056 0.00110 -0.00021 0.00395 0.00218
-0.03535 0.02236 0.00628 -0.04292 0.60922 0.00096 0.00076 -0.00035 -0.00035 -0.03509
0.00395 0.00088 0.00095 0.00056 0.00096 0.00004 0.00001 -0.00006 0.00000 -0.00006
0.00110 0.00492 -0.00044 0.00110 0.00076 0.00001 0.00006 0.00003 0.00001 -0.00004
-0.00178 0.00080 -0.03549 -0.00021 -0.00035 -0.00006 0.00003 0.00204 0.00008 0.00002
0.00056 0.00088 -0.00131 0.00395 -0.00035 0.00000 0.00001 0.00008 0.00004 0.00002
0.00127 -0.00138 -0.00035 0.00218 -0.03509 -0.00006 -0.00004 0.00002 0.00002 0.00202
=== IMAGINARY PART:
0.00000 0.18003 -0.00085 -0.16233 0.00026 -0.00034 0.00194 0.00003 -0.00342 0.00033
-0.18003 -0.00000 0.06994 0.18003 0.04038 -0.00227 0.00000 -0.00551 0.00227 -0.00318
0.00085 -0.06994 0.00000 0.00020 0.00371 0.00010 0.00127 -0.00002 0.00021 -0.00023
0.16233 -0.18003 -0.00020 -0.00000 -0.00087 0.00342 -0.00194 0.00030 0.00034 -0.00014
-0.00026 -0.04038 -0.00371 0.00087 -0.00000 0.00018 0.00074 0.00026 -0.00000 0.00002
0.00034 0.00227 -0.00010 -0.00342 -0.00018 -0.00000 0.00003 0.00001 -0.00005 0.00002
-0.00194 -0.00000 -0.00127 0.00194 -0.00074 -0.00003 -0.00000 0.00006 0.00003 0.00003
-0.00003 0.00551 0.00002 -0.00030 -0.00026 -0.00001 -0.00006 -0.00000 -0.00002 0.00002
0.00342 -0.00227 -0.00021 -0.00034 0.00000 0.00005 -0.00003 0.00002 0.00000 -0.00000
-0.00033 0.00318 0.00023 0.00014 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.40996 0.09674 0.02916 0.10271 0.03535 0.00395 0.00056 -0.00178 0.00110 -0.00127
0.09674 0.40996 0.01603 0.10271 0.04292 0.00056 0.00395 -0.00021 0.00110 -0.00218
0.02916 0.01603 0.61648 -0.01291 -0.00628 0.00095 -0.00131 -0.03549 -0.00044 0.00035
0.10271 0.10271 -0.01291 0.43794 -0.02236 0.00088 0.00088 0.00080 0.00492 0.00138
0.03535 0.04292 -0.00628 -0.02236 0.60922 -0.00096 0.00035 0.00035 -0.00076 -0.03509
0.00395 0.00056 0.00095 0.00088 -0.00096 0.00004 0.00000 -0.00006 0.00001 0.00006
0.00056 0.00395 -0.00131 0.00088 0.00035 0.00000 0.00004 0.00008 0.00001 -0.00002
-0.00178 -0.00021 -0.03549 0.00080 0.00035 -0.00006 0.00008 0.00204 0.00003 -0.00002
0.00110 0.00110 -0.00044 0.00492 -0.00076 0.00001 0.00001 0.00003 0.00006 0.00004
-0.00127 -0.00218 0.00035 0.00138 -0.03509 0.00006 -0.00002 -0.00002 0.00004 0.00202
=== IMAGINARY PART:
-0.00000 0.16233 0.00085 -0.18003 0.00026 0.00034 0.00342 -0.00003 -0.00194 0.00033
-0.16233 0.00000 0.00020 0.18003 -0.00087 -0.00342 -0.00034 -0.00030 0.00194 -0.00014
-0.00085 -0.00020 -0.00000 0.06994 0.00371 -0.00010 -0.00021 0.00002 -0.00127 -0.00023
0.18003 -0.18003 -0.06994 0.00000 0.04038 0.00227 -0.00227 0.00551 -0.00000 -0.00318
-0.00026 0.00087 -0.00371 -0.04038 0.00000 0.00018 -0.00000 0.00026 0.00074 -0.00002
-0.00034 0.00342 0.00010 -0.00227 -0.00018 0.00000 0.00005 -0.00001 -0.00003 0.00002
-0.00342 0.00034 0.00021 0.00227 0.00000 -0.00005 -0.00000 -0.00002 0.00003 -0.00000
0.00003 0.00030 -0.00002 -0.00551 -0.00026 0.00001 0.00002 0.00000 0.00006 0.00002
0.00194 -0.00194 0.00127 0.00000 -0.00074 0.00003 -0.00003 -0.00006 -0.00000 0.00003
-0.00033 0.00014 0.00023 0.00318 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.43794 0.10271 0.02581 0.10271 0.00000 0.00492 0.00088 -0.00160 0.00088 -0.00000
0.10271 0.40996 -0.04519 0.09674 0.00758 0.00110 0.00395 0.00199 0.00056 -0.00091
0.02581 -0.04519 0.60560 -0.04519 -0.00000 0.00087 0.00035 -0.03488 0.00035 0.00000
0.10271 0.09674 -0.04519 0.40996 -0.00758 0.00110 0.00056 0.00199 0.00395 0.00091
0.00000 0.00758 -0.00000 -0.00758 0.62010 -0.00000 0.00130 0.00000 -0.00130 -0.03569
0.00492 0.00110 0.00087 0.00110 -0.00000 0.00006 0.00001 -0.00005 0.00001 0.00000
0.00088 0.00395 0.00035 0.00056 0.00130 0.00001 0.00004 -0.00003 0.00000 -0.00008
-0.00160 0.00199 -0.03488 0.00199 0.00000 -0.00005 -0.00003 0.00201 -0.00003 -0.00000
0.00088 0.00056 0.00035 0.00395 -0.00130 0.00001 0.00000 -0.00003 0.00004 0.00008
-0.00000 -0.00091 0.00000 0.00091 -0.03569 0.00000 -0.00008 -0.00000 0.00008 0.00205
=== IMAGINARY PART:
-0.00000 0.18003 0.00000 -0.18003 -0.08076 0.00000 0.00227 -0.00000 -0.00227 0.00637
-0.18003 -0.00000 -0.00065 0.16233 0.00061 -0.00194 0.00034 -0.00027 0.00342 -0.00019
-0.00000 0.00065 0.00000 -0.00065 0.00371 -0.00000 -0.00011 0.00000 0.00011 -0.00027
0.18003 -0.16233 0.00065 0.00000 0.00061 0.00194 -0.00342 0.00027 -0.00034 -0.00019
0.08076 -0.00061 -0.00371 -0.00061 0.00000 -0.00147 -0.00018 0.00022 -0.00018 -0.00000
-0.00000 0.00194 0.00000 -0.00194 0.00147 0.00000 0.00003 -0.00000 -0.00003 -0.00007
-0.00227 -0.00034 0.00011 0.00342 0.00018 -0.00003 0.00000 -0.00001 0.00005 -0.00001
0.00000 0.00027 -0.00000 -0.00027 -0.00022 0.00000 0.00001 -0.00000 -0.00001 0.00002
0.00227 -0.00342 -0.00011 0.00034 0.00018 0.00003 -0.00005 0.00001 -0.00000 -0.00001
-0.00637 0.00019 0.00027 0.00019 0.00000 0.00007 0.00001 -0.00002 0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21874402E+01
local Mag. y is 0.21874402E+01
local Mag. z is 0.21874402E+01
norm of Mag. is 0.37887575E+01
(along mag axis) occ. for majority spin is = 4.71533
(along mag axis) occ. for minority spin is = 0.92658
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.80767, -0.00000) ( -0.03012, -0.05247) ( -0.01006, -0.00000) ( -0.03012, 0.05247) ( 0.00000, -0.01461) (
( -0.03012, 0.05247) ( 0.79574, -0.00000) ( -0.00924, -0.01881) ( -0.03262, -0.06045) ( -0.01526, -0.01044) (
( -0.01006, 0.00000) ( -0.00924, 0.01881) ( 0.75452, -0.00000) ( -0.00924, -0.01881) ( -0.00000, -0.00131) (
( -0.03012, -0.05247) ( -0.03262, 0.06045) ( -0.00924, 0.01881) ( 0.79574, 0.00000) ( 0.01526, -0.01044) (
( 0.00000, 0.01461) ( -0.01526, 0.01044) ( -0.00000, 0.00131) ( 0.01526, 0.01044) ( 0.76102, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42946, 0.00000) ( -0.11890, -0.20791) ( -0.03262, -0.00000) ( -0.11890, 0.20791) ( -0.00000, 0.05743) (
( -0.11890, 0.20791) ( 0.44139, 0.00000) ( 0.03058, -0.01827) ( -0.11640, -0.19992) ( -0.02170, -0.01096) (
( -0.03262, 0.00000) ( 0.03058, 0.01827) ( 0.21075, -0.00000) ( 0.03058, -0.01827) ( 0.00000, -0.00466) (
( -0.11890, -0.20791) ( -0.11640, 0.19992) ( 0.03058, 0.01827) ( 0.44139, -0.00000) ( 0.02170, -0.01096) (
( -0.00000, -0.05743) ( -0.02170, 0.01096) ( 0.00000, 0.00466) ( 0.02170, 0.01096) ( 0.20425, -0.00000) (
Occupation matrix for component up-dwn
( 0.17717, -0.17717) ( 0.11412, 0.03583) ( 0.01310, -0.01310) ( -0.03583, -0.11412) ( -0.01554, -0.01554) (
( -0.02534, -0.11961) ( 0.18911, -0.17717) ( -0.00555, 0.02402) ( 0.12211, 0.03333) ( 0.00941, -0.00085) (
( 0.01238, -0.01238) ( -0.00573, -0.03836) ( 0.27676, -0.27676) ( 0.03836, 0.00573) ( 0.00449, 0.00449) (
( 0.11961, 0.02534) ( -0.03333, -0.12211) ( -0.02402, 0.00555) ( 0.17717, -0.18911) ( -0.00085, 0.00941) (
( -0.01574, -0.01574) ( 0.01013, -0.03686) ( 0.00114, 0.00114) ( -0.03686, 0.01013) ( 0.27351, -0.27351) (
Occupation matrix for component dwn-up
( 0.17717, 0.17717) ( -0.02534, 0.11961) ( 0.01238, 0.01238) ( 0.11961, -0.02534) ( -0.01574, 0.01574) (
( 0.11412, -0.03583) ( 0.18911, 0.17717) ( -0.00573, 0.03836) ( -0.03333, 0.12211) ( 0.01013, 0.03686) (
( 0.01310, 0.01310) ( -0.00555, -0.02402) ( 0.27676, 0.27676) ( -0.02402, -0.00555) ( 0.00114, -0.00114) (
( -0.03583, 0.11412) ( 0.12211, -0.03333) ( 0.03836, -0.00573) ( 0.17717, 0.18911) ( -0.03686, -0.01013) (
( -0.01554, 0.01554) ( 0.00941, 0.00085) ( 0.00449, -0.00449) ( -0.00085, -0.00941) ( 0.27351, 0.27351) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.79895, 0.00000) ( -0.02844, -0.02844) ( 0.00000, -0.00618) ( 0.00876, -0.00876) ( -0.02332, 0.00000) (
( -0.02844, 0.02844) ( 0.85619, 0.00000) ( 0.00676, 0.00676) ( 0.00000, 0.03262) ( 0.05415, -0.05415) (
( 0.00000, 0.00618) ( 0.00676, -0.00676) ( 0.75452, -0.00000) ( 0.01984, 0.01984) ( -0.00000, -0.00804) (
( 0.00876, 0.00876) ( 0.00000, -0.03262) ( 0.01984, -0.01984) ( 0.73528, 0.00000) ( -0.01358, -0.01358) (
( -0.02332, -0.00000) ( 0.05415, 0.05415) ( -0.00000, 0.00804) ( -0.01358, 0.01358) ( 0.76973, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.25943, -0.00000) ( -0.14707, -0.14707) ( 0.00000, -0.01977) ( 0.03914, -0.03914) ( -0.11260, -0.00000) (
( -0.14707, 0.14707) ( 0.64131, -0.00000) ( 0.03454, 0.03454) ( 0.00000, 0.11640) ( 0.17973, -0.17973) (
( 0.00000, 0.01977) ( 0.03454, -0.03454) ( 0.21075, -0.00000) ( -0.00870, -0.00870) ( -0.00000, -0.02636) (
( 0.03914, 0.03914) ( 0.00000, -0.11640) ( -0.00870, 0.00870) ( 0.24147, -0.00000) ( -0.04987, -0.04987) (
( -0.11260, 0.00000) ( 0.17973, 0.17973) ( -0.00000, 0.02636) ( -0.04987, 0.04987) ( 0.37428, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.22524, -0.22524) ( 0.07726, 0.00000) ( 0.01007, 0.01007) ( 0.00000, 0.02570) ( 0.06380, -0.06380) (
( 0.00000, -0.11020) ( 0.10542, -0.10542) ( -0.03397, 0.00000) ( -0.03842, -0.03842) ( 0.00000, 0.12902) (
( -0.00558, -0.00558) ( 0.00000, 0.00811) ( 0.27676, -0.27676) ( -0.05425, 0.00000) ( 0.01193, 0.01193) (
( -0.02450, 0.00000) ( 0.05036, 0.05036) ( 0.00000, -0.00785) ( 0.26086, -0.26086) ( 0.02619, 0.00000) (
( 0.03253, -0.03253) ( -0.15099, 0.00000) ( -0.00846, -0.00846) ( 0.00000, -0.04596) ( 0.22544, -0.22544) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.22524, 0.22524) ( 0.00000, 0.11020) ( -0.00558, 0.00558) ( -0.02450, 0.00000) ( 0.03253, 0.03253) (
( 0.07726, 0.00000) ( 0.10542, 0.10542) ( 0.00000, -0.00811) ( 0.05036, -0.05036) ( -0.15099, 0.00000) (
( 0.01007, -0.01007) ( -0.03397, 0.00000) ( 0.27676, 0.27676) ( 0.00000, 0.00785) ( -0.00846, 0.00846) (
( -0.00000, -0.02570) ( -0.03842, 0.03842) ( -0.05425, 0.00000) ( 0.26086, 0.26086) ( -0.00000, 0.04596) (
( 0.06380, 0.06380) ( 0.00000, -0.12902) ( 0.01193, -0.01193) ( 0.02619, 0.00000) ( 0.22544, 0.22544) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.706, -0.000) ( -0.052, -0.052) ( 0.000, 0.021) ( 0.014, -0.014) ( -0.267, 0.267) ( -0.109, -0.000) ( 0.051, 0.051) ( -0.000, 0.020) ( 0.024, -0.024) ( -0.047, 0.000) (
( -0.052, 0.052) ( 0.631, 0.000) ( -0.089, -0.089) ( -0.000, -0.095) ( 0.000, 0.098) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) (
( 0.000, -0.021) ( -0.089, 0.089) ( 0.500, -0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( -0.000, -0.096) ( -0.162, 0.162) ( -0.262, -0.000) ( 0.149, 0.149) ( -0.000, 0.041) (
( 0.014, 0.014) ( -0.000, 0.095) ( -0.126, 0.126) ( 0.426, -0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, -0.000) ( 0.208, 0.208) (
( -0.267, -0.267) ( 0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.259, -0.000) ( -0.031, -0.031) ( 0.000, 0.054) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) (
( -0.109, -0.000) ( -0.041, -0.041) ( -0.000, 0.096) ( 0.147, -0.147) ( -0.031, 0.031) ( 0.735, -0.000) ( 0.079, 0.079) ( 0.000, 0.065) ( 0.128, -0.128) ( -0.145, 0.000) (
( 0.051, -0.051) ( -0.309, -0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( 0.000, -0.054) ( 0.079, -0.079) ( 0.436, 0.000) ( 0.150, 0.150) ( -0.000, 0.051) ( 0.028, -0.028) (
( 0.000, -0.020) ( 0.147, -0.147) ( -0.262, -0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( -0.000, -0.065) ( 0.150, -0.150) ( 0.496, -0.000) ( 0.151, 0.151) ( -0.000, 0.023) (
( 0.024, 0.024) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, 0.000) ( -0.072, 0.000) ( 0.128, 0.128) ( -0.000, -0.051) ( 0.151, -0.151) ( 0.684, 0.000) ( 0.089, 0.089) (
( -0.047, 0.000) ( -0.047, -0.047) ( 0.000, -0.041) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( -0.000, -0.023) ( 0.089, -0.089) ( 0.770, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.840E-15; max= 19.762E-14
0.0000 0.0000 0.0000 1 1.97617E-13 kpt; spin; max resid(k); each band:
1.56E-17 1.45E-17 5.53E-18 5.52E-18 5.78E-18 5.74E-18 7.78E-20 7.77E-20
6.96E-18 9.26E-18 1.34E-15 1.84E-15 8.23E-14 2.32E-15 1.13E-13 3.57E-16
1.98E-13 2.94E-15 1.80E-15 3.50E-16 3.22E-19 5.19E-19 4.26E-19 3.28E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 8.6165E-27; max dE/dt= 8.6165E-27; 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 t89o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.33688 Average Vxc (hartree)= -0.46086
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.85242 -2.85241 -1.63582 -1.63582 -1.58243 -1.58243 -1.57241 -1.57241
0.01872 0.01875 0.12899 0.16006 0.16042 0.18832 0.18995 0.28266
0.42167 0.42294 0.49972 0.50190 1.20799 1.20799 1.20799 1.20799
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5456E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4929E+00 at reduced coord. 0.0000 0.0417 0.0000
) Minimum= 3.0633E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.0633E-02 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4013E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.4013E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.2980E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4013E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.4013E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.2980E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4013E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.4013E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.2980E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.5272E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.2979E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9844E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 5.9844E-04 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 3.9812E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.2349E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 5.2349E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9536E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.9536E-02 at reduced coord. 0.2500 0.7500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.18495232861673E+01
hartree : 2.42110300523611E+01
xc : -3.40623133716222E+00
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
local_psp : -6.64074955403924E+01
spherical_terms : -1.12225968797881E+01
internal : -1.24674355889513E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24674355889513E+02
total_energy_eV : -3.39256175560780E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.41382864951202E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
xc_dc : -2.31803230104273E+01
spherical_terms : -7.65716087489362E+00
internal : -1.24674355851140E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24674355851140E+02
total_energy_dc_eV : -3.39256175456361E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99012973E-04 sigma(3 2)= -8.84139562E-04
sigma(2 2)= -4.99012973E-04 sigma(3 1)= -8.84139562E-04
sigma(3 3)= -4.99012973E-04 sigma(2 1)= -8.84139562E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4681E+01 GPa]
- sigma(1 1)= -1.46814661E+01 sigma(3 2)= -2.60122796E+01
- sigma(2 2)= -1.46814661E+01 sigma(3 1)= -2.60122796E+01
- sigma(3 3)= -1.46814661E+01 sigma(2 1)= -2.60122796E+01
================================================================================
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
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: 17, paral_kgb: 0, }
...
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_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 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
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00
ETOT 2 -124.61989616455 -2.205E+00 8.554E-04 1.117E+01
ETOT 3 -124.61800462152 1.892E-03 1.591E-04 1.194E+01
ETOT 4 -124.67060800863 -5.260E-02 2.602E-03 4.690E+00
ETOT 5 -124.67268090750 -2.073E-03 4.368E-03 1.367E-01
ETOT 6 -124.67340000029 -7.191E-04 3.068E-04 6.524E-03
ETOT 7 -124.67352739912 -1.274E-04 2.790E-05 2.198E-03
ETOT 8 -124.67364373345 -1.163E-04 1.192E-04 8.721E-04
ETOT 9 -124.67370501980 -6.129E-05 6.724E-05 3.340E-04
ETOT 10 -124.67374179140 -3.677E-05 4.732E-05 8.228E-05
ETOT 11 -124.67375564599 -1.385E-05 5.943E-06 6.939E-05
ETOT 12 -124.67376915654 -1.351E-05 3.129E-05 1.869E-05
ETOT 13 -124.67377528834 -6.132E-06 1.014E-05 2.219E-05
ETOT 14 -124.67377720365 -1.915E-06 3.654E-06 2.806E-06
ETOT 15 -124.67377775505 -5.514E-07 4.075E-06 9.723E-07
ETOT 16 -124.67377788144 -1.264E-07 7.372E-08 6.419E-07
ETOT 17 -124.67377795315 -7.171E-08 5.837E-07 2.355E-07
ETOT 18 -124.67377798088 -2.773E-08 6.317E-08 1.848E-07
ETOT 19 -124.67377798502 -4.135E-09 3.141E-09 4.244E-08
ETOT 20 -124.67377798782 -2.803E-09 5.275E-09 5.221E-09
ETOT 21 -124.67377798847 -6.466E-10 1.772E-09 1.345E-09
ETOT 22 -124.67377798886 -3.908E-10 1.933E-09 3.674E-10
ETOT 23 -124.67377798892 -6.035E-11 8.681E-11 1.728E-10
ETOT 24 -124.67377798894 -2.470E-11 1.732E-10 4.677E-11
ETOT 25 -124.67377798894 1.066E-12 1.726E-11 1.449E-11
ETOT 26 -124.67377798894 1.705E-12 4.188E-12 4.485E-12
ETOT 27 -124.67377798895 -5.429E-12 5.863E-13 1.542E-12
ETOT 28 -124.67377798895 -6.537E-13 1.121E-13 6.092E-13
ETOT 29 -124.67377798895 3.553E-13 6.922E-13 2.392E-13
ETOT 30 -124.67377798895 -2.842E-13 1.452E-13 6.144E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98410008E-04 sigma(3 2)= -8.87593332E-04
sigma(2 2)= -4.98410008E-04 sigma(3 1)= -8.87593332E-04
sigma(3 3)= -4.98410008E-04 sigma(2 1)= -8.87593332E-04
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
density residual= 6.144E-14 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: -2.842E-13, res2: 6.144E-14, residm: 1.452E-13, diffor: null, }
etotal : -1.24673778E+02
entropy : 0.00000000E+00
fermie : 3.36810027E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.98410008E-04, -8.87593332E-04, -8.87593332E-04, ]
- [ -8.87593332E-04, -4.98410008E-04, -8.87593332E-04, ]
- [ -8.87593332E-04, -8.87593332E-04, -4.98410008E-04, ]
pressure_GPa: 1.4664E+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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 14.439851 2.183731 2.183731 2.183731
---------------------------------------------------------------------
Total magnetization (spheres) 2.183731 2.183731 2.183731
Total magnetization (exact) 2.298424 2.298424 2.298424
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.579703209899055
Compensation charge over fine fft grid = 8.579641997734457
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.37808 0.24345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00481 -0.00481 0.00000 -0.00481 0.00000 0.00403 0.00403 0.00000 0.00403 0.00000
0.24345 0.06957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 0.00076 0.00000 0.00076 0.00000 -0.00055 -0.00055 0.00000 -0.00055 0.00000
0.00000 0.00000 -1.76696 -0.00414 -0.00414 0.15433 0.00395 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00414 -1.76696 -0.00414 0.00395 0.15433 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00414 -0.00414 -1.76696 0.00395 0.00395 0.15433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.15433 0.00395 0.00395 2.95108 -0.00252 -0.00252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00395 0.15433 0.00395 -0.00252 2.95108 -0.00252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Atom # 1 - Component dwn-dwn
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Atom # 1 - Component up-dwn
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Atom # 1 - Component dwn-up
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Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
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Atom # 1 - Component magn (x)
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Atom # 1 - Component magn (y)
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max. value= 6.16E-01, min. value= -3.58E-02
=== IMAGINARY PART:
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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00005 0.00020 0.00000 -0.00011 0.00001 -0.00001 -0.00005 -0.00000 0.00003
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00000 -0.00135 -0.00001 -0.00001 -0.00626 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00135 0.00000 0.00001 0.00626 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.16209 0.00004 -0.18056 0.00086 0.00035 0.00352 0.00002 -0.00205 0.00025
-0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16209 0.00000 -0.00072 0.18056 -0.00046 -0.00352 -0.00035 -0.00020 0.00205 -0.00014
-0.00013 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00072 -0.00000 0.06814 0.00327 -0.00012 -0.00022 0.00003 -0.00127 -0.00020
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18056 -0.18056 -0.06814 -0.00000 0.03934 0.00241 -0.00241 0.00539 -0.00000 -0.00311
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00046 -0.00327 -0.03934 0.00000 0.00018 0.00001 0.00023 0.00073 -0.00003
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00352 0.00012 -0.00241 -0.00018 0.00000 0.00006 -0.00001 -0.00003 0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00352 0.00035 0.00022 0.00241 -0.00001 -0.00006 -0.00000 -0.00002 0.00003 -0.00000
0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00020 -0.00003 -0.00539 -0.00023 0.00001 0.00002 -0.00000 0.00006 0.00001
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00205 -0.00205 0.00127 0.00000 -0.00073 0.00003 -0.00003 -0.00006 0.00000 0.00003
-0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00014 0.00020 0.00311 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000
max. value= 1.81E-01, min. value= -1.81E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00114 0.00012 -0.00114 -0.00000 -0.00005 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00170 -0.00160 0.00017 -0.00160 -0.00000 0.00040 0.00039 -0.00004 0.00039 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.43793 0.10304 0.02329 0.10304 0.00000 0.00489 0.00066 -0.00155 0.00066 -0.00000
-0.00114 -0.00160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10304 0.40975 -0.04387 0.09603 0.00778 0.00091 0.00391 0.00198 0.00034 -0.00099
0.00012 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02329 -0.04387 0.60657 -0.04387 0.00000 0.00074 0.00044 -0.03522 0.00044 0.00000
-0.00114 -0.00160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10304 0.09603 -0.04387 0.40975 -0.00778 0.00091 0.00034 0.00198 0.00391 0.00099
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00778 0.00000 -0.00778 0.61975 -0.00000 0.00117 0.00000 -0.00117 -0.03595
-0.00005 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00489 0.00091 0.00074 0.00091 -0.00000 0.00006 0.00001 -0.00004 0.00001 0.00000
-0.00004 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00391 0.00044 0.00034 0.00117 0.00001 0.00004 -0.00003 -0.00000 -0.00007
-0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00155 0.00198 -0.03522 0.00198 0.00000 -0.00004 -0.00003 0.00204 -0.00003 -0.00000
-0.00004 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00034 0.00044 0.00391 -0.00117 0.00001 -0.00000 -0.00003 0.00004 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00099 0.00000 0.00099 -0.03595 0.00000 -0.00007 -0.00000 0.00007 0.00209
max. value= 6.20E-01, min. value= -4.39E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 0.00015 -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 -0.00005 0.00000 0.00005 0.00023 0.00000 0.00001 -0.00000 -0.00001 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00135 0.00001 0.00001 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00135 -0.00000 -0.00000 -0.00626 -0.00001 -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 -0.00001 -0.00001 0.00626 0.00000 -0.00000 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 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
0.00000 0.00000 -0.00626 0.00001 0.00001 0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.18056 0.00000 -0.18056 -0.07868 0.00000 0.00241 0.00000 -0.00241 0.00622
0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18056 -0.00000 -0.00076 0.16209 -0.00040 -0.00205 0.00035 -0.00022 0.00352 -0.00011
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00076 -0.00000 -0.00076 0.00327 -0.00000 -0.00010 -0.00000 0.00010 -0.00024
-0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18056 -0.16209 0.00076 0.00000 -0.00040 0.00205 -0.00352 0.00022 -0.00035 -0.00011
-0.00015 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07868 0.00040 -0.00327 0.00040 0.00000 -0.00147 -0.00020 0.00018 -0.00020 0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00205 0.00000 -0.00205 0.00147 -0.00000 0.00003 -0.00000 -0.00003 -0.00007
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00241 -0.00035 0.00010 0.00352 0.00020 -0.00003 0.00000 -0.00001 0.00006 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00022 0.00000 -0.00022 -0.00018 0.00000 0.00001 -0.00000 -0.00001 0.00001
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00241 -0.00352 -0.00010 0.00035 0.00020 0.00003 -0.00006 0.00001 -0.00000 -0.00002
0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00622 0.00011 0.00024 0.00011 -0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000
max. value= 1.81E-01, min. value= -1.81E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43276 -0.17337 -0.04618 -0.17337 0.00000 0.01649 -0.00360 0.00299 -0.00360 0.00000
-0.17337 1.43276 0.02309 -0.17337 -0.03999 -0.00360 0.01649 -0.00150 -0.00360 0.00259
-0.04618 0.02309 1.07445 0.02309 0.00000 0.00013 -0.00007 -0.06247 -0.00007 0.00000
-0.17337 -0.17337 0.02309 1.43276 0.03999 -0.00360 -0.00360 -0.00150 0.01649 -0.00259
0.00000 -0.03999 0.00000 0.03999 1.07445 -0.00000 0.00012 0.00000 -0.00012 -0.06247
0.01649 -0.00360 0.00013 -0.00360 -0.00000 0.00022 -0.00004 -0.00000 -0.00004 0.00000
-0.00360 0.01649 -0.00007 -0.00360 0.00012 -0.00004 0.00022 0.00000 -0.00004 -0.00000
0.00299 -0.00150 -0.06247 -0.00150 0.00000 -0.00000 0.00000 0.00364 0.00000 0.00000
-0.00360 -0.00360 -0.00007 0.01649 -0.00012 -0.00004 -0.00004 0.00000 0.00022 0.00000
0.00000 0.00259 0.00000 -0.00259 -0.06247 0.00000 -0.00000 0.00000 0.00000 0.00364
=== IMAGINARY PART:
-0.00000 -0.30195 -0.00000 0.30195 0.04735 -0.00000 -0.00351 0.00000 0.00351 -0.00208
0.30195 -0.00000 -0.04101 -0.30195 -0.02368 0.00351 -0.00000 0.00180 -0.00351 0.00104
0.00000 0.04101 -0.00000 -0.04101 -0.00633 -0.00000 0.00161 0.00000 -0.00161 0.00040
-0.30195 0.30195 0.04101 -0.00000 -0.02368 -0.00351 0.00351 -0.00180 -0.00000 0.00104
-0.04735 0.02368 0.00633 0.02368 0.00000 -0.00186 0.00093 -0.00040 0.00093 -0.00000
0.00000 -0.00351 0.00000 0.00351 0.00186 0.00000 -0.00004 -0.00000 0.00004 -0.00010
0.00351 0.00000 -0.00161 -0.00351 -0.00093 0.00004 0.00000 0.00009 -0.00004 0.00005
-0.00000 -0.00180 -0.00000 0.00180 0.00040 0.00000 -0.00009 -0.00000 0.00009 -0.00003
-0.00351 0.00351 0.00161 0.00000 -0.00093 -0.00004 0.00004 -0.00009 -0.00000 0.00005
0.00208 -0.00104 -0.00040 -0.00104 0.00000 0.00010 -0.00005 0.00003 -0.00005 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.40975 0.10304 0.02867 0.09603 -0.03410 0.00391 0.00091 -0.00185 0.00034 0.00122
0.10304 0.43793 -0.01164 0.10304 0.02017 0.00066 0.00489 0.00077 0.00066 -0.00134
0.02867 -0.01164 0.61646 0.01520 0.00571 0.00079 -0.00037 -0.03577 -0.00123 -0.00032
0.09603 0.10304 0.01520 0.40975 -0.04188 0.00034 0.00091 -0.00013 0.00391 0.00221
-0.03410 0.02017 0.00571 -0.04188 0.60987 0.00097 0.00064 -0.00032 -0.00020 -0.03541
0.00391 0.00066 0.00079 0.00034 0.00097 0.00004 0.00001 -0.00005 -0.00000 -0.00006
0.00091 0.00489 -0.00037 0.00091 0.00064 0.00001 0.00006 0.00002 0.00001 -0.00004
-0.00185 0.00077 -0.03577 -0.00013 -0.00032 -0.00005 0.00002 0.00208 0.00008 0.00002
0.00034 0.00066 -0.00123 0.00391 -0.00020 -0.00000 0.00001 0.00008 0.00004 0.00001
0.00122 -0.00134 -0.00032 0.00221 -0.03541 -0.00006 -0.00004 0.00002 0.00001 0.00205
=== IMAGINARY PART:
0.00000 0.18056 -0.00004 -0.16209 0.00086 -0.00035 0.00205 -0.00002 -0.00352 0.00025
-0.18056 -0.00000 0.06814 0.18056 0.03934 -0.00241 0.00000 -0.00539 0.00241 -0.00311
0.00004 -0.06814 0.00000 -0.00072 0.00327 0.00012 0.00127 -0.00003 0.00022 -0.00020
0.16209 -0.18056 0.00072 -0.00000 -0.00046 0.00352 -0.00205 0.00020 0.00035 -0.00014
-0.00086 -0.03934 -0.00327 0.00046 -0.00000 0.00018 0.00073 0.00023 0.00001 0.00003
0.00035 0.00241 -0.00012 -0.00352 -0.00018 -0.00000 0.00003 0.00001 -0.00006 0.00002
-0.00205 -0.00000 -0.00127 0.00205 -0.00073 -0.00003 0.00000 0.00006 0.00003 0.00003
0.00002 0.00539 0.00003 -0.00020 -0.00023 -0.00001 -0.00006 0.00000 -0.00002 0.00001
0.00352 -0.00241 -0.00022 -0.00035 -0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00000
-0.00025 0.00311 0.00020 0.00014 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.40975 0.09603 0.02867 0.10304 0.03410 0.00391 0.00034 -0.00185 0.00091 -0.00122
0.09603 0.40975 0.01520 0.10304 0.04188 0.00034 0.00391 -0.00013 0.00091 -0.00221
0.02867 0.01520 0.61646 -0.01164 -0.00571 0.00079 -0.00123 -0.03577 -0.00037 0.00032
0.10304 0.10304 -0.01164 0.43793 -0.02017 0.00066 0.00066 0.00077 0.00489 0.00134
0.03410 0.04188 -0.00571 -0.02017 0.60987 -0.00097 0.00020 0.00032 -0.00064 -0.03541
0.00391 0.00034 0.00079 0.00066 -0.00097 0.00004 -0.00000 -0.00005 0.00001 0.00006
0.00034 0.00391 -0.00123 0.00066 0.00020 -0.00000 0.00004 0.00008 0.00001 -0.00001
-0.00185 -0.00013 -0.03577 0.00077 0.00032 -0.00005 0.00008 0.00208 0.00002 -0.00002
0.00091 0.00091 -0.00037 0.00489 -0.00064 0.00001 0.00001 0.00002 0.00006 0.00004
-0.00122 -0.00221 0.00032 0.00134 -0.03541 0.00006 -0.00001 -0.00002 0.00004 0.00205
=== IMAGINARY PART:
-0.00000 0.16209 0.00004 -0.18056 0.00086 0.00035 0.00352 0.00002 -0.00205 0.00025
-0.16209 0.00000 -0.00072 0.18056 -0.00046 -0.00352 -0.00035 -0.00020 0.00205 -0.00014
-0.00004 0.00072 -0.00000 0.06814 0.00327 -0.00012 -0.00022 0.00003 -0.00127 -0.00020
0.18056 -0.18056 -0.06814 -0.00000 0.03934 0.00241 -0.00241 0.00539 -0.00000 -0.00311
-0.00086 0.00046 -0.00327 -0.03934 0.00000 0.00018 0.00001 0.00023 0.00073 -0.00003
-0.00035 0.00352 0.00012 -0.00241 -0.00018 0.00000 0.00006 -0.00001 -0.00003 0.00002
-0.00352 0.00035 0.00022 0.00241 -0.00001 -0.00006 -0.00000 -0.00002 0.00003 -0.00000
-0.00002 0.00020 -0.00003 -0.00539 -0.00023 0.00001 0.00002 -0.00000 0.00006 0.00001
0.00205 -0.00205 0.00127 0.00000 -0.00073 0.00003 -0.00003 -0.00006 0.00000 0.00003
-0.00025 0.00014 0.00020 0.00311 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.43793 0.10304 0.02329 0.10304 0.00000 0.00489 0.00066 -0.00155 0.00066 -0.00000
0.10304 0.40975 -0.04387 0.09603 0.00778 0.00091 0.00391 0.00198 0.00034 -0.00099
0.02329 -0.04387 0.60657 -0.04387 0.00000 0.00074 0.00044 -0.03522 0.00044 0.00000
0.10304 0.09603 -0.04387 0.40975 -0.00778 0.00091 0.00034 0.00198 0.00391 0.00099
0.00000 0.00778 0.00000 -0.00778 0.61975 -0.00000 0.00117 0.00000 -0.00117 -0.03595
0.00489 0.00091 0.00074 0.00091 -0.00000 0.00006 0.00001 -0.00004 0.00001 0.00000
0.00066 0.00391 0.00044 0.00034 0.00117 0.00001 0.00004 -0.00003 -0.00000 -0.00007
-0.00155 0.00198 -0.03522 0.00198 0.00000 -0.00004 -0.00003 0.00204 -0.00003 -0.00000
0.00066 0.00034 0.00044 0.00391 -0.00117 0.00001 -0.00000 -0.00003 0.00004 0.00007
-0.00000 -0.00099 0.00000 0.00099 -0.03595 0.00000 -0.00007 -0.00000 0.00007 0.00209
=== IMAGINARY PART:
-0.00000 0.18056 0.00000 -0.18056 -0.07868 0.00000 0.00241 0.00000 -0.00241 0.00622
-0.18056 -0.00000 -0.00076 0.16209 -0.00040 -0.00205 0.00035 -0.00022 0.00352 -0.00011
-0.00000 0.00076 -0.00000 -0.00076 0.00327 -0.00000 -0.00010 -0.00000 0.00010 -0.00024
0.18056 -0.16209 0.00076 0.00000 -0.00040 0.00205 -0.00352 0.00022 -0.00035 -0.00011
0.07868 0.00040 -0.00327 0.00040 0.00000 -0.00147 -0.00020 0.00018 -0.00020 0.00000
-0.00000 0.00205 0.00000 -0.00205 0.00147 -0.00000 0.00003 -0.00000 -0.00003 -0.00007
-0.00241 -0.00035 0.00010 0.00352 0.00020 -0.00003 0.00000 -0.00001 0.00006 -0.00002
-0.00000 0.00022 0.00000 -0.00022 -0.00018 0.00000 0.00001 -0.00000 -0.00001 0.00001
0.00241 -0.00352 -0.00010 0.00035 0.00020 0.00003 -0.00006 0.00001 -0.00000 -0.00002
-0.00622 0.00011 0.00024 0.00011 -0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21879858E+01
local Mag. y is 0.21879858E+01
local Mag. z is 0.21879858E+01
norm of Mag. is 0.37897026E+01
(along mag axis) occ. for majority spin is = 4.71570
(along mag axis) occ. for minority spin is = 0.92600
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.80771, -0.00000) ( -0.02991, -0.05244) ( -0.01023, -0.00000) ( -0.02991, 0.05244) ( 0.00000, -0.01453) (
( -0.02991, 0.05244) ( 0.79569, -0.00000) ( -0.00914, -0.01813) ( -0.03285, -0.06075) ( -0.01436, -0.01047) (
( -0.01023, 0.00000) ( -0.00914, 0.01813) ( 0.75493, -0.00000) ( -0.00914, -0.01813) ( 0.00000, -0.00138) (
( -0.02991, -0.05244) ( -0.03285, 0.06075) ( -0.00914, 0.01813) ( 0.79569, 0.00000) ( 0.01436, -0.01047) (
( 0.00000, 0.01453) ( -0.01436, 0.01047) ( 0.00000, 0.00138) ( 0.01436, 0.01047) ( 0.76084, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42949, 0.00000) ( -0.11906, -0.20828) ( -0.03062, -0.00000) ( -0.11906, 0.20828) ( -0.00000, 0.05566) (
( -0.11906, 0.20828) ( 0.44150, 0.00000) ( 0.02956, -0.01749) ( -0.11612, -0.19997) ( -0.02102, -0.01009) (
( -0.03062, 0.00000) ( 0.02956, 0.01749) ( 0.21014, 0.00000) ( 0.02956, -0.01749) ( -0.00000, -0.00433) (
( -0.11906, -0.20828) ( -0.11612, 0.19997) ( 0.02956, 0.01749) ( 0.44150, -0.00000) ( 0.02102, -0.01009) (
( -0.00000, -0.05566) ( -0.02102, 0.01009) ( -0.00000, 0.00433) ( 0.02102, 0.01009) ( 0.20423, -0.00000) (
Occupation matrix for component up-dwn
( 0.17709, -0.17709) ( 0.11419, 0.03629) ( 0.01256, -0.01256) ( -0.03629, -0.11419) ( -0.01472, -0.01472) (
( -0.02503, -0.11955) ( 0.18911, -0.17709) ( -0.00542, 0.02361) ( 0.12250, 0.03334) ( 0.00865, -0.00087) (
( 0.01256, -0.01256) ( -0.00477, -0.03718) ( 0.27683, -0.27683) ( 0.03718, 0.00477) ( 0.00403, 0.00403) (
( 0.11955, 0.02503) ( -0.03334, -0.12250) ( -0.02361, 0.00542) ( 0.17709, -0.18911) ( -0.00087, 0.00865) (
( -0.01546, -0.01546) ( 0.00901, -0.03597) ( 0.00108, 0.00108) ( -0.03597, 0.00901) ( 0.27387, -0.27387) (
Occupation matrix for component dwn-up
( 0.17709, 0.17709) ( -0.02503, 0.11955) ( 0.01256, 0.01256) ( 0.11955, -0.02503) ( -0.01546, 0.01546) (
( 0.11419, -0.03629) ( 0.18911, 0.17709) ( -0.00477, 0.03718) ( -0.03334, 0.12250) ( 0.00901, 0.03597) (
( 0.01256, 0.01256) ( -0.00542, -0.02361) ( 0.27683, 0.27683) ( -0.02361, -0.00542) ( 0.00108, -0.00108) (
( -0.03629, 0.11419) ( 0.12250, -0.03334) ( 0.03718, -0.00477) ( 0.17709, 0.18911) ( -0.03597, -0.00901) (
( -0.01472, 0.01472) ( 0.00865, 0.00087) ( 0.00403, -0.00403) ( -0.00087, -0.00865) ( 0.27387, 0.27387) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.79881, 0.00000) ( -0.02876, -0.02876) ( 0.00000, -0.00626) ( 0.00932, -0.00932) ( -0.02344, 0.00000) (
( -0.02876, 0.02876) ( 0.85643, 0.00000) ( 0.00636, 0.00636) ( 0.00000, 0.03285) ( 0.05359, -0.05359) (
( 0.00000, 0.00626) ( 0.00636, -0.00636) ( 0.75493, -0.00000) ( 0.01928, 0.01928) ( 0.00000, -0.00821) (
( 0.00932, 0.00932) ( 0.00000, -0.03285) ( 0.01928, -0.01928) ( 0.73494, 0.00000) ( -0.01321, -0.01321) (
( -0.02344, -0.00000) ( 0.05359, 0.05359) ( 0.00000, 0.00821) ( -0.01321, 0.01321) ( 0.76974, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.26120, -0.00000) ( -0.14811, -0.14811) ( -0.00000, -0.01859) ( 0.03914, -0.03914) ( -0.11263, -0.00000) (
( -0.14811, 0.14811) ( 0.64147, -0.00000) ( 0.03327, 0.03327) ( 0.00000, 0.11612) ( 0.17923, -0.17923) (
( -0.00000, 0.01859) ( 0.03327, -0.03327) ( 0.21014, 0.00000) ( -0.00854, -0.00854) ( -0.00000, -0.02471) (
( 0.03914, 0.03914) ( -0.00000, -0.11612) ( -0.00854, 0.00854) ( 0.24154, -0.00000) ( -0.05007, -0.05007) (
( -0.11263, 0.00000) ( 0.17923, 0.17923) ( -0.00000, 0.02471) ( -0.05007, 0.05007) ( 0.37252, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.22511, -0.22511) ( 0.07822, 0.00000) ( 0.00964, 0.00964) ( 0.00000, 0.02728) ( 0.06348, -0.06348) (
( 0.00000, -0.11091) ( 0.10518, -0.10518) ( -0.03338, 0.00000) ( -0.03857, -0.03857) ( 0.00000, 0.12820) (
( -0.00603, -0.00603) ( 0.00000, 0.00675) ( 0.27683, -0.27683) ( -0.05259, 0.00000) ( 0.01174, 0.01174) (
( -0.02416, 0.00000) ( 0.05059, 0.05059) ( 0.00000, -0.00766) ( 0.26102, -0.26102) ( 0.02591, 0.00000) (
( 0.03330, -0.03330) ( -0.15016, 0.00000) ( -0.00811, -0.00811) ( 0.00000, -0.04530) ( 0.22585, -0.22585) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.22511, 0.22511) ( 0.00000, 0.11091) ( -0.00603, 0.00603) ( -0.02416, 0.00000) ( 0.03330, 0.03330) (
( 0.07822, 0.00000) ( 0.10518, 0.10518) ( 0.00000, -0.00675) ( 0.05059, -0.05059) ( -0.15016, 0.00000) (
( 0.00964, -0.00964) ( -0.03338, 0.00000) ( 0.27683, 0.27683) ( 0.00000, 0.00766) ( -0.00811, 0.00811) (
( 0.00000, -0.02728) ( -0.03857, 0.03857) ( -0.05259, 0.00000) ( 0.26102, 0.26102) ( 0.00000, 0.04530) (
( 0.06348, 0.06348) ( 0.00000, -0.12820) ( 0.01174, -0.01174) ( 0.02591, 0.00000) ( 0.22585, 0.22585) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.705, -0.000) ( -0.052, -0.052) ( 0.000, 0.020) ( 0.015, -0.015) ( -0.268, 0.268) ( -0.110, -0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.023, -0.023) ( -0.046, 0.000) (
( -0.052, 0.052) ( 0.631, 0.000) ( -0.089, -0.089) ( -0.000, -0.094) ( -0.000, 0.098) ( -0.041, 0.041) ( -0.310, -0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) (
( -0.000, -0.020) ( -0.089, 0.089) ( 0.498, -0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( -0.000, -0.095) ( -0.162, 0.162) ( -0.262, -0.000) ( 0.149, 0.149) ( 0.000, 0.040) (
( 0.015, 0.015) ( -0.000, 0.094) ( -0.126, 0.126) ( 0.424, -0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, -0.000) ( 0.208, 0.208) (
( -0.268, -0.268) ( -0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.261, -0.000) ( -0.032, -0.032) ( -0.000, 0.056) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) (
( -0.110, -0.000) ( -0.041, -0.041) ( -0.000, 0.095) ( 0.147, -0.147) ( -0.032, 0.032) ( 0.736, -0.000) ( 0.078, 0.078) ( 0.000, 0.067) ( 0.129, -0.129) ( -0.145, 0.000) (
( 0.051, -0.051) ( -0.310, -0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( -0.000, -0.056) ( 0.078, -0.078) ( 0.436, 0.000) ( 0.150, 0.150) ( -0.000, 0.052) ( 0.028, -0.028) (
( -0.000, -0.019) ( 0.147, -0.147) ( -0.262, -0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( -0.000, -0.067) ( 0.150, -0.150) ( 0.498, -0.000) ( 0.151, 0.151) ( 0.000, 0.022) (
( 0.023, 0.023) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, 0.000) ( -0.072, 0.000) ( 0.129, 0.129) ( -0.000, -0.052) ( 0.151, -0.151) ( 0.683, 0.000) ( 0.089, 0.089) (
( -0.046, 0.000) ( -0.047, -0.047) ( -0.000, -0.040) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( 0.000, -0.022) ( 0.089, -0.089) ( 0.770, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.230E-15; max= 14.518E-14
0.0000 0.0000 0.0000 1 1.45180E-13 kpt; spin; max resid(k); each band:
7.80E-18 4.14E-18 8.11E-19 8.16E-19 7.57E-19 7.54E-19 5.06E-20 3.10E-20
1.26E-17 1.44E-17 7.69E-15 1.10E-14 1.38E-14 3.90E-15 7.48E-14 2.15E-16
1.45E-13 4.91E-15 6.06E-15 1.92E-15 1.84E-19 8.27E-19 2.30E-19 9.04E-19
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 t89o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.33681 Average Vxc (hartree)= -0.46086
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.85264 -2.85264 -1.63614 -1.63614 -1.58278 -1.58278 -1.57235 -1.57235
0.01874 0.01876 0.12763 0.16132 0.16163 0.18731 0.18897 0.28391
0.42038 0.42420 0.49877 0.50098 1.20796 1.20796 1.20796 1.20796
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5455E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4928E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0631E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0631E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.3964E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.2984E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.2984E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.2984E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.5308E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.3017E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9688E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9688E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9819E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.2302E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 5.2302E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9486E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 1.9486E-02 at reduced coord. 0.7500 0.2500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.18494601269759E+01
hartree : 2.42096576613894E+01
xc : -3.40629377571020E+00
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
local_psp : -6.64055370432923E+01
spherical_terms : -1.12224794600262E+01
internal : -1.24673777961362E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24673777961362E+02
total_energy_eV : -3.39254602938304E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.41395535634816E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
xc_dc : -2.31789286176722E+01
spherical_terms : -7.65671033709300E+00
internal : -1.24673777988946E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24673777988946E+02
total_energy_dc_eV : -3.39254603013362E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98410008E-04 sigma(3 2)= -8.87593332E-04
sigma(2 2)= -4.98410008E-04 sigma(3 1)= -8.87593332E-04
sigma(3 3)= -4.98410008E-04 sigma(2 1)= -8.87593332E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4664E+01 GPa]
- sigma(1 1)= -1.46637262E+01 sigma(3 2)= -2.61138930E+01
- sigma(2 2)= -1.46637262E+01 sigma(3 1)= -2.61138930E+01
- sigma(3 3)= -1.46637262E+01 sigma(2 1)= -2.61138930E+01
================================================================================
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
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: 17, paral_kgb: 0, }
...
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_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 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
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 32, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00
ETOT 2 -124.61989659455 -2.205E+00 8.554E-04 1.117E+01
ETOT 3 -124.61800663795 1.890E-03 1.591E-04 1.194E+01
ETOT 4 -124.67060177264 -5.260E-02 2.602E-03 4.689E+00
ETOT 5 -124.67267566310 -2.074E-03 4.369E-03 1.362E-01
ETOT 6 -124.67339217812 -7.165E-04 3.040E-04 6.554E-03
ETOT 7 -124.67352032207 -1.281E-04 2.852E-05 2.197E-03
ETOT 8 -124.67363726135 -1.169E-04 1.206E-04 8.744E-04
ETOT 9 -124.67369920281 -6.194E-05 7.715E-05 3.268E-04
ETOT 10 -124.67373597163 -3.677E-05 5.120E-05 8.318E-05
ETOT 11 -124.67374896715 -1.300E-05 4.843E-06 7.770E-05
ETOT 12 -124.67376334956 -1.438E-05 4.512E-05 1.832E-05
ETOT 13 -124.67376906901 -5.719E-06 6.856E-06 8.011E-06
ETOT 14 -124.67377097643 -1.907E-06 3.287E-06 3.166E-06
ETOT 15 -124.67377163609 -6.597E-07 6.198E-06 9.009E-07
ETOT 16 -124.67377179152 -1.554E-07 1.218E-07 6.418E-07
ETOT 17 -124.67377187903 -8.751E-08 5.526E-07 2.240E-07
ETOT 18 -124.67377190654 -2.751E-08 9.499E-08 1.606E-07
ETOT 19 -124.67377190947 -2.925E-09 1.053E-08 3.614E-08
ETOT 20 -124.67377191317 -3.698E-09 1.178E-08 5.138E-09
ETOT 21 -124.67377191368 -5.107E-10 4.562E-09 2.299E-09
ETOT 22 -124.67377191414 -4.637E-10 6.735E-10 6.306E-10
ETOT 23 -124.67377191426 -1.196E-10 2.614E-10 3.583E-10
ETOT 24 -124.67377191434 -7.961E-11 1.854E-10 7.013E-11
ETOT 25 -124.67377191435 -7.404E-12 1.216E-10 2.571E-11
ETOT 26 -124.67377191435 -6.750E-12 1.057E-11 1.103E-11
ETOT 27 -124.67377191435 4.249E-12 7.159E-12 6.200E-12
ETOT 28 -124.67377191435 -3.922E-12 3.462E-12 2.117E-12
ETOT 29 -124.67377191435 7.248E-13 1.794E-12 6.322E-13
ETOT 30 -124.67377191435 -1.165E-12 6.917E-13 1.656E-13
ETOT 31 -124.67377191435 8.242E-13 3.493E-14 3.213E-14
ETOT 32 -124.67377191435 -1.194E-12 4.924E-14 2.748E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98365870E-04 sigma(3 2)= -8.87469265E-04
sigma(2 2)= -4.98365870E-04 sigma(3 1)= -8.87469265E-04
sigma(3 3)= -4.98365870E-04 sigma(2 1)= -8.87469265E-04
scprqt: WARNING -
nstep= 32 was not enough SCF cycles to converge;
density residual= 2.748E-14 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: -1.194E-12, res2: 2.748E-14, residm: 4.924E-14, diffor: null, }
etotal : -1.24673772E+02
entropy : 0.00000000E+00
fermie : 3.36808501E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.98365870E-04, -8.87469265E-04, -8.87469265E-04, ]
- [ -8.87469265E-04, -4.98365870E-04, -8.87469265E-04, ]
- [ -8.87469265E-04, -8.87469265E-04, -4.98365870E-04, ]
pressure_GPa: 1.4662E+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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 14.439848 2.183751 2.183751 2.183751
---------------------------------------------------------------------
Total magnetization (spheres) 2.183751 2.183751 2.183751
Total magnetization (exact) 2.298442 2.298442 2.298442
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.579697264669017
Compensation charge over fine fft grid = 8.579636079825535
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
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max. value= 2.95E+00, min. value= -2.38E+00
=== IMAGINARY PART:
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max. value= 3.08E-02, min. value= -2.37E-02
Atom # 1 - Component dwn-dwn
=== REAL PART:
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max. value= 2.95E+00, min. value= -2.38E+00
=== IMAGINARY PART:
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max. value= 3.17E-02, min. value= -3.17E-02
Atom # 1 - Component up-dwn
=== REAL PART:
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max. value= 2.37E-02, min. value= -8.22E-02
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Atom # 1 - Component dwn-up
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Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
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Atom # 1 - Component magn (x)
=== REAL PART:
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Atom # 1 - Component magn (y)
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max. value= 6.16E-01, min. value= -3.58E-02
=== IMAGINARY PART:
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max. value= 1.81E-01, min. value= -1.81E-01
Atom # 1 - Component magn (z)
=== REAL PART:
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max. value= 6.20E-01, min. value= -4.38E-02
=== IMAGINARY PART:
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max. value= 1.81E-01, min. value= -1.81E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
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=== IMAGINARY PART:
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Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.40975 0.10305 0.02863 0.09602 -0.03406 0.00391 0.00091 -0.00185 0.00034 0.00122
0.10305 0.43792 -0.01161 0.10305 0.02011 0.00066 0.00489 0.00077 0.00066 -0.00134
0.02863 -0.01161 0.61646 0.01518 0.00569 0.00079 -0.00037 -0.03578 -0.00123 -0.00032
0.09602 0.10305 0.01518 0.40975 -0.04182 0.00034 0.00091 -0.00013 0.00391 0.00221
-0.03406 0.02011 0.00569 -0.04182 0.60989 0.00097 0.00064 -0.00032 -0.00020 -0.03541
0.00391 0.00066 0.00079 0.00034 0.00097 0.00004 0.00001 -0.00005 -0.00000 -0.00006
0.00091 0.00489 -0.00037 0.00091 0.00064 0.00001 0.00006 0.00002 0.00001 -0.00004
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0.00034 0.00066 -0.00123 0.00391 -0.00020 -0.00000 0.00001 0.00008 0.00004 0.00001
0.00122 -0.00134 -0.00032 0.00221 -0.03541 -0.00006 -0.00004 0.00002 0.00001 0.00206
=== IMAGINARY PART:
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0.00352 -0.00241 -0.00022 -0.00035 -0.00001 0.00006 -0.00003 0.00002 -0.00000 -0.00000
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Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.40975 0.09602 0.02863 0.10305 0.03406 0.00391 0.00034 -0.00185 0.00091 -0.00122
0.09602 0.40975 0.01518 0.10305 0.04182 0.00034 0.00391 -0.00013 0.00091 -0.00221
0.02863 0.01518 0.61646 -0.01161 -0.00569 0.00079 -0.00123 -0.03578 -0.00037 0.00032
0.10305 0.10305 -0.01161 0.43792 -0.02011 0.00066 0.00066 0.00077 0.00489 0.00134
0.03406 0.04182 -0.00569 -0.02011 0.60989 -0.00097 0.00020 0.00032 -0.00064 -0.03541
0.00391 0.00034 0.00079 0.00066 -0.00097 0.00004 -0.00000 -0.00005 0.00001 0.00006
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0.00091 0.00091 -0.00037 0.00489 -0.00064 0.00001 0.00001 0.00002 0.00006 0.00004
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=== IMAGINARY PART:
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0.00205 -0.00205 0.00127 0.00000 -0.00073 0.00003 -0.00003 -0.00006 0.00000 0.00003
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Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.43792 0.10305 0.02322 0.10305 0.00000 0.00489 0.00066 -0.00155 0.00066 -0.00000
0.10305 0.40975 -0.04381 0.09602 0.00776 0.00091 0.00391 0.00198 0.00034 -0.00099
0.02322 -0.04381 0.60660 -0.04381 -0.00000 0.00074 0.00045 -0.03523 0.00045 -0.00000
0.10305 0.09602 -0.04381 0.40975 -0.00776 0.00091 0.00034 0.00198 0.00391 0.00099
0.00000 0.00776 -0.00000 -0.00776 0.61975 -0.00000 0.00117 -0.00000 -0.00117 -0.03596
0.00489 0.00091 0.00074 0.00091 -0.00000 0.00006 0.00001 -0.00004 0.00001 0.00000
0.00066 0.00391 0.00045 0.00034 0.00117 0.00001 0.00004 -0.00003 -0.00000 -0.00007
-0.00155 0.00198 -0.03523 0.00198 -0.00000 -0.00004 -0.00003 0.00204 -0.00003 0.00000
0.00066 0.00034 0.00045 0.00391 -0.00117 0.00001 -0.00000 -0.00003 0.00004 0.00007
-0.00000 -0.00099 -0.00000 0.00099 -0.03596 0.00000 -0.00007 0.00000 0.00007 0.00209
=== IMAGINARY PART:
-0.00000 0.18057 0.00000 -0.18057 -0.07859 0.00000 0.00241 0.00000 -0.00241 0.00622
-0.18057 0.00000 -0.00078 0.16210 -0.00042 -0.00205 0.00035 -0.00022 0.00352 -0.00010
-0.00000 0.00078 -0.00000 -0.00078 0.00326 -0.00000 -0.00010 -0.00000 0.00010 -0.00024
0.18057 -0.16210 0.00078 -0.00000 -0.00042 0.00205 -0.00352 0.00022 -0.00035 -0.00010
0.07859 0.00042 -0.00326 0.00042 0.00000 -0.00147 -0.00020 0.00018 -0.00020 0.00000
-0.00000 0.00205 0.00000 -0.00205 0.00147 -0.00000 0.00003 -0.00000 -0.00003 -0.00007
-0.00241 -0.00035 0.00010 0.00352 0.00020 -0.00003 -0.00000 -0.00001 0.00006 -0.00002
-0.00000 0.00022 0.00000 -0.00022 -0.00018 0.00000 0.00001 -0.00000 -0.00001 0.00001
0.00241 -0.00352 -0.00010 0.00035 0.00020 0.00003 -0.00006 0.00001 0.00000 -0.00002
-0.00622 0.00010 0.00024 0.00010 -0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21880049E+01
local Mag. y is 0.21880049E+01
local Mag. z is 0.21880049E+01
norm of Mag. is 0.37897357E+01
(along mag axis) occ. for majority spin is = 4.71571
(along mag axis) occ. for minority spin is = 0.92598
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.80771, -0.00000) ( -0.02991, -0.05244) ( -0.01022, -0.00000) ( -0.02991, 0.05244) ( 0.00000, -0.01453) (
( -0.02991, 0.05244) ( 0.79569, 0.00000) ( -0.00913, -0.01810) ( -0.03286, -0.06075) ( -0.01433, -0.01046) (
( -0.01022, 0.00000) ( -0.00913, 0.01810) ( 0.75494, -0.00000) ( -0.00913, -0.01810) ( 0.00000, -0.00137) (
( -0.02991, -0.05244) ( -0.03286, 0.06075) ( -0.00913, 0.01810) ( 0.79569, -0.00000) ( 0.01433, -0.01046) (
( 0.00000, 0.01453) ( -0.01433, 0.01046) ( 0.00000, 0.00137) ( 0.01433, 0.01046) ( 0.76083, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.42949, 0.00000) ( -0.11907, -0.20829) ( -0.03055, -0.00000) ( -0.11907, 0.20829) ( -0.00000, 0.05559) (
( -0.11907, 0.20829) ( 0.44151, -0.00000) ( 0.02952, -0.01745) ( -0.11612, -0.19997) ( -0.02098, -0.01006) (
( -0.03055, 0.00000) ( 0.02952, 0.01745) ( 0.21011, 0.00000) ( 0.02952, -0.01745) ( -0.00000, -0.00431) (
( -0.11907, -0.20829) ( -0.11612, 0.19997) ( 0.02952, 0.01745) ( 0.44151, 0.00000) ( 0.02098, -0.01006) (
( -0.00000, -0.05559) ( -0.02098, 0.01006) ( -0.00000, 0.00431) ( 0.02098, 0.01006) ( 0.20422, -0.00000) (
Occupation matrix for component up-dwn
( 0.17709, -0.17709) ( 0.11419, 0.03630) ( 0.01253, -0.01253) ( -0.03630, -0.11419) ( -0.01469, -0.01469) (
( -0.02503, -0.11956) ( 0.18911, -0.17709) ( -0.00542, 0.02358) ( 0.12251, 0.03334) ( 0.00862, -0.00087) (
( 0.01255, -0.01255) ( -0.00475, -0.03714) ( 0.27683, -0.27683) ( 0.03714, 0.00475) ( 0.00402, 0.00402) (
( 0.11956, 0.02503) ( -0.03334, -0.12251) ( -0.02358, 0.00542) ( 0.17709, -0.18911) ( -0.00087, 0.00862) (
( -0.01545, -0.01545) ( 0.00899, -0.03593) ( 0.00108, 0.00108) ( -0.03593, 0.00899) ( 0.27388, -0.27388) (
Occupation matrix for component dwn-up
( 0.17709, 0.17709) ( -0.02503, 0.11956) ( 0.01255, 0.01255) ( 0.11956, -0.02503) ( -0.01545, 0.01545) (
( 0.11419, -0.03630) ( 0.18911, 0.17709) ( -0.00475, 0.03714) ( -0.03334, 0.12251) ( 0.00899, 0.03593) (
( 0.01253, 0.01253) ( -0.00542, -0.02358) ( 0.27683, 0.27683) ( -0.02358, -0.00542) ( 0.00108, -0.00108) (
( -0.03630, 0.11419) ( 0.12251, -0.03334) ( 0.03714, -0.00475) ( 0.17709, 0.18911) ( -0.03593, -0.00899) (
( -0.01469, 0.01469) ( 0.00862, 0.00087) ( 0.00402, -0.00402) ( -0.00087, -0.00862) ( 0.27388, 0.27388) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.79880, -0.00000) ( -0.02878, -0.02878) ( 0.00000, -0.00626) ( 0.00933, -0.00933) ( -0.02344, 0.00000) (
( -0.02878, 0.02878) ( 0.85644, -0.00000) ( 0.00634, 0.00634) ( 0.00000, 0.03286) ( 0.05357, -0.05357) (
( 0.00000, 0.00626) ( 0.00634, -0.00634) ( 0.75494, -0.00000) ( 0.01926, 0.01926) ( -0.00000, -0.00820) (
( 0.00933, 0.00933) ( 0.00000, -0.03286) ( 0.01926, -0.01926) ( 0.73493, -0.00000) ( -0.01320, -0.01320) (
( -0.02344, -0.00000) ( 0.05357, 0.05357) ( -0.00000, 0.00820) ( -0.01320, 0.01320) ( 0.76973, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.26127, -0.00000) ( -0.14816, -0.14816) ( 0.00000, -0.01856) ( 0.03915, -0.03915) ( -0.11264, -0.00000) (
( -0.14816, 0.14816) ( 0.64148, 0.00000) ( 0.03321, 0.03321) ( 0.00000, 0.11612) ( 0.17920, -0.17920) (
( 0.00000, 0.01856) ( 0.03321, -0.03321) ( 0.21011, 0.00000) ( -0.00853, -0.00853) ( -0.00000, -0.02465) (
( 0.03915, 0.03915) ( 0.00000, -0.11612) ( -0.00853, 0.00853) ( 0.24154, 0.00000) ( -0.05007, -0.05007) (
( -0.11264, 0.00000) ( 0.17920, 0.17920) ( -0.00000, 0.02465) ( -0.05007, 0.05007) ( 0.37244, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.22510, -0.22510) ( 0.07827, 0.00000) ( 0.00963, 0.00963) ( 0.00000, 0.02731) ( 0.06347, -0.06347) (
( 0.00000, -0.11094) ( 0.10517, -0.10517) ( -0.03335, 0.00000) ( -0.03857, -0.03857) ( 0.00000, 0.12818) (
( -0.00603, -0.00603) ( 0.00000, 0.00671) ( 0.27683, -0.27683) ( -0.05253, 0.00000) ( 0.01172, 0.01172) (
( -0.02416, 0.00000) ( 0.05059, 0.05059) ( 0.00000, -0.00766) ( 0.26102, -0.26102) ( 0.02590, -0.00000) (
( 0.03333, -0.03333) ( -0.15012, 0.00000) ( -0.00810, -0.00810) ( 0.00000, -0.04528) ( 0.22587, -0.22587) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.22510, 0.22510) ( 0.00000, 0.11094) ( -0.00603, 0.00603) ( -0.02416, 0.00000) ( 0.03333, 0.03333) (
( 0.07827, 0.00000) ( 0.10517, 0.10517) ( 0.00000, -0.00671) ( 0.05059, -0.05059) ( -0.15012, 0.00000) (
( 0.00963, -0.00963) ( -0.03335, 0.00000) ( 0.27683, 0.27683) ( 0.00000, 0.00766) ( -0.00810, 0.00810) (
( 0.00000, -0.02731) ( -0.03857, 0.03857) ( -0.05253, 0.00000) ( 0.26102, 0.26102) ( 0.00000, 0.04528) (
( 0.06347, 0.06347) ( 0.00000, -0.12818) ( 0.01172, -0.01172) ( 0.02590, 0.00000) ( 0.22587, 0.22587) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.705, -0.000) ( -0.052, -0.052) ( 0.000, 0.020) ( 0.015, -0.015) ( -0.268, 0.268) ( -0.110, 0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.023, -0.023) ( -0.046, 0.000) (
( -0.052, 0.052) ( 0.631, -0.000) ( -0.089, -0.089) ( -0.000, -0.094) ( 0.000, 0.098) ( -0.041, 0.041) ( -0.310, 0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) (
( -0.000, -0.020) ( -0.089, 0.089) ( 0.498, 0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( 0.000, -0.095) ( -0.162, 0.162) ( -0.262, 0.000) ( 0.149, 0.149) ( 0.000, 0.040) (
( 0.015, 0.015) ( -0.000, 0.094) ( -0.126, 0.126) ( 0.424, 0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, 0.000) ( 0.208, 0.208) (
( -0.268, -0.268) ( 0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.261, -0.000) ( -0.032, -0.032) ( 0.000, 0.056) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) (
( -0.110, -0.000) ( -0.041, -0.041) ( -0.000, 0.095) ( 0.147, -0.147) ( -0.032, 0.032) ( 0.736, 0.000) ( 0.078, 0.078) ( 0.000, 0.067) ( 0.129, -0.129) ( -0.145, 0.000) (
( 0.051, -0.051) ( -0.310, 0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( 0.000, -0.056) ( 0.078, -0.078) ( 0.436, -0.000) ( 0.150, 0.150) ( -0.000, 0.052) ( 0.028, -0.028) (
( -0.000, -0.019) ( 0.147, -0.147) ( -0.262, 0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( 0.000, -0.067) ( 0.150, -0.150) ( 0.498, 0.000) ( 0.151, 0.151) ( 0.000, 0.022) (
( 0.023, 0.023) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, -0.000) ( -0.072, 0.000) ( 0.129, 0.129) ( -0.000, -0.052) ( 0.151, -0.151) ( 0.683, -0.000) ( 0.089, 0.089) (
( -0.046, 0.000) ( -0.047, -0.047) ( 0.000, -0.040) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( -0.000, -0.022) ( 0.089, -0.089) ( 0.770, -0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.370E-16; max= 49.236E-15
0.0000 0.0000 0.0000 1 4.92362E-14 kpt; spin; max resid(k); each band:
3.95E-17 3.42E-17 1.32E-17 1.33E-17 1.39E-17 1.39E-17 1.15E-19 1.15E-19
5.69E-18 7.64E-18 9.30E-16 4.65E-16 1.07E-14 2.77E-15 3.30E-14 4.73E-17
4.92E-14 4.62E-15 8.26E-16 1.28E-15 7.09E-19 7.48E-19 8.33E-19 8.45E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.8218E-30; max dE/dt= 3.1554E-30; 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 t89o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.33681 Average Vxc (hartree)= -0.46086
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.85265 -2.85264 -1.63614 -1.63614 -1.58278 -1.58278 -1.57236 -1.57236
0.01874 0.01876 0.12762 0.16134 0.16165 0.18728 0.18894 0.28393
0.42037 0.42423 0.49875 0.50096 1.20796 1.20796 1.20796 1.20796
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5455E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4928E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0631E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.0631E-02 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.3964E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.2984E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.2984E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.2984E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.5309E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.3018E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9685E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9685E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 3.9820E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.2301E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 5.2301E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9485E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.9485E-02 at reduced coord. 0.2500 0.7500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.18494599883771E+01
hartree : 2.42096279067984E+01
xc : -3.40629608506605E+00
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
local_psp : -6.64054937678946E+01
spherical_terms : -1.12224844828003E+01
internal : -1.24673771911284E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24673771911284E+02
total_energy_eV : -3.39254586475205E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.41395761740815E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
xc_dc : -2.31788980691424E+01
spherical_terms : -7.65671220043214E+00
internal : -1.24673771914355E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24673771914355E+02
total_energy_dc_eV : -3.39254586483560E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.98365870E-04 sigma(3 2)= -8.87469265E-04
sigma(2 2)= -4.98365870E-04 sigma(3 1)= -8.87469265E-04
sigma(3 3)= -4.98365870E-04 sigma(2 1)= -8.87469265E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4662E+01 GPa]
- sigma(1 1)= -1.46624276E+01 sigma(3 2)= -2.61102428E+01
- sigma(2 2)= -1.46624276E+01 sigma(3 1)= -2.61102428E+01
- sigma(3 3)= -1.46624276E+01 sigma(2 1)= -2.61102428E+01
================================================================================
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
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: 17, paral_kgb: 0, }
...
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_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 33, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.61759865233 -1.226E+02 1.732E+01 4.747E+00
ETOT 2 -124.59529725193 -1.978E+00 2.655E-03 1.385E+01
ETOT 3 -124.60141722919 -6.120E-03 8.646E-06 1.300E+01
ETOT 4 -124.66504019855 -6.362E-02 3.583E-03 4.517E+00
ETOT 5 -124.68445464817 -1.941E-02 5.417E-03 2.022E-01
ETOT 6 -124.68599265997 -1.538E-03 9.823E-04 1.507E-02
ETOT 7 -124.68635668503 -3.640E-04 1.002E-04 1.133E-02
ETOT 8 -124.68686976732 -5.131E-04 7.506E-04 1.936E-03
ETOT 9 -124.68699439284 -1.246E-04 4.340E-05 1.322E-03
ETOT 10 -124.68711115417 -1.168E-04 3.000E-04 2.470E-04
ETOT 11 -124.68713637180 -2.522E-05 6.132E-05 1.218E-04
ETOT 12 -124.68714956947 -1.320E-05 4.754E-05 4.264E-05
ETOT 13 -124.68715624302 -6.674E-06 6.675E-06 2.428E-05
ETOT 14 -124.68715885719 -2.614E-06 1.589E-05 4.419E-06
ETOT 15 -124.68715949655 -6.394E-07 3.553E-07 1.196E-06
ETOT 16 -124.68715956654 -6.999E-08 2.833E-08 7.301E-07
ETOT 17 -124.68715964842 -8.188E-08 2.536E-07 1.978E-07
ETOT 18 -124.68715965567 -7.255E-09 6.472E-09 1.240E-07
ETOT 19 -124.68715966775 -1.207E-08 8.312E-08 2.121E-08
ETOT 20 -124.68715966857 -8.224E-10 1.754E-09 6.109E-09
ETOT 21 -124.68715966849 7.346E-11 3.146E-10 1.720E-09
ETOT 22 -124.68715966861 -1.117E-10 1.358E-09 7.669E-10
ETOT 23 -124.68715966916 -5.495E-10 2.598E-10 5.917E-10
ETOT 24 -124.68715966914 1.870E-11 1.871E-09 3.812E-10
ETOT 25 -124.68715966873 4.090E-10 1.670E-10 1.177E-10
ETOT 26 -124.68715966854 1.842E-10 6.575E-10 6.560E-11
ETOT 27 -124.68715966859 -4.206E-11 1.439E-10 2.248E-11
ETOT 28 -124.68715966856 2.703E-11 6.542E-10 2.331E-12
ETOT 29 -124.68715966854 1.646E-11 1.443E-10 3.077E-12
ETOT 30 -124.68715966853 7.887E-12 6.543E-10 1.355E-12
ETOT 31 -124.68715966852 1.435E-11 1.408E-10 8.205E-13
ETOT 32 -124.68715966851 9.436E-12 6.579E-10 4.124E-13
ETOT 33 -124.68715966850 1.070E-11 1.378E-10 2.798E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.36827450E-04 sigma(3 2)= -9.21909268E-04
sigma(2 2)= -6.36827450E-04 sigma(3 1)= -9.21909268E-04
sigma(3 3)= -6.36827450E-04 sigma(2 1)= -9.21909268E-04
scprqt: WARNING -
nstep= 33 was not enough SCF cycles to converge;
density residual= 2.798E-13 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: 1.070E-11, res2: 2.798E-13, residm: 1.378E-10, diffor: null, }
etotal : -1.24687160E+02
entropy : 0.00000000E+00
fermie : 3.25581694E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.36827450E-04, -9.21909268E-04, -9.21909268E-04, ]
- [ -9.21909268E-04, -6.36827450E-04, -9.21909268E-04, ]
- [ -9.21909268E-04, -9.21909268E-04, -6.36827450E-04, ]
pressure_GPa: 1.8736E+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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 14.433996 2.199721 2.199721 2.199721
---------------------------------------------------------------------
Total magnetization (spheres) 2.199721 2.199721 2.199721
Total magnetization (exact) 2.300948 2.300948 2.300948
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.594242542625230
Compensation charge over fine fft grid = 8.594181282468211
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
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max. value= 2.93E+00, min. value= -2.41E+00
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max. value= 3.08E-02, min. value= -2.37E-02
Atom # 1 - Component dwn-dwn
=== REAL PART:
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max. value= 2.98E+00, min. value= -2.33E+00
=== IMAGINARY PART:
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max. value= 3.16E-02, min. value= -3.16E-02
Atom # 1 - Component up-dwn
=== REAL PART:
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max. value= 3.69E-02, min. value= -7.81E-02
=== IMAGINARY PART:
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Atom # 1 - Component dwn-up
=== REAL PART:
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max. value= 4.07E-02, min. value= -7.81E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
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Atom # 1 - Component magn (x)
=== REAL PART:
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max. value= 1.64E-01, min. value= -1.82E-01
Atom # 1 - Component magn (y)
=== REAL PART:
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max. value= 6.11E-01, min. value= -4.37E-02
=== IMAGINARY PART:
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max. value= 1.82E-01, min. value= -1.82E-01
Atom # 1 - Component magn (z)
=== REAL PART:
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=== IMAGINARY PART:
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max. value= 1.82E-01, min. value= -1.82E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
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=== IMAGINARY PART:
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Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
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=== IMAGINARY PART:
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-0.00578 -0.00000 -0.00021 0.00578 -0.00012 -0.00020 0.00000 0.00004 0.00020 0.00002
-0.00033 0.00499 0.00015 0.00028 -0.00027 -0.00002 -0.00004 -0.00000 -0.00001 0.00001
0.00733 -0.00610 -0.00056 -0.00006 0.00004 0.00024 -0.00020 0.00001 -0.00000 0.00001
0.00051 0.00288 0.00009 -0.00054 -0.00015 -0.00001 -0.00002 -0.00001 -0.00001 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.40079 0.09968 0.02515 0.10379 0.02964 -0.00871 0.00282 -0.00080 0.00327 -0.00133
0.09968 0.40079 0.01310 0.10379 0.03660 0.00282 -0.00871 -0.00075 0.00327 -0.00136
0.02515 0.01310 0.61060 -0.01570 -0.00593 0.00128 -0.00088 -0.04371 -0.00075 0.00028
0.10379 0.10379 -0.01570 0.43161 -0.02720 0.00327 0.00327 0.00063 -0.00748 0.00109
0.02964 0.03660 -0.00593 -0.02720 0.60375 -0.00029 0.00096 0.00028 -0.00130 -0.04339
-0.00871 0.00282 0.00128 0.00327 -0.00029 -0.00024 0.00012 -0.00006 0.00014 0.00002
0.00282 -0.00871 -0.00088 0.00327 0.00096 0.00012 -0.00024 0.00005 0.00014 -0.00004
-0.00080 -0.00075 -0.04371 0.00063 0.00028 -0.00006 0.00005 0.00312 0.00004 -0.00001
0.00327 0.00327 -0.00075 -0.00748 -0.00130 0.00014 0.00014 0.00004 -0.00019 0.00007
-0.00133 -0.00136 0.00028 0.00109 -0.04339 0.00002 -0.00004 -0.00001 0.00007 0.00311
=== IMAGINARY PART:
-0.00000 0.16418 0.00490 -0.18238 -0.00356 0.00006 0.00733 -0.00033 -0.00578 -0.00051
-0.16418 0.00000 0.00553 0.18238 -0.00246 -0.00733 -0.00006 0.00028 0.00578 0.00054
-0.00490 -0.00553 0.00000 0.06183 0.00404 -0.00025 -0.00056 0.00015 -0.00021 -0.00009
0.18238 -0.18238 -0.06183 0.00000 0.03570 0.00610 -0.00610 0.00499 -0.00000 -0.00288
0.00356 0.00246 -0.00404 -0.03570 -0.00000 0.00050 -0.00004 0.00027 0.00012 -0.00015
-0.00006 0.00733 0.00025 -0.00610 -0.00050 -0.00000 0.00024 -0.00002 -0.00020 0.00001
-0.00733 0.00006 0.00056 0.00610 0.00004 -0.00024 0.00000 -0.00001 0.00020 0.00001
0.00033 -0.00028 -0.00015 -0.00499 -0.00027 0.00002 0.00001 -0.00000 0.00004 0.00001
0.00578 -0.00578 0.00021 0.00000 -0.00012 0.00020 -0.00020 -0.00004 0.00000 0.00002
0.00051 -0.00054 0.00009 0.00288 0.00015 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.43161 0.10379 0.03141 0.10379 0.00000 -0.00748 0.00327 -0.00126 0.00327 0.00000
0.10379 0.40079 -0.03825 0.09968 0.00695 0.00327 -0.00871 0.00156 0.00282 -0.00003
0.03141 -0.03825 0.60032 -0.03825 0.00000 0.00150 -0.00039 -0.04323 -0.00039 0.00000
0.10379 0.09968 -0.03825 0.40079 -0.00695 0.00327 0.00282 0.00156 -0.00871 0.00003
0.00000 0.00695 0.00000 -0.00695 0.61402 0.00000 0.00125 0.00000 -0.00125 -0.04387
-0.00748 0.00327 0.00150 0.00327 0.00000 -0.00019 0.00014 -0.00008 0.00014 0.00000
0.00327 -0.00871 -0.00039 0.00282 0.00125 0.00014 -0.00024 0.00001 0.00012 -0.00006
-0.00126 0.00156 -0.04323 0.00156 0.00000 -0.00008 0.00001 0.00311 0.00001 -0.00000
0.00327 0.00282 -0.00039 -0.00871 -0.00125 0.00014 0.00012 0.00001 -0.00024 0.00006
0.00000 -0.00003 0.00000 0.00003 -0.04387 0.00000 -0.00006 -0.00000 0.00006 0.00313
=== IMAGINARY PART:
-0.00000 0.18238 0.00000 -0.18238 -0.07139 0.00000 0.00610 0.00000 -0.00610 0.00576
-0.18238 -0.00000 0.00063 0.16418 0.00602 -0.00578 0.00006 0.00060 0.00733 -0.00003
-0.00000 -0.00063 0.00000 0.00063 0.00404 -0.00000 -0.00031 0.00000 0.00031 -0.00036
0.18238 -0.16418 -0.00063 0.00000 0.00602 0.00578 -0.00733 -0.00060 -0.00006 -0.00003
0.07139 -0.00602 -0.00404 -0.00602 0.00000 -0.00025 -0.00046 0.00000 -0.00046 -0.00000
-0.00000 0.00578 0.00000 -0.00578 0.00025 -0.00000 0.00020 -0.00000 -0.00020 -0.00005
-0.00610 -0.00006 0.00031 0.00733 0.00046 -0.00020 -0.00000 0.00000 0.00024 -0.00002
-0.00000 -0.00060 -0.00000 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001
0.00610 -0.00733 -0.00031 0.00006 0.00046 0.00020 -0.00024 -0.00000 0.00000 -0.00002
-0.00576 0.00003 0.00036 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21823782E+01
local Mag. y is 0.21823782E+01
local Mag. z is 0.21823782E+01
norm of Mag. is 0.37799900E+01
(along mag axis) occ. for majority spin is = 4.70432
(along mag axis) occ. for minority spin is = 0.92433
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.80603, 0.00000) ( -0.03050, -0.05249) ( -0.00701, 0.00000) ( -0.03050, 0.05249) ( 0.00000, -0.01117) (
( -0.03050, 0.05249) ( 0.79292, -0.00000) ( -0.00645, -0.01763) ( -0.03218, -0.06071) ( -0.01498, -0.00772) (
( -0.00701, -0.00000) ( -0.00645, 0.01763) ( 0.75376, -0.00000) ( -0.00645, -0.01763) ( 0.00000, -0.00055) (
( -0.03050, -0.05249) ( -0.03218, 0.06071) ( -0.00645, 0.01763) ( 0.79292, 0.00000) ( 0.01498, -0.00772) (
( 0.00000, 0.01117) ( -0.01498, 0.00772) ( 0.00000, 0.00055) ( 0.01498, 0.00772) ( 0.75987, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.42770, 0.00000) ( -0.11924, -0.20830) ( -0.03418, -0.00000) ( -0.11924, 0.20830) ( 0.00000, 0.05229) (
( -0.11924, 0.20830) ( 0.44082, 0.00000) ( 0.02704, -0.01797) ( -0.11755, -0.20008) ( -0.02069, -0.01284) (
( -0.03418, 0.00000) ( 0.02704, 0.01797) ( 0.20995, -0.00000) ( 0.02704, -0.01797) ( -0.00000, -0.00415) (
( -0.11924, -0.20830) ( -0.11755, 0.20008) ( 0.02704, 0.01797) ( 0.44082, -0.00000) ( 0.02069, -0.01284) (
( 0.00000, -0.05229) ( -0.02069, 0.01284) ( -0.00000, 0.00415) ( 0.02069, 0.01284) ( 0.20384, -0.00000) (
Occupation matrix for component up-dwn
( 0.17605, -0.17605) ( 0.11406, 0.03522) ( 0.01298, -0.01298) ( -0.03522, -0.11406) ( -0.01450, -0.01450) (
( -0.02532, -0.12059) ( 0.18916, -0.17605) ( -0.00449, 0.02158) ( 0.12228, 0.03353) ( 0.01063, -0.00007) (
( 0.00872, -0.00872) ( -0.00909, -0.03337) ( 0.27649, -0.27649) ( 0.03337, 0.00909) ( 0.00445, 0.00445) (
( 0.12059, 0.02532) ( -0.03353, -0.12228) ( -0.02158, 0.00449) ( 0.17605, -0.18916) ( -0.00007, 0.01063) (
( -0.01165, -0.01165) ( 0.01290, -0.03179) ( 0.00085, 0.00085) ( -0.03179, 0.01290) ( 0.27343, -0.27343) (
Occupation matrix for component dwn-up
( 0.17605, 0.17605) ( -0.02532, 0.12059) ( 0.00872, 0.00872) ( 0.12059, -0.02532) ( -0.01165, 0.01165) (
( 0.11406, -0.03522) ( 0.18916, 0.17605) ( -0.00909, 0.03337) ( -0.03353, 0.12228) ( 0.01290, 0.03179) (
( 0.01298, 0.01298) ( -0.00449, -0.02158) ( 0.27649, 0.27649) ( -0.02158, -0.00449) ( 0.00085, -0.00085) (
( -0.03522, 0.11406) ( 0.12228, -0.03353) ( 0.03337, -0.00909) ( 0.17605, 0.18916) ( -0.03179, -0.01290) (
( -0.01450, 0.01450) ( 0.01063, 0.00007) ( 0.00445, -0.00445) ( -0.00007, -0.01063) ( 0.27343, 0.27343) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.79412, -0.00000) ( -0.03014, -0.03014) ( 0.00000, -0.00456) ( 0.00737, -0.00737) ( -0.02308, 0.00000) (
( -0.03014, 0.03014) ( 0.85363, 0.00000) ( 0.00791, 0.00791) ( 0.00000, 0.03218) ( 0.05284, -0.05284) (
( 0.00000, 0.00456) ( 0.00791, -0.00791) ( 0.75376, -0.00000) ( 0.01703, 0.01703) ( 0.00000, -0.00535) (
( 0.00737, 0.00737) ( 0.00000, -0.03218) ( 0.01703, -0.01703) ( 0.73221, 0.00000) ( -0.01463, -0.01463) (
( -0.02308, -0.00000) ( 0.05284, 0.05284) ( 0.00000, 0.00535) ( -0.01463, 0.01463) ( 0.77178, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.26349, -0.00000) ( -0.14700, -0.14700) ( -0.00000, -0.02123) ( 0.04060, -0.04060) ( -0.11193, 0.00000) (
( -0.14700, 0.14700) ( 0.64090, -0.00000) ( 0.03183, 0.03183) ( 0.00000, 0.11755) ( 0.18053, -0.18053) (
( -0.00000, 0.02123) ( 0.03183, -0.03183) ( 0.20995, -0.00000) ( -0.00641, -0.00641) ( -0.00000, -0.02711) (
( 0.04060, 0.04060) ( -0.00000, -0.11755) ( -0.00641, 0.00641) ( 0.24073, -0.00000) ( -0.04846, -0.04846) (
( -0.11193, -0.00000) ( 0.18053, 0.18053) ( -0.00000, 0.02711) ( -0.04846, 0.04846) ( 0.36806, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.22617, -0.22617) ( 0.08226, 0.00000) ( 0.00978, 0.00978) ( 0.00000, 0.02232) ( 0.06176, -0.06176) (
( 0.00000, -0.10995) ( 0.10470, -0.10470) ( -0.03052, 0.00000) ( -0.03781, -0.03781) ( 0.00000, 0.13122) (
( -0.00302, -0.00302) ( 0.00000, 0.01286) ( 0.27649, -0.27649) ( -0.04720, 0.00000) ( 0.00931, 0.00931) (
( -0.02525, 0.00000) ( 0.05093, 0.05093) ( 0.00000, -0.00635) ( 0.26051, -0.26051) ( 0.02538, 0.00000) (
( 0.03562, -0.03562) ( -0.14585, 0.00000) ( -0.00858, -0.00858) ( 0.00000, -0.04812) ( 0.22332, -0.22332) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.22617, 0.22617) ( 0.00000, 0.10995) ( -0.00302, 0.00302) ( -0.02525, 0.00000) ( 0.03562, 0.03562) (
( 0.08226, 0.00000) ( 0.10470, 0.10470) ( 0.00000, -0.01286) ( 0.05093, -0.05093) ( -0.14585, 0.00000) (
( 0.00978, -0.00978) ( -0.03052, 0.00000) ( 0.27649, 0.27649) ( 0.00000, 0.00635) ( -0.00858, 0.00858) (
( -0.00000, -0.02232) ( -0.03781, 0.03781) ( -0.04720, 0.00000) ( 0.26051, 0.26051) ( -0.00000, 0.04812) (
( 0.06176, 0.06176) ( 0.00000, -0.13122) ( 0.00931, -0.00931) ( 0.02538, 0.00000) ( 0.22332, 0.22332) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.698, -0.000) ( -0.054, -0.054) ( 0.000, 0.026) ( 0.016, -0.016) ( -0.268, 0.268) ( -0.111, -0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.026, -0.026) ( -0.045, 0.000) (
( -0.054, 0.054) ( 0.626, 0.000) ( -0.087, -0.087) ( -0.000, -0.097) ( -0.000, 0.099) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( -0.000, -0.072) ( -0.046, 0.046) (
( -0.000, -0.026) ( -0.087, 0.087) ( 0.492, -0.000) ( -0.124, -0.124) ( 0.033, 0.033) ( -0.000, -0.098) ( -0.161, 0.161) ( -0.261, -0.000) ( 0.151, 0.151) ( -0.000, 0.041) (
( 0.016, 0.016) ( -0.000, 0.097) ( -0.124, 0.124) ( 0.421, -0.000) ( -0.089, -0.000) ( 0.147, 0.147) ( -0.000, -0.044) ( -0.101, 0.101) ( -0.130, -0.000) ( 0.206, 0.206) (
( -0.268, -0.268) ( -0.000, -0.099) ( 0.033, -0.033) ( -0.089, 0.000) ( 0.263, -0.000) ( -0.030, -0.030) ( -0.000, 0.053) ( 0.023, -0.023) ( -0.073, 0.000) ( 0.036, 0.036) (
( -0.111, -0.000) ( -0.041, -0.041) ( -0.000, 0.098) ( 0.147, -0.147) ( -0.030, 0.030) ( 0.737, -0.000) ( 0.076, 0.076) ( 0.000, 0.062) ( 0.128, -0.128) ( -0.141, 0.000) (
( 0.051, -0.051) ( -0.309, -0.000) ( -0.161, -0.161) ( -0.000, 0.044) ( -0.000, -0.053) ( 0.076, -0.076) ( 0.438, 0.000) ( 0.152, 0.152) ( -0.000, 0.050) ( 0.027, -0.027) (
( -0.000, -0.019) ( 0.147, -0.147) ( -0.261, -0.000) ( -0.101, -0.101) ( 0.023, 0.023) ( -0.000, -0.062) ( 0.152, -0.152) ( 0.502, -0.000) ( 0.149, 0.149) ( -0.000, 0.026) (
( 0.026, 0.026) ( -0.000, 0.072) ( 0.151, -0.151) ( -0.130, 0.000) ( -0.073, 0.000) ( 0.128, 0.128) ( -0.000, -0.050) ( 0.149, -0.149) ( 0.680, 0.000) ( 0.087, 0.087) (
( -0.045, 0.000) ( -0.046, -0.046) ( -0.000, -0.041) ( 0.206, -0.206) ( 0.036, -0.036) ( -0.141, -0.000) ( 0.027, 0.027) ( 0.000, -0.026) ( 0.087, -0.087) ( 0.772, -0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.723E-13; max= 13.779E-11
0.0000 0.0000 0.0000 1 1.37793E-10 kpt; spin; max resid(k); each band:
1.64E-16 9.39E-17 6.06E-18 9.14E-18 1.60E-16 1.64E-17 1.69E-17 1.33E-16
4.35E-16 8.53E-16 1.50E-15 3.86E-14 3.48E-15 1.12E-13 1.98E-13 9.92E-17
1.24E-13 2.57E-13 1.35E-15 3.64E-15 2.76E-16 1.43E-16 3.11E-16 1.38E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1557E-28; 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 t89o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.32558 Average Vxc (hartree)= -0.45837
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.91793 -2.76114 -1.68133 -1.67718 -1.63496 -1.51771 -1.50957 -1.48466
0.00206 0.03844 0.12988 0.17707 0.17797 0.18804 0.19109 0.28447
0.42502 0.44340 0.52499 0.52705 1.20139 1.20139 1.20863 1.21187
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5491E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4963E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0820E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0820E-02 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9703E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -2.9703E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3009E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9703E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -2.9703E-04 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 2.3009E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9703E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -2.9703E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3009E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.7340E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.4954E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.8305E-05 at reduced coord. 0.7083 0.5417 0.2500
)Next minimum= 3.8305E-05 at reduced coord. 0.7500 0.4583 0.2917
Integrated= 3.9867E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.5030E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 5.5030E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.2172E-03 at reduced coord. 0.7083 0.5417 0.2500
)Next minimum= 1.2172E-03 at reduced coord. 0.7500 0.4583 0.2917
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.18061004144235E+01
hartree : 2.42520312802322E+01
xc : -3.42988200102063E+00
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
local_psp : -6.64659288970691E+01
spherical_terms : -1.11508948655470E+01
internal : -1.24687159539680E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24687159539680E+02
total_energy_eV : -3.39291016064729E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39954529686704E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
xc_dc : -2.32148135862198E+01
spherical_terms : -7.77830764291042E+00
internal : -1.24687159668500E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24687159668500E+02
total_energy_dc_eV : -3.39291016415266E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.36827450E-04 sigma(3 2)= -9.21909268E-04
sigma(2 2)= -6.36827450E-04 sigma(3 1)= -9.21909268E-04
sigma(3 3)= -6.36827450E-04 sigma(2 1)= -9.21909268E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.8736E+01 GPa]
- sigma(1 1)= -1.87361073E+01 sigma(3 2)= -2.71235025E+01
- sigma(2 2)= -1.87361073E+01 sigma(3 1)= -2.71235025E+01
- sigma(3 3)= -1.87361073E+01 sigma(2 1)= -2.71235025E+01
================================================================================
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
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: 17, paral_kgb: 0, }
...
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_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 34, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.61759865233 -1.226E+02 1.732E+01 4.747E+00
ETOT 2 -124.59528716627 -1.978E+00 2.654E-03 1.385E+01
ETOT 3 -124.60140505995 -6.118E-03 8.648E-06 1.300E+01
ETOT 4 -124.66502155791 -6.362E-02 3.573E-03 4.516E+00
ETOT 5 -124.68441431034 -1.939E-02 5.396E-03 2.025E-01
ETOT 6 -124.68594924167 -1.535E-03 9.793E-04 1.501E-02
ETOT 7 -124.68631383240 -3.646E-04 1.007E-04 1.128E-02
ETOT 8 -124.68682646732 -5.126E-04 7.514E-04 1.936E-03
ETOT 9 -124.68695101866 -1.246E-04 4.712E-05 1.325E-03
ETOT 10 -124.68706778453 -1.168E-04 2.937E-04 2.445E-04
ETOT 11 -124.68709267212 -2.489E-05 6.007E-05 1.267E-04
ETOT 12 -124.68710623016 -1.356E-05 5.210E-05 4.643E-05
ETOT 13 -124.68711244793 -6.218E-06 5.544E-06 2.731E-05
ETOT 14 -124.68711527430 -2.826E-06 1.052E-05 2.938E-06
ETOT 15 -124.68711575618 -4.819E-07 3.612E-07 1.226E-06
ETOT 16 -124.68711582614 -6.995E-08 2.776E-08 6.509E-07
ETOT 17 -124.68711588853 -6.239E-08 1.869E-07 2.022E-07
ETOT 18 -124.68711589859 -1.006E-08 1.326E-08 1.244E-07
ETOT 19 -124.68711591476 -1.617E-08 9.478E-08 1.650E-08
ETOT 20 -124.68711591682 -2.063E-09 1.665E-08 5.274E-09
ETOT 21 -124.68711591719 -3.696E-10 8.413E-10 2.174E-09
ETOT 22 -124.68711591676 4.255E-10 2.550E-09 1.358E-09
ETOT 23 -124.68711591689 -1.313E-10 2.547E-10 8.192E-10
ETOT 24 -124.68711591702 -1.278E-10 3.787E-09 3.600E-10
ETOT 25 -124.68711591707 -4.819E-11 1.945E-10 1.819E-10
ETOT 26 -124.68711591697 1.016E-10 2.067E-09 4.399E-11
ETOT 27 -124.68711591683 1.404E-10 1.419E-10 2.015E-11
ETOT 28 -124.68711591673 9.945E-11 4.763E-09 9.558E-12
ETOT 29 -124.68711591671 2.009E-11 2.691E-10 6.760E-12
ETOT 30 -124.68711591668 2.414E-11 9.581E-09 1.851E-12
ETOT 31 -124.68711591667 1.843E-11 5.222E-10 4.892E-13
ETOT 32 -124.68711591668 -1.690E-11 1.695E-08 2.062E-13
ETOT 33 -124.68711591669 -2.871E-12 1.024E-09 1.446E-13
ETOT 34 -124.68711591669 -4.121E-13 2.576E-08 5.588E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.36671489E-04 sigma(3 2)= -9.20584547E-04
sigma(2 2)= -6.36671489E-04 sigma(3 1)= -9.20584547E-04
sigma(3 3)= -6.36671489E-04 sigma(2 1)= -9.20584547E-04
scprqt: WARNING -
nstep= 34 was not enough SCF cycles to converge;
density residual= 5.588E-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: -4.121E-13, res2: 5.588E-14, residm: 2.576E-08, diffor: null, }
etotal : -1.24687116E+02
entropy : 0.00000000E+00
fermie : 3.25569970E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.36671489E-04, -9.20584547E-04, -9.20584547E-04, ]
- [ -9.20584547E-04, -6.36671489E-04, -9.20584547E-04, ]
- [ -9.20584547E-04, -9.20584547E-04, -6.36671489E-04, ]
pressure_GPa: 1.8732E+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. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 14.433981 2.199774 2.199774 2.199774
---------------------------------------------------------------------
Total magnetization (spheres) 2.199774 2.199774 2.199774
Total magnetization (exact) 2.300979 2.300979 2.300979
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.594213398411542
Compensation charge over fine fft grid = 8.594152234239873
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.40795 0.24768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00559 -0.00559 0.00000 -0.00559 0.00000 0.00464 0.00464 0.00000 0.00464 0.00000
0.24768 0.06898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 0.00086 0.00000 0.00086 0.00000 -0.00063 -0.00063 0.00000 -0.00063 0.00000
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-0.00559 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00470 -0.25456 -0.00032 -0.00439 0.00614 0.00370 -0.20576 0.00055 0.00361 -0.00246
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max. value= 2.93E+00, min. value= -2.41E+00
=== IMAGINARY PART:
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max. value= 3.08E-02, min. value= -2.37E-02
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.32664 0.23540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00356 -0.00356 0.00000 -0.00356 0.00000 0.00306 0.00306 0.00000 0.00306 0.00000
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0.00000 0.00000 0.11755 0.00320 0.00320 2.98358 -0.00176 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00320 0.11755 0.00320 -0.00176 2.98358 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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max. value= 2.98E+00, min. value= -2.33E+00
=== IMAGINARY PART:
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Atom # 1 - Component up-dwn
=== REAL PART:
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Atom # 1 - Component dwn-up
=== REAL PART:
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Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
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Atom # 1 - Component magn (x)
=== REAL PART:
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=== IMAGINARY PART:
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max. value= 1.64E-01, min. value= -1.82E-01
Atom # 1 - Component magn (y)
=== REAL PART:
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max. value= 6.11E-01, min. value= -4.37E-02
=== IMAGINARY PART:
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max. value= 1.82E-01, min. value= -1.82E-01
Atom # 1 - Component magn (z)
=== REAL PART:
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=== IMAGINARY PART:
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max. value= 1.82E-01, min. value= -1.82E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
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-0.00683 0.00994 0.00043 -0.00683 -0.00074 -0.00019 0.00045 -0.00001 -0.00019 0.00001
0.00211 -0.00106 -0.07596 -0.00106 -0.00000 0.00001 -0.00001 0.00543 -0.00001 0.00000
-0.00683 -0.00683 0.00043 0.00994 0.00074 -0.00019 -0.00019 -0.00001 0.00045 -0.00001
0.00000 0.00183 -0.00000 -0.00183 -0.07596 0.00000 0.00001 0.00000 -0.00001 0.00543
=== IMAGINARY PART:
-0.00000 -0.30536 0.00000 0.30536 0.04748 -0.00000 -0.01004 -0.00000 0.01004 -0.00098
0.30536 -0.00000 -0.04112 -0.30536 -0.02374 0.01004 -0.00000 0.00085 -0.01004 0.00049
-0.00000 0.04112 -0.00000 -0.04112 -0.00522 0.00000 0.00240 0.00000 -0.00240 0.00018
-0.30536 0.30536 0.04112 -0.00000 -0.02374 -0.01004 0.01004 -0.00085 -0.00000 0.00049
-0.04748 0.02374 0.00522 0.02374 -0.00000 -0.00277 0.00138 -0.00018 0.00138 0.00000
0.00000 -0.01004 -0.00000 0.01004 0.00277 0.00000 -0.00037 -0.00000 0.00037 -0.00015
0.01004 0.00000 -0.00240 -0.01004 -0.00138 0.00037 0.00000 0.00013 -0.00037 0.00007
0.00000 -0.00085 -0.00000 0.00085 0.00018 0.00000 -0.00013 0.00000 0.00013 -0.00000
-0.01004 0.01004 0.00240 0.00000 -0.00138 -0.00037 0.00037 -0.00013 -0.00000 0.00007
0.00098 -0.00049 -0.00018 -0.00049 -0.00000 0.00015 -0.00007 0.00000 -0.00007 0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.40074 0.10381 0.02495 0.09971 -0.02956 -0.00874 0.00328 -0.00079 0.00282 0.00133
0.10381 0.43158 -0.01552 0.10381 0.02688 0.00328 -0.00751 0.00062 0.00328 -0.00107
0.02495 -0.01552 0.61064 0.01313 0.00588 0.00128 -0.00075 -0.04371 -0.00089 -0.00027
0.09971 0.10381 0.01313 0.40074 -0.03638 0.00282 0.00328 -0.00075 -0.00874 0.00135
-0.02956 0.02688 0.00588 -0.03638 0.60385 0.00029 0.00130 -0.00027 -0.00096 -0.04340
-0.00874 0.00328 0.00128 0.00282 0.00029 -0.00024 0.00014 -0.00006 0.00012 -0.00002
0.00328 -0.00751 -0.00075 0.00328 0.00130 0.00014 -0.00019 0.00004 0.00014 -0.00007
-0.00079 0.00062 -0.04371 -0.00075 -0.00027 -0.00006 0.00004 0.00313 0.00005 0.00001
0.00282 0.00328 -0.00089 -0.00874 -0.00096 0.00012 0.00014 0.00005 -0.00024 0.00004
0.00133 -0.00107 -0.00027 0.00135 -0.04340 -0.00002 -0.00007 0.00001 0.00004 0.00311
=== IMAGINARY PART:
0.00000 0.18244 -0.00483 -0.16422 -0.00334 -0.00006 0.00579 0.00032 -0.00734 -0.00052
-0.18244 -0.00000 0.06156 0.18244 0.03554 -0.00612 0.00000 -0.00497 0.00612 -0.00287
0.00483 -0.06156 0.00000 0.00530 0.00396 0.00025 0.00022 -0.00015 0.00055 -0.00009
0.16422 -0.18244 -0.00530 -0.00000 -0.00251 0.00734 -0.00579 -0.00029 0.00006 0.00054
0.00334 -0.03554 -0.00396 0.00251 -0.00000 0.00049 0.00013 0.00026 -0.00003 0.00015
0.00006 0.00612 -0.00025 -0.00734 -0.00049 -0.00000 0.00020 0.00002 -0.00024 0.00001
-0.00579 -0.00000 -0.00022 0.00579 -0.00013 -0.00020 -0.00000 0.00004 0.00020 0.00002
-0.00032 0.00497 0.00015 0.00029 -0.00026 -0.00002 -0.00004 0.00000 -0.00001 0.00001
0.00734 -0.00612 -0.00055 -0.00006 0.00003 0.00024 -0.00020 0.00001 0.00000 0.00001
0.00052 0.00287 0.00009 -0.00054 -0.00015 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.40074 0.09971 0.02495 0.10381 0.02956 -0.00874 0.00282 -0.00079 0.00328 -0.00133
0.09971 0.40074 0.01313 0.10381 0.03638 0.00282 -0.00874 -0.00075 0.00328 -0.00135
0.02495 0.01313 0.61064 -0.01552 -0.00588 0.00128 -0.00089 -0.04371 -0.00075 0.00027
0.10381 0.10381 -0.01552 0.43158 -0.02688 0.00328 0.00328 0.00062 -0.00751 0.00107
0.02956 0.03638 -0.00588 -0.02688 0.60385 -0.00029 0.00096 0.00027 -0.00130 -0.04340
-0.00874 0.00282 0.00128 0.00328 -0.00029 -0.00024 0.00012 -0.00006 0.00014 0.00002
0.00282 -0.00874 -0.00089 0.00328 0.00096 0.00012 -0.00024 0.00005 0.00014 -0.00004
-0.00079 -0.00075 -0.04371 0.00062 0.00027 -0.00006 0.00005 0.00313 0.00004 -0.00001
0.00328 0.00328 -0.00075 -0.00751 -0.00130 0.00014 0.00014 0.00004 -0.00019 0.00007
-0.00133 -0.00135 0.00027 0.00107 -0.04340 0.00002 -0.00004 -0.00001 0.00007 0.00311
=== IMAGINARY PART:
-0.00000 0.16422 0.00483 -0.18244 -0.00334 0.00006 0.00734 -0.00032 -0.00579 -0.00052
-0.16422 0.00000 0.00530 0.18244 -0.00251 -0.00734 -0.00006 0.00029 0.00579 0.00054
-0.00483 -0.00530 -0.00000 0.06156 0.00396 -0.00025 -0.00055 0.00015 -0.00022 -0.00009
0.18244 -0.18244 -0.06156 0.00000 0.03554 0.00612 -0.00612 0.00497 -0.00000 -0.00287
0.00334 0.00251 -0.00396 -0.03554 0.00000 0.00049 -0.00003 0.00026 0.00013 -0.00015
-0.00006 0.00734 0.00025 -0.00612 -0.00049 0.00000 0.00024 -0.00002 -0.00020 0.00001
-0.00734 0.00006 0.00055 0.00612 0.00003 -0.00024 -0.00000 -0.00001 0.00020 0.00001
0.00032 -0.00029 -0.00015 -0.00497 -0.00026 0.00002 0.00001 -0.00000 0.00004 0.00001
0.00579 -0.00579 0.00022 0.00000 -0.00013 0.00020 -0.00020 -0.00004 0.00000 0.00002
0.00052 -0.00054 0.00009 0.00287 0.00015 -0.00001 -0.00001 -0.00001 -0.00002 0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.43158 0.10381 0.03104 0.10381 0.00000 -0.00751 0.00328 -0.00123 0.00328 -0.00000
0.10381 0.40074 -0.03807 0.09971 0.00682 0.00328 -0.00874 0.00154 0.00282 -0.00002
0.03104 -0.03807 0.60046 -0.03807 -0.00000 0.00150 -0.00039 -0.04324 -0.00039 0.00000
0.10381 0.09971 -0.03807 0.40074 -0.00682 0.00328 0.00282 0.00154 -0.00874 0.00002
0.00000 0.00682 -0.00000 -0.00682 0.61404 -0.00000 0.00125 0.00000 -0.00125 -0.04387
-0.00751 0.00328 0.00150 0.00328 -0.00000 -0.00019 0.00014 -0.00008 0.00014 0.00000
0.00328 -0.00874 -0.00039 0.00282 0.00125 0.00014 -0.00024 0.00001 0.00012 -0.00006
-0.00123 0.00154 -0.04324 0.00154 0.00000 -0.00008 0.00001 0.00311 0.00001 -0.00000
0.00328 0.00282 -0.00039 -0.00874 -0.00125 0.00014 0.00012 0.00001 -0.00024 0.00006
-0.00000 -0.00002 0.00000 0.00002 -0.04387 0.00000 -0.00006 -0.00000 0.00006 0.00313
=== IMAGINARY PART:
-0.00000 0.18244 0.00000 -0.18244 -0.07108 0.00000 0.00612 0.00000 -0.00612 0.00574
-0.18244 -0.00000 0.00048 0.16422 0.00585 -0.00579 0.00006 0.00061 0.00734 -0.00002
-0.00000 -0.00048 0.00000 0.00048 0.00396 -0.00000 -0.00030 0.00000 0.00030 -0.00035
0.18244 -0.16422 -0.00048 0.00000 0.00585 0.00579 -0.00734 -0.00061 -0.00006 -0.00002
0.07108 -0.00585 -0.00396 -0.00585 0.00000 -0.00025 -0.00046 -0.00000 -0.00046 -0.00000
-0.00000 0.00579 0.00000 -0.00579 0.00025 0.00000 0.00020 -0.00000 -0.00020 -0.00005
-0.00612 -0.00006 0.00030 0.00734 0.00046 -0.00020 0.00000 0.00000 0.00024 -0.00002
-0.00000 -0.00061 -0.00000 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001
0.00612 -0.00734 -0.00030 0.00006 0.00046 0.00020 -0.00024 -0.00000 -0.00000 -0.00002
-0.00574 0.00002 0.00035 0.00002 0.00000 0.00005 0.00002 -0.00001 0.00002 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21824285E+01
local Mag. y is 0.21824285E+01
local Mag. z is 0.21824285E+01
norm of Mag. is 0.37800770E+01
(along mag axis) occ. for majority spin is = 4.70435
(along mag axis) occ. for minority spin is = 0.92428
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.80605, -0.00000) ( -0.03050, -0.05250) ( -0.00698, 0.00000) ( -0.03050, 0.05250) ( 0.00000, -0.01123) (
( -0.03050, 0.05250) ( 0.79293, -0.00000) ( -0.00647, -0.01754) ( -0.03218, -0.06072) ( -0.01487, -0.00770) (
( -0.00698, -0.00000) ( -0.00647, 0.01754) ( 0.75378, -0.00000) ( -0.00647, -0.01754) ( -0.00000, -0.00054) (
( -0.03050, -0.05250) ( -0.03218, 0.06072) ( -0.00647, 0.01754) ( 0.79293, 0.00000) ( 0.01487, -0.00770) (
( 0.00000, 0.01123) ( -0.01487, 0.00770) ( -0.00000, 0.00054) ( 0.01487, 0.00770) ( 0.75984, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.42774, 0.00000) ( -0.11925, -0.20835) ( -0.03383, -0.00000) ( -0.11925, 0.20835) ( -0.00000, 0.05196) (
( -0.11925, 0.20835) ( 0.44086, 0.00000) ( 0.02687, -0.01774) ( -0.11757, -0.20013) ( -0.02047, -0.01267) (
( -0.03383, 0.00000) ( 0.02687, 0.01774) ( 0.20984, -0.00000) ( 0.02687, -0.01774) ( 0.00000, -0.00407) (
( -0.11925, -0.20835) ( -0.11757, 0.20013) ( 0.02687, 0.01774) ( 0.44086, -0.00000) ( 0.02047, -0.01267) (
( -0.00000, -0.05196) ( -0.02047, 0.01267) ( 0.00000, 0.00407) ( 0.02047, 0.01267) ( 0.20379, -0.00000) (
Occupation matrix for component up-dwn
( 0.17603, -0.17603) ( 0.11408, 0.03523) ( 0.01286, -0.01286) ( -0.03523, -0.11408) ( -0.01436, -0.01436) (
( -0.02533, -0.12062) ( 0.18916, -0.17603) ( -0.00451, 0.02145) ( 0.12230, 0.03355) ( 0.01047, -0.00004) (
( 0.00866, -0.00866) ( -0.00891, -0.03327) ( 0.27651, -0.27651) ( 0.03327, 0.00891) ( 0.00439, 0.00439) (
( 0.12062, 0.02533) ( -0.03355, -0.12230) ( -0.02145, 0.00451) ( 0.17603, -0.18916) ( -0.00004, 0.01047) (
( -0.01171, -0.01171) ( 0.01278, -0.03163) ( 0.00086, 0.00086) ( -0.03163, 0.01278) ( 0.27348, -0.27348) (
Occupation matrix for component dwn-up
( 0.17603, 0.17603) ( -0.02533, 0.12062) ( 0.00866, 0.00866) ( 0.12062, -0.02533) ( -0.01171, 0.01171) (
( 0.11408, -0.03523) ( 0.18916, 0.17603) ( -0.00891, 0.03327) ( -0.03355, 0.12230) ( 0.01278, 0.03163) (
( 0.01286, 0.01286) ( -0.00451, -0.02145) ( 0.27651, 0.27651) ( -0.02145, -0.00451) ( 0.00086, -0.00086) (
( -0.03523, 0.11408) ( 0.12230, -0.03355) ( 0.03327, -0.00891) ( 0.17603, 0.18916) ( -0.03163, -0.01278) (
( -0.01436, 0.01436) ( 0.01047, 0.00004) ( 0.00439, -0.00439) ( -0.00004, -0.01047) ( 0.27348, 0.27348) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.79417, -0.00000) ( -0.03022, -0.03022) ( -0.00000, -0.00455) ( 0.00741, -0.00741) ( -0.02311, 0.00000) (
( -0.03022, 0.03022) ( 0.85365, 0.00000) ( 0.00783, 0.00783) ( 0.00000, 0.03218) ( 0.05279, -0.05279) (
( -0.00000, 0.00455) ( 0.00783, -0.00783) ( 0.75378, -0.00000) ( 0.01697, 0.01697) ( -0.00000, -0.00532) (
( 0.00741, 0.00741) ( 0.00000, -0.03218) ( 0.01697, -0.01697) ( 0.73220, 0.00000) ( -0.01458, -0.01458) (
( -0.02311, -0.00000) ( 0.05279, 0.05279) ( -0.00000, 0.00532) ( -0.01458, 0.01458) ( 0.77172, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.26380, -0.00000) ( -0.14723, -0.14723) ( 0.00000, -0.02104) ( 0.04065, -0.04065) ( -0.11197, -0.00000) (
( -0.14723, 0.14723) ( 0.64099, -0.00000) ( 0.03154, 0.03154) ( 0.00000, 0.11757) ( 0.18037, -0.18037) (
( 0.00000, 0.02104) ( 0.03154, -0.03154) ( 0.20984, -0.00000) ( -0.00646, -0.00646) ( 0.00000, -0.02680) (
( 0.04065, 0.04065) ( -0.00000, -0.11757) ( -0.00646, 0.00646) ( 0.24074, -0.00000) ( -0.04845, -0.04845) (
( -0.11197, 0.00000) ( 0.18037, 0.18037) ( 0.00000, 0.02680) ( -0.04845, 0.04845) ( 0.36772, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.22609, -0.22609) ( 0.08245, 0.00000) ( 0.00970, 0.00970) ( 0.00000, 0.02245) ( 0.06176, -0.06176) (
( 0.00000, -0.11015) ( 0.10467, -0.10467) ( -0.03034, 0.00000) ( -0.03781, -0.03781) ( 0.00000, 0.13109) (
( -0.00302, -0.00302) ( 0.00000, 0.01261) ( 0.27651, -0.27651) ( -0.04705, 0.00000) ( 0.00922, 0.00922) (
( -0.02529, 0.00000) ( 0.05094, 0.05094) ( 0.00000, -0.00638) ( 0.26052, -0.26052) ( 0.02536, 0.00000) (
( 0.03569, -0.03569) ( -0.14571, 0.00000) ( -0.00849, -0.00849) ( 0.00000, -0.04801) ( 0.22343, -0.22343) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.22609, 0.22609) ( 0.00000, 0.11015) ( -0.00302, 0.00302) ( -0.02529, 0.00000) ( 0.03569, 0.03569) (
( 0.08245, 0.00000) ( 0.10467, 0.10467) ( 0.00000, -0.01261) ( 0.05094, -0.05094) ( -0.14571, -0.00000) (
( 0.00970, -0.00970) ( -0.03034, 0.00000) ( 0.27651, 0.27651) ( 0.00000, 0.00638) ( -0.00849, 0.00849) (
( -0.00000, -0.02245) ( -0.03781, 0.03781) ( -0.04705, 0.00000) ( 0.26052, 0.26052) ( -0.00000, 0.04801) (
( 0.06176, 0.06176) ( 0.00000, -0.13109) ( 0.00922, -0.00922) ( 0.02536, 0.00000) ( 0.22343, 0.22343) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.698, -0.000) ( -0.054, -0.054) ( -0.000, 0.026) ( 0.016, -0.016) ( -0.268, 0.268) ( -0.111, -0.000) ( 0.051, 0.051) ( 0.000, 0.019) ( 0.026, -0.026) ( -0.044, -0.000) (
( -0.054, 0.054) ( 0.626, 0.000) ( -0.087, -0.087) ( 0.000, -0.097) ( 0.000, 0.099) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( 0.000, -0.072) ( -0.046, 0.046) (
( -0.000, -0.026) ( -0.087, 0.087) ( 0.492, -0.000) ( -0.124, -0.124) ( 0.033, 0.033) ( -0.000, -0.098) ( -0.161, 0.161) ( -0.261, -0.000) ( 0.151, 0.151) ( -0.000, 0.041) (
( 0.016, 0.016) ( 0.000, 0.097) ( -0.124, 0.124) ( 0.420, -0.000) ( -0.089, -0.000) ( 0.147, 0.147) ( 0.000, -0.044) ( -0.101, 0.101) ( -0.131, -0.000) ( 0.206, 0.206) (
( -0.268, -0.268) ( 0.000, -0.099) ( 0.033, -0.033) ( -0.089, -0.000) ( 0.264, -0.000) ( -0.031, -0.031) ( 0.000, 0.053) ( 0.023, -0.023) ( -0.073, -0.000) ( 0.036, 0.036) (
( -0.111, -0.000) ( -0.041, -0.041) ( 0.000, 0.098) ( 0.147, -0.147) ( -0.031, 0.031) ( 0.738, -0.000) ( 0.076, 0.076) ( -0.000, 0.063) ( 0.128, -0.128) ( -0.141, -0.000) (
( 0.051, -0.051) ( -0.309, -0.000) ( -0.161, -0.161) ( 0.000, 0.044) ( 0.000, -0.053) ( 0.076, -0.076) ( 0.438, 0.000) ( 0.151, 0.151) ( 0.000, 0.050) ( 0.027, -0.027) (
( -0.000, -0.019) ( 0.147, -0.147) ( -0.261, -0.000) ( -0.101, -0.101) ( 0.023, 0.023) ( -0.000, -0.063) ( 0.151, -0.151) ( 0.502, -0.000) ( 0.149, 0.149) ( -0.000, 0.026) (
( 0.026, 0.026) ( 0.000, 0.072) ( 0.151, -0.151) ( -0.131, 0.000) ( -0.073, 0.000) ( 0.128, 0.128) ( 0.000, -0.050) ( 0.149, -0.149) ( 0.680, 0.000) ( 0.087, 0.087) (
( -0.044, 0.000) ( -0.046, -0.046) ( 0.000, -0.041) ( 0.206, -0.206) ( 0.036, -0.036) ( -0.141, -0.000) ( 0.027, 0.027) ( -0.000, -0.026) ( 0.087, -0.087) ( 0.772, -0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.733E-10; max= 25.759E-09
0.0000 0.0000 0.0000 1 2.57593E-08 kpt; spin; max resid(k); each band:
4.97E-17 9.48E-18 2.76E-18 1.50E-18 2.41E-18 3.07E-18 2.49E-18 2.17E-18
2.86E-17 7.22E-17 4.20E-17 1.50E-14 1.70E-15 1.30E-15 2.26E-14 8.75E-17
1.91E-15 4.78E-14 7.78E-17 7.51E-16 5.75E-17 1.20E-17 1.11E-17 2.58E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 4.7600E-29; max dE/dt= 3.3658E-29; 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 t89o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.32557 Average Vxc (hartree)= -0.45837
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.91795 -2.76115 -1.68141 -1.67717 -1.63495 -1.51774 -1.50956 -1.48468
0.00206 0.03844 0.12981 0.17703 0.17795 0.18805 0.19113 0.28461
0.42517 0.44325 0.52490 0.52696 1.20139 1.20139 1.20865 1.21186
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5490E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4963E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0820E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.0820E-02 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9693E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -2.9693E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3010E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9693E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -2.9693E-04 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 2.3010E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -2.9693E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -2.9693E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3010E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.7344E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.4958E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.8019E-05 at reduced coord. 0.7083 0.5417 0.2500
)Next minimum= 3.8019E-05 at reduced coord. 0.7500 0.4583 0.2917
Integrated= 3.9867E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.5026E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 5.5026E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.2081E-03 at reduced coord. 0.7083 0.5417 0.2500
)Next minimum= 1.2081E-03 at reduced coord. 0.7500 0.4583 0.2917
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.18061089259833E+01
hartree : 2.42518863990748E+01
xc : -3.42988951966872E+00
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
local_psp : -6.64657192856333E+01
spherical_terms : -1.11509169723722E+01
internal : -1.24687115923315E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24687115923315E+02
total_energy_eV : -3.39290897378565E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39955209777570E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.24641112286108E+00
xc_dc : -2.32146656395643E+01
spherical_terms : -7.77834382866618E+00
internal : -1.24687115916686E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24687115916686E+02
total_energy_dc_eV : -3.39290897360527E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.36671489E-04 sigma(3 2)= -9.20584547E-04
sigma(2 2)= -6.36671489E-04 sigma(3 1)= -9.20584547E-04
sigma(3 3)= -6.36671489E-04 sigma(2 1)= -9.20584547E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.8732E+01 GPa]
- sigma(1 1)= -1.87315187E+01 sigma(3 2)= -2.70845279E+01
- sigma(2 2)= -1.87315187E+01 sigma(3 1)= -2.70845279E+01
- sigma(3 3)= -1.87315187E+01 sigma(2 1)= -2.70845279E+01
== 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 -1.2467435585E+02
etotal2 -1.2467377799E+02
etotal3 -1.2467377191E+02
etotal4 -1.2468715967E+02
etotal5 -1.2468711592E+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
- fftalg 512
istwfk 1
ixc -101130
jdtset 1 2 3 4 5
jpawu 3.67493254E-02 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 24
ndtset 5
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 12
nspden 4
nspinor 2
nstep1 31
nstep2 30
nstep3 32
nstep4 33
nstep5 34
nsym 6
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
pawspnorb 1
pawxcdev1 0
pawxcdev2 1
pawxcdev3 2
pawxcdev4 1
pawxcdev5 2
prtvol 3
ptgroupma 30
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 155
spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
strten1 -4.9901297275E-04 -4.9901297275E-04 -4.9901297275E-04
-8.8413956191E-04 -8.8413956191E-04 -8.8413956191E-04
strten2 -4.9841000819E-04 -4.9841000819E-04 -4.9841000819E-04
-8.8759333249E-04 -8.8759333249E-04 -8.8759333249E-04
strten3 -4.9836586982E-04 -4.9836586982E-04 -4.9836586982E-04
-8.8746926503E-04 -8.8746926503E-04 -8.8746926503E-04
strten4 -6.3682745041E-04 -6.3682745041E-04 -6.3682745041E-04
-9.2190926843E-04 -9.2190926843E-04 -9.2190926843E-04
strten5 -6.3667148867E-04 -6.3667148867E-04 -6.3667148867E-04
-9.2058454698E-04 -9.2058454698E-04 -9.2058454698E-04
symafm 1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 4
usepawu2 4
usepawu3 4
usepawu4 1
usepawu5 1
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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] 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
-
- [5] 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
-
- [6] 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= 40.5 wall= 40.6
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 36 COMMENTs to log file.
+Overall time at end (sec) : cpu= 40.5 wall= 40.6
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