vasp.6.2.1 16May21 (build Apr 11 2022 11:28:20) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:50:49-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu_ncl from s
vn 16685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.03 23:33:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.427 0.541- 6 1.35 5 1.36 10 1.36 2 1.53
2 0.439 0.568 0.430- 11 1.13 4 1.39 1 1.53 3 1.54
3 0.575 0.539 0.345- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.345 0.604 0.307- 2 1.39
5 0.263 0.471 0.602- 1 1.36
6 0.371 0.284 0.454- 1 1.35
7 0.612 0.680 0.262- 3 1.36
8 0.671 0.504 0.461- 3 1.36
9 0.569 0.412 0.234- 3 1.35
10 0.468 0.400 0.673- 1 1.36
11 0.450 0.684 0.510- 2 1.13
12 0.501 0.945 0.497-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.384956630 0.427232700 0.541401320
0.438871280 0.567654070 0.429541770
0.575086390 0.538773440 0.345479960
0.344779450 0.604312900 0.306783820
0.263148700 0.471213820 0.602204790
0.371153400 0.283695070 0.454442340
0.611865240 0.679943560 0.262249840
0.671024190 0.504276800 0.460833380
0.568754040 0.412136930 0.234422830
0.467717470 0.399850510 0.673364970
0.449550530 0.683628480 0.509933290
0.501482820 0.945356090 0.497183360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non collinear spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 56
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38495663 0.42723270 0.54140132
0.43887128 0.56765407 0.42954177
0.57508639 0.53877344 0.34547996
0.34477945 0.60431290 0.30678382
0.26314870 0.47121382 0.60220479
0.37115340 0.28369507 0.45444234
0.61186524 0.67994356 0.26224984
0.67102419 0.50427680 0.46083338
0.56875404 0.41213693 0.23442283
0.46771747 0.39985051 0.67336497
0.44955053 0.68362848 0.50993329
0.50148282 0.94535609 0.49718336
position of ions in cartesian coordinates (Angst):
3.84956630 3.41786160 4.33121056
4.38871280 4.54123256 3.43633416
5.75086390 4.31018752 2.76383968
3.44779450 4.83450320 2.45427056
2.63148700 3.76971056 4.81763832
3.71153400 2.26956056 3.63553872
6.11865240 5.43954848 2.09799872
6.71024190 4.03421440 3.68666704
5.68754040 3.29709544 1.87538264
4.67717470 3.19880408 5.38691976
4.49550530 5.46902784 4.07946632
5.01482820 7.56284872 3.97746688
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23266
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 23184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 23172
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 23172
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 23240
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 23240
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 23400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 23216
maximum and minimum number of plane-waves per node : 23400 23172
maximum number of plane-waves: 23400
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 160404. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6576555E+03 (-0.2254312E+04)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6006.72206887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03644914
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00313939
eigenvalues EBANDS = -380.04367940
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.65548875 eV
energy without entropy = 657.65862814 energy(sigma->0) = 657.65653522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5676375E+03 (-0.5368956E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6006.72206887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03644914
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00918579
eigenvalues EBANDS = -947.69346806
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.01802527 eV
energy without entropy = 90.00883948 energy(sigma->0) = 90.01496334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1119635E+03 (-0.1112724E+03)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6006.72206887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03644914
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00558035
eigenvalues EBANDS = -1059.65340285
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.94551495 eV
energy without entropy = -21.95109530 energy(sigma->0) = -21.94737507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3087312E+01 (-0.3068740E+01)
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
augmentation part 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6006.72206887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03644914
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579921
eigenvalues EBANDS = -1062.74093367
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.03282691 eV
energy without entropy = -25.03862612 energy(sigma->0) = -25.03475998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.754 1.401 0.000 2.155
2 0.904 1.964 0.000 2.868
3 0.754 1.397 0.000 2.150
4 1.787 4.485 0.000 6.272
5 1.789 4.519 0.000 6.308
6 1.791 4.533 0.000 6.324
7 1.789 4.522 0.000 6.312
8 1.789 4.513 0.000 6.302
9 1.790 4.528 0.000 6.318
10 1.789 4.515 0.000 6.303
11 0.396 0.056 0.000 0.451
12 0.369 0.000 0.000 0.369
--------------------------------------------------
tot 15.700 36.432 0.000 52.132
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.018 -0.087 0.000 -0.104
3 0.006 -0.004 0.000 0.002
4 0.003 0.018 0.000 0.021
5 0.003 0.028 0.000 0.030
6 0.002 0.022 0.000 0.024
7 0.003 0.025 0.000 0.028
8 0.003 0.028 0.000 0.031
9 0.002 0.024 0.000 0.026
10 0.003 0.028 0.000 0.031
11 0.143 -0.001 0.000 0.142
12 0.213 0.000 0.000 0.213
--------------------------------------------------
tot 0.370 0.077 0.000 0.448
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.017 -0.087 0.000 -0.105
3 0.006 -0.004 0.000 0.002
4 0.003 0.018 0.000 0.021
5 0.003 0.028 0.000 0.030
6 0.002 0.022 0.000 0.024
7 0.003 0.025 0.000 0.028
8 0.003 0.028 0.000 0.031
9 0.002 0.024 0.000 0.027
10 0.003 0.028 0.000 0.031
11 0.143 -0.001 0.000 0.142
12 0.213 0.000 0.000 0.213
--------------------------------------------------
tot 0.370 0.077 0.000 0.448
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.017 -0.087 0.000 -0.105
3 0.006 -0.004 0.000 0.002
4 0.003 0.018 0.000 0.021
5 0.003 0.028 0.000 0.030
6 0.002 0.022 0.000 0.024
7 0.003 0.025 0.000 0.028
8 0.003 0.028 0.000 0.031
9 0.002 0.024 0.000 0.026
10 0.003 0.028 0.000 0.031
11 0.143 -0.001 0.000 0.142
12 0.213 0.000 0.000 0.213
--------------------------------------------------
tot 0.370 0.077 0.000 0.448
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8700477E-01 (-0.8682369E-01)
number of electron 63.0000142 magnetization 6.8271251 6.8269976 6.8270078
augmentation part 9.6128253 magnetization 6.3505435 6.3507774 6.3507447
Broyden mixing:
rms(total) = 0.41277E+01 rms(broyden)= 0.41255E+01
rms(prec ) = 0.42279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6006.72206887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03644914
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579818
eigenvalues EBANDS = -1062.82793741
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.11983168 eV
energy without entropy = -25.12562987 energy(sigma->0) = -25.12176441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.4020172E+02 (-0.1429093E+02)
number of electron 63.0000144 magnetization 4.2096000 4.2093855 4.2094397
augmentation part 9.5019466 magnetization 3.2635492 3.2636416 3.2636181
Broyden mixing:
rms(total) = 0.13461E+01 rms(broyden)= 0.13446E+01
rms(prec ) = 0.14316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6063.83201610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64875476
PAW double counting = 4691.99589091 -4731.13814998
entropy T*S EENTRO = 0.00603618
eigenvalues EBANDS = -999.43643937
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.08189195 eV
energy without entropy = 15.07585577 energy(sigma->0) = 15.07987989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4891135E+02 (-0.4236944E+01)
number of electron 63.0000139 magnetization 2.4202138 2.4200041 2.4201096
augmentation part 9.1399615 magnetization 1.6639664 1.6637623 1.6639078
Broyden mixing:
rms(total) = 0.67341E+00 rms(broyden)= 0.67321E+00
rms(prec ) = 0.71389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6101.41116100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.31325510
PAW double counting = 5099.69385247 -5139.19983699
entropy T*S EENTRO = 0.00609083
eigenvalues EBANDS = -978.06947439
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.82945843 eV
energy without entropy = -33.83554926 energy(sigma->0) = -33.83148871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1498916E+02 (-0.5113985E+00)
number of electron 63.0000139 magnetization 1.0419493 1.0417464 1.0418739
augmentation part 9.1402481 magnetization 0.3805144 0.3804723 0.3803939
Broyden mixing:
rms(total) = 0.35545E+00 rms(broyden)= 0.35525E+00
rms(prec ) = 0.37860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
1.5879 1.0396 0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6098.13852399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.91159474
PAW double counting = 5364.98811004 -5403.57702843
entropy T*S EENTRO = 0.00609261
eigenvalues EBANDS = -984.84667717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.81861665 eV
energy without entropy = -48.82470926 energy(sigma->0) = -48.82064752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.9350149E+01 (-0.5091281E+00)
number of electron 63.0000138 magnetization 0.7300602 0.7298901 0.7299641
augmentation part 9.1502615 magnetization 0.1395812 0.1397921 0.1399234
Broyden mixing:
rms(total) = 0.13037E+00 rms(broyden)= 0.13016E+00
rms(prec ) = 0.14677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.9418 1.1328 0.8544 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6090.84947594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.25866631
PAW double counting = 5574.80594165 -5612.48414224
entropy T*S EENTRO = 0.00608506
eigenvalues EBANDS = -994.74365574
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.16876534 eV
energy without entropy = -58.17485040 energy(sigma->0) = -58.17079369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.548 0.000 2.355
2 0.835 1.678 0.000 2.513
3 0.806 1.546 0.000 2.352
4 1.782 4.371 0.000 6.153
5 1.787 4.388 0.000 6.175
6 1.787 4.395 0.000 6.182
7 1.787 4.386 0.000 6.172
8 1.787 4.387 0.000 6.174
9 1.787 4.393 0.000 6.180
10 1.787 4.386 0.000 6.173
11 0.621 0.038 0.000 0.659
12 0.383 0.000 0.000 0.383
--------------------------------------------------
tot 15.955 35.515 0.000 51.470
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.001 0.000 -0.001
5 -0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 0.000 -0.001 0.000 -0.001
8 0.000 -0.000 0.000 -0.000
9 0.000 -0.001 0.000 -0.001
10 -0.000 -0.002 0.000 -0.002
11 0.001 0.000 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.008 0.000 0.214
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.001 0.000 -0.001
4 -0.000 -0.001 0.000 -0.001
5 0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 -0.000 -0.001 0.000 -0.001
8 0.000 -0.000 0.000 -0.000
9 0.000 -0.001 0.000 -0.001
10 -0.000 -0.002 0.000 -0.002
11 0.001 0.000 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.008 0.000 0.214
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.001 0.000 -0.001
4 -0.000 -0.001 0.000 -0.002
5 0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 -0.000 -0.001 0.000 -0.001
8 0.000 -0.000 0.000 -0.000
9 -0.000 -0.001 0.000 -0.001
10 -0.000 -0.002 0.000 -0.002
11 0.001 0.000 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.009 0.000 0.214
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1533588E+01 (-0.4214117E-01)
number of electron 63.0000138 magnetization 0.6215688 0.6214172 0.6214336
augmentation part 9.1350780 magnetization 0.0496476 0.0495887 0.0495601
Broyden mixing:
rms(total) = 0.54991E-01 rms(broyden)= 0.54869E-01
rms(prec ) = 0.73106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.0128 1.2250 0.8870 0.8870 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6087.10800297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.93879690
PAW double counting = 5626.80510153 -5664.44458024
entropy T*S EENTRO = 0.00606560
eigenvalues EBANDS = -998.73755015
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70235378 eV
energy without entropy = -59.70841938 energy(sigma->0) = -59.70437565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5738098E+00 (-0.1506902E-01)
number of electron 63.0000138 magnetization 0.5846773 0.5845555 0.5845351
augmentation part 9.1295056 magnetization 0.0149042 0.0148037 0.0147570
Broyden mixing:
rms(total) = 0.26014E-01 rms(broyden)= 0.25965E-01
rms(prec ) = 0.32547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.1482 1.6513 1.1194 0.8569 0.7344 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6081.69622179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.23925358
PAW double counting = 5646.70907251 -5684.26398073
entropy T*S EENTRO = 0.00604297
eigenvalues EBANDS = -1004.10814568
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27616358 eV
energy without entropy = -60.28220655 energy(sigma->0) = -60.27817791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.7519728E-01 (-0.2042584E-02)
number of electron 63.0000138 magnetization 0.5849794 0.5848670 0.5848436
augmentation part 9.1306372 magnetization 0.0165216 0.0165663 0.0165426
Broyden mixing:
rms(total) = 0.14281E-01 rms(broyden)= 0.14266E-01
rms(prec ) = 0.19254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.1393 1.6269 1.0530 1.0530 0.8757 0.7112 0.6338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6079.25415523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.09218765
PAW double counting = 5653.02864221 -5690.55574643
entropy T*S EENTRO = 0.00603432
eigenvalues EBANDS = -1006.50613893
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35136086 eV
energy without entropy = -60.35739518 energy(sigma->0) = -60.35337230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2332018E-02 (-0.5502846E-03)
number of electron 63.0000138 magnetization 0.5794015 0.5792931 0.5792716
augmentation part 9.1339935 magnetization 0.0114892 0.0115175 0.0114898
Broyden mixing:
rms(total) = 0.74593E-02 rms(broyden)= 0.74543E-02
rms(prec ) = 0.11494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.0085 2.0085 1.5826 1.0877 0.8762 0.8762 0.6777 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6078.39011019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.05317473
PAW double counting = 5651.37380099 -5688.89727621
entropy T*S EENTRO = 0.00603311
eigenvalues EBANDS = -1007.33713086
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35369288 eV
energy without entropy = -60.35972599 energy(sigma->0) = -60.35570392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1556840E-01 (-0.2603053E-02)
number of electron 63.0000138 magnetization 0.5771469 0.5770357 0.5770179
augmentation part 9.1344367 magnetization 0.0094928 0.0095427 0.0095001
Broyden mixing:
rms(total) = 0.41609E-02 rms(broyden)= 0.41584E-02
rms(prec ) = 0.64142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.2662 2.2662 1.5847 0.9688 0.9688 0.9580 0.7081 0.6540 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6077.07542523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00653192
PAW double counting = 5651.62083870 -5689.15324852
entropy T*S EENTRO = 0.00602921
eigenvalues EBANDS = -1008.61180292
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.36926128 eV
energy without entropy = -60.37529049 energy(sigma->0) = -60.37127101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.557 0.000 2.365
2 0.837 1.684 0.000 2.522
3 0.808 1.554 0.000 2.362
4 1.783 4.367 0.000 6.150
5 1.788 4.386 0.000 6.174
6 1.788 4.393 0.000 6.181
7 1.787 4.384 0.000 6.172
8 1.788 4.385 0.000 6.173
9 1.788 4.392 0.000 6.179
10 1.788 4.385 0.000 6.173
11 0.616 0.039 0.000 0.655
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.960 35.526 0.000 51.487
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.008 0.000 0.229
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.008 0.000 0.229
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.008 0.000 0.229
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2129795E-02 (-0.1218588E-03)
number of electron 63.0000138 magnetization 0.5765616 0.5764503 0.5764397
augmentation part 9.1336624 magnetization 0.0090477 0.0091100 0.0090872
Broyden mixing:
rms(total) = 0.22792E-02 rms(broyden)= 0.22767E-02
rms(prec ) = 0.39819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.6619 2.0814 1.6529 1.0495 1.0495 0.9850 0.7675 0.7675 0.6464 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6076.69976168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99910694
PAW double counting = 5652.54510024 -5690.08106754
entropy T*S EENTRO = 0.00602761
eigenvalues EBANDS = -1008.97861220
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37139107 eV
energy without entropy = -60.37741868 energy(sigma->0) = -60.37340028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1698882E-02 (-0.3680363E-04)
number of electron 63.0000138 magnetization 0.5772688 0.5771616 0.5771557
augmentation part 9.1332397 magnetization 0.0098830 0.0098831 0.0098894
Broyden mixing:
rms(total) = 0.13472E-02 rms(broyden)= 0.13452E-02
rms(prec ) = 0.24245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.8086 1.9622 1.9622 1.1029 1.1029 1.0852 0.8338 0.8338 0.6786 0.6438
0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6076.34375975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99276700
PAW double counting = 5653.36144512 -5690.89763372
entropy T*S EENTRO = 0.00602634
eigenvalues EBANDS = -1009.32975050
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37308995 eV
energy without entropy = -60.37911629 energy(sigma->0) = -60.37509873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2260638E-03 (-0.8942011E-05)
number of electron 63.0000138 magnetization 0.5776792 0.5775732 0.5775688
augmentation part 9.1332604 magnetization 0.0103019 0.0102778 0.0102780
Broyden mixing:
rms(total) = 0.96749E-03 rms(broyden)= 0.96663E-03
rms(prec ) = 0.16178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.8477 2.1714 2.0458 1.1566 1.1566 1.1561 0.9212 0.7770 0.7770 0.6596
0.6348 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6076.11064049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98898666
PAW double counting = 5653.71356189 -5691.24896852
entropy T*S EENTRO = 0.00602584
eigenvalues EBANDS = -1009.56009695
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37331602 eV
energy without entropy = -60.37934186 energy(sigma->0) = -60.37532463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1487015E-03 (-0.3321489E-05)
number of electron 63.0000138 magnetization 0.5776938 0.5775888 0.5775856
augmentation part 9.1332899 magnetization 0.0103221 0.0103190 0.0102850
Broyden mixing:
rms(total) = 0.67843E-03 rms(broyden)= 0.67761E-03
rms(prec ) = 0.10969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.0328 2.4519 2.0848 1.3328 1.1350 1.1350 0.9116 0.8428 0.8428 0.6831
0.6404 0.6404 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6075.96259297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98677453
PAW double counting = 5653.89404131 -5691.42893521
entropy T*S EENTRO = 0.00602563
eigenvalues EBANDS = -1009.70659357
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37346472 eV
energy without entropy = -60.37949035 energy(sigma->0) = -60.37547326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1602211E-03 (-0.2052165E-05)
number of electron 63.0000138 magnetization 0.5776028 0.5774990 0.5774948
augmentation part 9.1332915 magnetization 0.0102403 0.0102297 0.0102337
Broyden mixing:
rms(total) = 0.43153E-03 rms(broyden)= 0.43076E-03
rms(prec ) = 0.74034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
3.2845 2.5761 2.1053 1.4508 1.0884 1.0884 0.9390 0.9390 0.7945 0.6942
0.6942 0.6789 0.6152 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6075.85906192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98526283
PAW double counting = 5654.02013909 -5691.55474226
entropy T*S EENTRO = 0.00602551
eigenvalues EBANDS = -1009.80906374
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37362494 eV
energy without entropy = -60.37965045 energy(sigma->0) = -60.37563344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.557 0.000 2.365
2 0.837 1.685 0.000 2.522
3 0.808 1.554 0.000 2.362
4 1.783 4.367 0.000 6.150
5 1.788 4.386 0.000 6.173
6 1.788 4.393 0.000 6.181
7 1.787 4.384 0.000 6.172
8 1.788 4.385 0.000 6.172
9 1.788 4.392 0.000 6.179
10 1.788 4.385 0.000 6.173
11 0.616 0.039 0.000 0.655
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.961 35.526 0.000 51.487
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 0.000 -0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2306586E-04 (-0.1781646E-05)
number of electron 63.0000138 magnetization 0.5774971 0.5773941 0.5773895
augmentation part 9.1332995 magnetization 0.0101184 0.0101200 0.0101133
Broyden mixing:
rms(total) = 0.38114E-03 rms(broyden)= 0.38048E-03
rms(prec ) = 0.61098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
3.5782 2.6449 2.1106 1.5452 1.1059 1.1059 1.0757 0.8634 0.8634 0.7875
0.6684 0.6684 0.6045 0.6045 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6075.81523272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98471628
PAW double counting = 5654.03325017 -5691.56789291
entropy T*S EENTRO = 0.00602547
eigenvalues EBANDS = -1009.85232985
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37364801 eV
energy without entropy = -60.37967347 energy(sigma->0) = -60.37565650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1567379E-04 (-0.1898612E-05)
number of electron 63.0000138 magnetization 0.5774346 0.5773321 0.5773268
augmentation part 9.1333074 magnetization 0.0100855 0.0100730 0.0100727
Broyden mixing:
rms(total) = 0.36886E-03 rms(broyden)= 0.36743E-03
rms(prec ) = 0.52324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
3.6790 2.6500 2.1150 1.5707 1.1288 1.1288 1.0661 0.8367 0.8367 0.7634
0.7634 0.6394 0.6381 0.6381 0.4505 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6075.78551182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98440337
PAW double counting = 5654.00851353 -5691.54335568
entropy T*S EENTRO = 0.00602546
eigenvalues EBANDS = -1009.88155410
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37366368 eV
energy without entropy = -60.37968914 energy(sigma->0) = -60.37567217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9131327E-06 (-0.1887510E-05)
number of electron 63.0000138 magnetization 0.5774346 0.5773321 0.5773268
augmentation part 9.1333074 magnetization 0.0100855 0.0100730 0.0100727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1646.51784612
-Hartree energ DENC = -6075.76857795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98419347
PAW double counting = 5653.97772920 -5691.51271570
entropy T*S EENTRO = 0.00602550
eigenvalues EBANDS = -1009.89813468
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37366459 eV
energy without entropy = -60.37969010 energy(sigma->0) = -60.37567310
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.4005 2 -61.4172 3 -64.3888 4 -85.6265 5 -86.1560
6 -86.2362 7 -86.1391 8 -86.2331 9 -86.2032 10 -86.2347
11 -42.6127 12 -36.2488
E-fermi : -6.5423 XC(G=0): -2.6129 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6408 1.00000
2 -32.6392 1.00000
3 -32.4922 1.00000
4 -32.4910 1.00000
5 -30.4646 1.00000
6 -30.4631 1.00000
7 -30.3460 1.00000
8 -30.3433 1.00000
9 -30.3107 1.00000
10 -30.3094 1.00000
11 -30.2380 1.00000
12 -30.2368 1.00000
13 -30.1335 1.00000
14 -30.1314 1.00000
15 -19.7865 1.00000
16 -19.7750 1.00000
17 -17.2856 1.00000
18 -17.2832 1.00000
19 -15.9270 1.00000
20 -15.9214 1.00000
21 -14.4546 1.00000
22 -14.4526 1.00000
23 -14.4340 1.00000
24 -14.4273 1.00000
25 -14.3245 1.00000
26 -14.3228 1.00000
27 -14.0236 1.00000
28 -14.0219 1.00000
29 -13.7073 1.00000
30 -13.7053 1.00000
31 -13.0684 1.00000
32 -13.0632 1.00000
33 -12.1293 1.00000
34 -12.1065 1.00000
35 -10.7497 1.00000
36 -10.7465 1.00000
37 -10.7202 1.00000
38 -10.7181 1.00000
39 -10.6123 1.00000
40 -10.6099 1.00000
41 -10.5454 1.00000
42 -10.5436 1.00000
43 -10.0804 1.00000
44 -10.0791 1.00000
45 -10.0358 1.00000
46 -10.0321 1.00000
47 -9.8659 1.00000
48 -9.8646 1.00000
49 -9.7005 1.00000
50 -9.6975 1.00000
51 -9.5605 1.00000
52 -9.5582 1.00000
53 -9.3915 1.00000
54 -9.3873 1.00000
55 -9.1788 1.00000
56 -9.1769 1.00000
57 -9.0640 1.00000
58 -9.0610 1.00000
59 -8.2622 1.00000
60 -8.2078 1.00000
61 -8.1360 1.00000
62 -8.1312 1.00000
63 -6.7371 1.02221
64 -1.0726 0.00000
65 -0.0441 0.00000
66 0.0649 0.00000
67 0.3468 0.00000
68 0.7250 0.00000
69 1.1486 0.00000
70 1.4678 0.00000
71 1.6911 0.00000
72 1.8329 0.00000
73 1.9029 0.00000
74 1.9306 0.00000
75 2.0461 0.00000
76 2.1049 0.00000
77 2.3246 0.00000
78 2.4908 0.00000
79 2.6294 0.00000
80 2.7915 0.00000
81 2.8406 0.00000
82 2.9607 0.00000
83 3.0410 0.00000
84 3.1511 0.00000
85 3.2088 0.00000
86 3.2507 0.00000
87 3.4741 0.00000
88 3.5125 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6405 1.00000
2 -32.6389 1.00000
3 -32.4921 1.00000
4 -32.4909 1.00000
5 -30.4640 1.00000
6 -30.4624 1.00000
7 -30.3451 1.00000
8 -30.3424 1.00000
9 -30.3101 1.00000
10 -30.3088 1.00000
11 -30.2374 1.00000
12 -30.2362 1.00000
13 -30.1328 1.00000
14 -30.1307 1.00000
15 -19.7863 1.00000
16 -19.7749 1.00000
17 -17.2856 1.00000
18 -17.2832 1.00000
19 -15.9264 1.00000
20 -15.9209 1.00000
21 -14.4543 1.00000
22 -14.4523 1.00000
23 -14.4333 1.00000
24 -14.4265 1.00000
25 -14.3242 1.00000
26 -14.3225 1.00000
27 -14.0234 1.00000
28 -14.0217 1.00000
29 -13.7069 1.00000
30 -13.7049 1.00000
31 -13.0682 1.00000
32 -13.0630 1.00000
33 -12.1286 1.00000
34 -12.1059 1.00000
35 -10.7495 1.00000
36 -10.7463 1.00000
37 -10.7199 1.00000
38 -10.7177 1.00000
39 -10.6115 1.00000
40 -10.6091 1.00000
41 -10.5450 1.00000
42 -10.5431 1.00000
43 -10.0799 1.00000
44 -10.0786 1.00000
45 -10.0346 1.00000
46 -10.0310 1.00000
47 -9.8649 1.00000
48 -9.8636 1.00000
49 -9.7001 1.00000
50 -9.6971 1.00000
51 -9.5599 1.00000
52 -9.5576 1.00000
53 -9.3914 1.00000
54 -9.3872 1.00000
55 -9.1780 1.00000
56 -9.1761 1.00000
57 -9.0631 1.00000
58 -9.0600 1.00000
59 -8.2615 1.00000
60 -8.2073 1.00000
61 -8.1351 1.00000
62 -8.1303 1.00000
63 -6.7369 1.02210
64 -1.0586 0.00000
65 -0.0742 0.00000
66 0.0175 0.00000
67 0.5597 0.00000
68 0.8387 0.00000
69 0.9591 0.00000
70 1.0694 0.00000
71 1.4650 0.00000
72 1.7255 0.00000
73 1.8759 0.00000
74 2.1498 0.00000
75 2.2985 0.00000
76 2.5168 0.00000
77 2.6538 0.00000
78 2.6661 0.00000
79 2.7402 0.00000
80 2.7697 0.00000
81 2.9970 0.00000
82 3.0136 0.00000
83 3.0495 0.00000
84 3.0535 0.00000
85 3.1116 0.00000
86 3.1345 0.00000
87 3.2008 0.00000
88 3.3254 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6404 1.00000
2 -32.6388 1.00000
3 -32.4916 1.00000
4 -32.4904 1.00000
5 -30.4642 1.00000
6 -30.4626 1.00000
7 -30.3447 1.00000
8 -30.3420 1.00000
9 -30.3105 1.00000
10 -30.3093 1.00000
11 -30.2376 1.00000
12 -30.2364 1.00000
13 -30.1328 1.00000
14 -30.1306 1.00000
15 -19.7866 1.00000
16 -19.7751 1.00000
17 -17.2853 1.00000
18 -17.2829 1.00000
19 -15.9255 1.00000
20 -15.9205 1.00000
21 -14.4545 1.00000
22 -14.4524 1.00000
23 -14.4321 1.00000
24 -14.4262 1.00000
25 -14.3238 1.00000
26 -14.3222 1.00000
27 -14.0238 1.00000
28 -14.0218 1.00000
29 -13.7071 1.00000
30 -13.7052 1.00000
31 -13.0675 1.00000
32 -13.0625 1.00000
33 -12.1322 1.00000
34 -12.1075 1.00000
35 -10.7487 1.00000
36 -10.7458 1.00000
37 -10.7236 1.00000
38 -10.7186 1.00000
39 -10.6110 1.00000
40 -10.6095 1.00000
41 -10.5455 1.00000
42 -10.5432 1.00000
43 -10.0799 1.00000
44 -10.0784 1.00000
45 -10.0378 1.00000
46 -10.0323 1.00000
47 -9.8655 1.00000
48 -9.8637 1.00000
49 -9.7005 1.00000
50 -9.6974 1.00000
51 -9.5602 1.00000
52 -9.5572 1.00000
53 -9.3883 1.00000
54 -9.3864 1.00000
55 -9.1821 1.00000
56 -9.1768 1.00000
57 -9.0621 1.00000
58 -9.0604 1.00000
59 -8.2785 1.00000
60 -8.2101 1.00000
61 -8.1330 1.00000
62 -8.1301 1.00000
63 -6.6936 0.97803
64 -0.8697 0.00000
65 0.0017 0.00000
66 0.0660 0.00000
67 0.5798 0.00000
68 0.6821 0.00000
69 1.1244 0.00000
70 1.2992 0.00000
71 1.3688 0.00000
72 1.7090 0.00000
73 1.7610 0.00000
74 2.0722 0.00000
75 2.1519 0.00000
76 2.2912 0.00000
77 2.3068 0.00000
78 2.3122 0.00000
79 2.3282 0.00000
80 2.5157 0.00000
81 2.6415 0.00000
82 2.7256 0.00000
83 2.7751 0.00000
84 2.9694 0.00000
85 2.9739 0.00000
86 3.2182 0.00000
87 3.2373 0.00000
88 3.5094 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6401 1.00000
2 -32.6385 1.00000
3 -32.4917 1.00000
4 -32.4905 1.00000
5 -30.4642 1.00000
6 -30.4627 1.00000
7 -30.3455 1.00000
8 -30.3428 1.00000
9 -30.3098 1.00000
10 -30.3085 1.00000
11 -30.2375 1.00000
12 -30.2363 1.00000
13 -30.1331 1.00000
14 -30.1309 1.00000
15 -19.7861 1.00000
16 -19.7747 1.00000
17 -17.2861 1.00000
18 -17.2837 1.00000
19 -15.9256 1.00000
20 -15.9200 1.00000
21 -14.4556 1.00000
22 -14.4536 1.00000
23 -14.4343 1.00000
24 -14.4275 1.00000
25 -14.3242 1.00000
26 -14.3225 1.00000
27 -14.0217 1.00000
28 -14.0200 1.00000
29 -13.7075 1.00000
30 -13.7055 1.00000
31 -13.0675 1.00000
32 -13.0624 1.00000
33 -12.1294 1.00000
34 -12.1066 1.00000
35 -10.7520 1.00000
36 -10.7489 1.00000
37 -10.7187 1.00000
38 -10.7166 1.00000
39 -10.6113 1.00000
40 -10.6089 1.00000
41 -10.5411 1.00000
42 -10.5393 1.00000
43 -10.0803 1.00000
44 -10.0791 1.00000
45 -10.0344 1.00000
46 -10.0308 1.00000
47 -9.8663 1.00000
48 -9.8650 1.00000
49 -9.7003 1.00000
50 -9.6973 1.00000
51 -9.5591 1.00000
52 -9.5567 1.00000
53 -9.3909 1.00000
54 -9.3867 1.00000
55 -9.1795 1.00000
56 -9.1776 1.00000
57 -9.0623 1.00000
58 -9.0592 1.00000
59 -8.2619 1.00000
60 -8.2077 1.00000
61 -8.1355 1.00000
62 -8.1308 1.00000
63 -6.7363 1.02172
64 -1.0115 0.00000
65 -0.1024 0.00000
66 -0.0183 0.00000
67 0.7492 0.00000
68 1.0125 0.00000
69 1.0260 0.00000
70 1.2785 0.00000
71 1.2971 0.00000
72 1.6070 0.00000
73 1.9399 0.00000
74 2.1321 0.00000
75 2.1972 0.00000
76 2.3054 0.00000
77 2.3899 0.00000
78 2.4493 0.00000
79 2.5012 0.00000
80 2.5046 0.00000
81 2.6940 0.00000
82 2.7372 0.00000
83 2.7459 0.00000
84 2.9365 0.00000
85 3.0523 0.00000
86 3.1314 0.00000
87 3.1726 0.00000
88 3.2953 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6407 1.00000
2 -32.6392 1.00000
3 -32.4919 1.00000
4 -32.4907 1.00000
5 -30.4649 1.00000
6 -30.4634 1.00000
7 -30.3453 1.00000
8 -30.3426 1.00000
9 -30.3107 1.00000
10 -30.3095 1.00000
11 -30.2381 1.00000
12 -30.2369 1.00000
13 -30.1333 1.00000
14 -30.1312 1.00000
15 -19.7866 1.00000
16 -19.7751 1.00000
17 -17.2856 1.00000
18 -17.2832 1.00000
19 -15.9257 1.00000
20 -15.9208 1.00000
21 -14.4547 1.00000
22 -14.4526 1.00000
23 -14.4325 1.00000
24 -14.4266 1.00000
25 -14.3239 1.00000
26 -14.3223 1.00000
27 -14.0242 1.00000
28 -14.0223 1.00000
29 -13.7071 1.00000
30 -13.7051 1.00000
31 -13.0681 1.00000
32 -13.0631 1.00000
33 -12.1323 1.00000
34 -12.1077 1.00000
35 -10.7496 1.00000
36 -10.7467 1.00000
37 -10.7243 1.00000
38 -10.7193 1.00000
39 -10.6112 1.00000
40 -10.6097 1.00000
41 -10.5460 1.00000
42 -10.5436 1.00000
43 -10.0805 1.00000
44 -10.0791 1.00000
45 -10.0386 1.00000
46 -10.0332 1.00000
47 -9.8661 1.00000
48 -9.8642 1.00000
49 -9.7012 1.00000
50 -9.6980 1.00000
51 -9.5602 1.00000
52 -9.5572 1.00000
53 -9.3890 1.00000
54 -9.3872 1.00000
55 -9.1828 1.00000
56 -9.1775 1.00000
57 -9.0623 1.00000
58 -9.0606 1.00000
59 -8.2789 1.00000
60 -8.2106 1.00000
61 -8.1332 1.00000
62 -8.1302 1.00000
63 -6.6938 0.97838
64 -0.8619 0.00000
65 -0.0197 0.00000
66 0.0366 0.00000
67 0.7001 0.00000
68 0.8556 0.00000
69 1.1983 0.00000
70 1.3291 0.00000
71 1.3666 0.00000
72 1.4531 0.00000
73 1.4992 0.00000
74 1.6441 0.00000
75 1.6657 0.00000
76 2.2768 0.00000
77 2.2867 0.00000
78 2.4454 0.00000
79 2.5024 0.00000
80 2.7138 0.00000
81 2.8939 0.00000
82 2.9762 0.00000
83 3.0087 0.00000
84 3.3276 0.00000
85 3.3319 0.00000
86 3.4569 0.00000
87 3.5375 0.00000
88 3.6031 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6404 1.00000
2 -32.6388 1.00000
3 -32.4926 1.00000
4 -32.4914 1.00000
5 -30.4645 1.00000
6 -30.4629 1.00000
7 -30.3457 1.00000
8 -30.3430 1.00000
9 -30.3104 1.00000
10 -30.3092 1.00000
11 -30.2380 1.00000
12 -30.2368 1.00000
13 -30.1334 1.00000
14 -30.1313 1.00000
15 -19.7862 1.00000
16 -19.7748 1.00000
17 -17.2865 1.00000
18 -17.2841 1.00000
19 -15.9257 1.00000
20 -15.9201 1.00000
21 -14.4557 1.00000
22 -14.4538 1.00000
23 -14.4346 1.00000
24 -14.4277 1.00000
25 -14.3247 1.00000
26 -14.3230 1.00000
27 -14.0223 1.00000
28 -14.0207 1.00000
29 -13.7077 1.00000
30 -13.7057 1.00000
31 -13.0680 1.00000
32 -13.0628 1.00000
33 -12.1294 1.00000
34 -12.1067 1.00000
35 -10.7531 1.00000
36 -10.7499 1.00000
37 -10.7190 1.00000
38 -10.7168 1.00000
39 -10.6117 1.00000
40 -10.6093 1.00000
41 -10.5414 1.00000
42 -10.5395 1.00000
43 -10.0812 1.00000
44 -10.0799 1.00000
45 -10.0347 1.00000
46 -10.0310 1.00000
47 -9.8667 1.00000
48 -9.8654 1.00000
49 -9.7004 1.00000
50 -9.6975 1.00000
51 -9.5601 1.00000
52 -9.5578 1.00000
53 -9.3918 1.00000
54 -9.3877 1.00000
55 -9.1800 1.00000
56 -9.1781 1.00000
57 -9.0630 1.00000
58 -9.0599 1.00000
59 -8.2623 1.00000
60 -8.2082 1.00000
61 -8.1360 1.00000
62 -8.1312 1.00000
63 -6.7365 1.02184
64 -1.0030 0.00000
65 -0.1124 0.00000
66 -0.0298 0.00000
67 0.7856 0.00000
68 1.0373 0.00000
69 1.2442 0.00000
70 1.3078 0.00000
71 1.4090 0.00000
72 1.4856 0.00000
73 1.5863 0.00000
74 1.7178 0.00000
75 1.7852 0.00000
76 2.0166 0.00000
77 2.4022 0.00000
78 2.5802 0.00000
79 2.5822 0.00000
80 2.8187 0.00000
81 2.8375 0.00000
82 2.9350 0.00000
83 2.9766 0.00000
84 3.0661 0.00000
85 3.3071 0.00000
86 3.3768 0.00000
87 3.4505 0.00000
88 3.5264 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6413 1.00000
2 -32.6398 1.00000
3 -32.4931 1.00000
4 -32.4919 1.00000
5 -30.4657 1.00000
6 -30.4642 1.00000
7 -30.3461 1.00000
8 -30.3434 1.00000
9 -30.3116 1.00000
10 -30.3103 1.00000
11 -30.2396 1.00000
12 -30.2384 1.00000
13 -30.1341 1.00000
14 -30.1320 1.00000
15 -19.7866 1.00000
16 -19.7750 1.00000
17 -17.2868 1.00000
18 -17.2845 1.00000
19 -15.9252 1.00000
20 -15.9202 1.00000
21 -14.4565 1.00000
22 -14.4544 1.00000
23 -14.4334 1.00000
24 -14.4275 1.00000
25 -14.3249 1.00000
26 -14.3233 1.00000
27 -14.0232 1.00000
28 -14.0213 1.00000
29 -13.7082 1.00000
30 -13.7063 1.00000
31 -13.0683 1.00000
32 -13.0633 1.00000
33 -12.1336 1.00000
34 -12.1089 1.00000
35 -10.7539 1.00000
36 -10.7508 1.00000
37 -10.7239 1.00000
38 -10.7190 1.00000
39 -10.6123 1.00000
40 -10.6107 1.00000
41 -10.5432 1.00000
42 -10.5409 1.00000
43 -10.0817 1.00000
44 -10.0802 1.00000
45 -10.0390 1.00000
46 -10.0335 1.00000
47 -9.8685 1.00000
48 -9.8666 1.00000
49 -9.7029 1.00000
50 -9.6998 1.00000
51 -9.5612 1.00000
52 -9.5582 1.00000
53 -9.3897 1.00000
54 -9.3878 1.00000
55 -9.1852 1.00000
56 -9.1798 1.00000
57 -9.0630 1.00000
58 -9.0613 1.00000
59 -8.2805 1.00000
60 -8.2123 1.00000
61 -8.1354 1.00000
62 -8.1325 1.00000
63 -6.6938 0.97830
64 -0.8319 0.00000
65 -0.0308 0.00000
66 0.0167 0.00000
67 0.7887 0.00000
68 1.0874 0.00000
69 1.2756 0.00000
70 1.3596 0.00000
71 1.4070 0.00000
72 1.5124 0.00000
73 1.7037 0.00000
74 1.7667 0.00000
75 1.8632 0.00000
76 1.9056 0.00000
77 2.1164 0.00000
78 2.4789 0.00000
79 2.5865 0.00000
80 2.6162 0.00000
81 2.6678 0.00000
82 2.7361 0.00000
83 2.7663 0.00000
84 2.8270 0.00000
85 2.8818 0.00000
86 2.9705 0.00000
87 3.0107 0.00000
88 3.0952 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6407 1.00000
2 -32.6391 1.00000
3 -32.4920 1.00000
4 -32.4908 1.00000
5 -30.4643 1.00000
6 -30.4628 1.00000
7 -30.3455 1.00000
8 -30.3428 1.00000
9 -30.3099 1.00000
10 -30.3086 1.00000
11 -30.2385 1.00000
12 -30.2373 1.00000
13 -30.1329 1.00000
14 -30.1307 1.00000
15 -19.7864 1.00000
16 -19.7749 1.00000
17 -17.2863 1.00000
18 -17.2840 1.00000
19 -15.9247 1.00000
20 -15.9197 1.00000
21 -14.4559 1.00000
22 -14.4539 1.00000
23 -14.4330 1.00000
24 -14.4271 1.00000
25 -14.3241 1.00000
26 -14.3226 1.00000
27 -14.0226 1.00000
28 -14.0206 1.00000
29 -13.7072 1.00000
30 -13.7053 1.00000
31 -13.0676 1.00000
32 -13.0626 1.00000
33 -12.1327 1.00000
34 -12.1080 1.00000
35 -10.7526 1.00000
36 -10.7496 1.00000
37 -10.7233 1.00000
38 -10.7183 1.00000
39 -10.6110 1.00000
40 -10.6094 1.00000
41 -10.5417 1.00000
42 -10.5394 1.00000
43 -10.0810 1.00000
44 -10.0796 1.00000
45 -10.0379 1.00000
46 -10.0324 1.00000
47 -9.8673 1.00000
48 -9.8654 1.00000
49 -9.7012 1.00000
50 -9.6981 1.00000
51 -9.5599 1.00000
52 -9.5569 1.00000
53 -9.3887 1.00000
54 -9.3868 1.00000
55 -9.1836 1.00000
56 -9.1783 1.00000
57 -9.0612 1.00000
58 -9.0595 1.00000
59 -8.2793 1.00000
60 -8.2109 1.00000
61 -8.1337 1.00000
62 -8.1308 1.00000
63 -6.6932 0.97743
64 -0.8259 0.00000
65 -0.0411 0.00000
66 0.0044 0.00000
67 0.8288 0.00000
68 1.1579 0.00000
69 1.4413 0.00000
70 1.4666 0.00000
71 1.4751 0.00000
72 1.5531 0.00000
73 1.6729 0.00000
74 1.8226 0.00000
75 1.8622 0.00000
76 1.9208 0.00000
77 1.9791 0.00000
78 2.0634 0.00000
79 2.1849 0.00000
80 2.2481 0.00000
81 2.2873 0.00000
82 2.3713 0.00000
83 2.4080 0.00000
84 2.7011 0.00000
85 2.7217 0.00000
86 2.9856 0.00000
87 3.0040 0.00000
88 3.5856 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.565 0.000 14.058 0.000 -0.006 0.000 0.005 0.000 -0.003 0.000 0.020 0.000 -0.016 0.000 0.010 0.000
14.058 0.000 18.706 0.000 -0.008 0.000 0.007 0.000 -0.004 0.000 0.026 0.000 -0.021 0.000 0.013 0.000
-0.006 0.000 -0.008 0.000 -4.689 0.000 -0.006 0.000 0.004 0.003 9.192 0.000 0.013 0.000 -0.008 -0.006
0.005 0.000 0.007 0.000 -0.006 0.000 -4.692 0.000 -0.004 0.000 0.013 0.000 9.196 0.000 0.007 0.000
-0.003 0.000 -0.004 0.000 0.004 -0.003 -0.004 0.000 -4.695 0.000 -0.008 0.006 0.007 0.000 9.202 0.000
0.020 0.000 0.026 0.000 9.192 0.000 0.013 0.000 -0.008 -0.006 -20.176 0.000 -0.026 0.000 0.016 0.015
-0.016 0.000 -0.021 0.000 0.013 0.000 9.196 0.000 0.007 0.000 -0.026 0.000 -20.185 0.000 -0.014 0.000
0.010 0.000 0.013 0.000 -0.008 0.006 0.007 0.000 9.202 0.000 0.016 -0.015 -0.014 0.000 -20.198 0.000
pseudopotential strength for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.003 0.000 -0.000 0.000 -0.000 -0.000 0.006 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.006 0.000 -0.000 0.006 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.003 -0.000 -0.000 0.000 -0.000 0.000 -0.006 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.006 -0.000 0.000 -0.000 0.000 0.000 -0.015 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.006 0.000 0.000 0.015 -0.000 0.000 -0.015 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.006 0.000 0.000 -0.000 0.000 -0.000 0.015 -0.000 -0.000 0.000
pseudopotential strength for first ion, spin component: 3
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 0.006 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.003 -0.000 -0.000 0.003 0.000 -0.000 -0.006 0.000 0.000 -0.006 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.006 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.006 -0.000 -0.000 -0.000 -0.000 0.000 -0.015 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 -0.006 -0.000 0.000 0.015 -0.000 -0.000 0.015 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.006 -0.000 0.000 0.000 0.000 0.000 -0.015 0.000 -0.000 -0.000
pseudopotential strength for first ion, spin component: 4
10.565 0.000 14.058 0.000 -0.006 0.000 0.005 0.000 -0.003 0.000 0.020 0.000 -0.016 0.000 0.010 0.000
14.058 0.000 18.706 0.000 -0.008 0.000 0.007 0.000 -0.004 0.000 0.026 0.000 -0.021 0.000 0.013 0.000
-0.006 0.000 -0.008 0.000 -4.689 0.000 -0.007 0.000 0.004 -0.003 9.192 0.000 0.013 0.000 -0.008 0.006
0.005 0.000 0.007 0.000 -0.007 0.000 -4.691 0.000 -0.004 0.000 0.013 0.000 9.196 0.000 0.007 0.000
-0.003 0.000 -0.004 0.000 0.004 0.003 -0.004 0.000 -4.694 0.000 -0.008 -0.006 0.007 0.000 9.202 0.000
0.020 0.000 0.026 0.000 9.192 0.000 0.013 0.000 -0.008 0.006 -20.176 0.000 -0.026 0.000 0.016 -0.015
-0.016 0.000 -0.021 0.000 0.013 0.000 9.196 0.000 0.007 0.000 -0.026 0.000 -20.185 0.000 -0.014 0.000
0.010 0.000 0.013 0.000 -0.008 -0.006 0.007 0.000 9.202 0.000 0.016 0.015 -0.014 0.000 -20.197 0.000
total augmentation occupancy for first ion, spin component: 1
7.624 -3.676 -0.188 0.122 -0.094 -0.052 0.036 -0.026
-3.676 2.010 0.218 -0.160 0.110 0.038 -0.027 0.019
-0.188 0.218 1.482 -0.085 0.058 0.135 0.008 -0.004
0.122 -0.160 -0.085 1.442 -0.048 0.008 0.137 0.004
-0.094 0.110 0.058 -0.048 1.390 -0.004 0.004 0.139
-0.052 0.038 0.135 0.008 -0.004 0.016 0.003 -0.001
0.036 -0.027 0.008 0.137 0.004 0.003 0.017 0.001
-0.026 0.019 -0.004 0.004 0.139 -0.001 0.001 0.018
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 3
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 4
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.557 0.000 2.365
2 0.837 1.685 0.000 2.522
3 0.808 1.554 0.000 2.362
4 1.783 4.367 0.000 6.150
5 1.788 4.386 0.000 6.173
6 1.788 4.393 0.000 6.181
7 1.787 4.384 0.000 6.172
8 1.788 4.385 0.000 6.172
9 1.788 4.392 0.000 6.179
10 1.788 4.385 0.000 6.173
11 0.616 0.039 0.000 0.655
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.961 35.527 0.000 51.487
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 -0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -30.32132 534.14879 1142.68705 122.67286 -319.05045 -206.61461
Hartree 1452.33093 2051.81952 2571.56312 129.46959 -286.54722 -262.86143
E(xc) -330.21266 -330.21883 -330.03052 -0.08282 0.08676 0.44406
Local -2295.81161 -3459.98058 -4576.01648 -259.27691 612.35044 498.82642
n-local -294.05867 -295.53097 -294.19352 -0.38241 -0.70455 1.15444
augment 124.02329 124.34176 122.63948 0.96602 -0.64908 -3.70764
Kinetic 1341.50781 1343.41820 1330.87349 6.52682 -5.21907 -27.15168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7091527 -8.1690398 -8.6442959 -0.1068363 0.2668199 0.0895631
in kB -21.8025110 -20.4503913 -21.6401483 -0.2674541 0.6679574 0.2242124
external PRESSURE = -21.2976836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+02 -.120E+02 -.432E+02 -.455E+02 0.187E+02 0.377E+02 -.330E+01 -.659E+01 0.535E+01 0.774E-03 0.836E-04 0.327E-03
0.126E+02 -.138E+03 -.745E+02 -.788E+01 0.139E+03 0.808E+02 -.480E+01 0.449E+00 -.566E+01 0.171E-03 0.917E-03 0.114E-03
-.537E+02 -.427E+02 0.917E+01 0.455E+02 0.439E+02 -.514E+01 0.808E+01 -.118E+01 -.401E+01 -.387E-03 0.881E-04 0.256E-03
0.391E+03 -.222E+03 0.299E+03 -.426E+03 0.234E+03 -.336E+03 0.358E+02 -.122E+02 0.366E+02 0.229E-02 0.515E-03 -.425E-03
0.525E+03 -.962E+02 -.243E+03 -.574E+03 0.110E+03 0.263E+03 0.500E+02 -.136E+02 -.200E+02 0.199E-02 0.939E-03 0.566E-03
0.180E+03 0.487E+03 0.159E+03 -.186E+03 -.535E+03 -.188E+03 0.628E+01 0.478E+02 0.290E+02 0.305E-02 -.172E-02 -.268E-04
-.253E+03 -.425E+03 0.264E+03 0.268E+03 0.470E+03 -.291E+03 -.154E+02 -.451E+02 0.274E+02 -.252E-02 0.164E-02 0.277E-04
-.506E+03 0.487E+02 -.268E+03 0.546E+03 -.600E+02 0.305E+03 -.399E+02 0.113E+02 -.369E+02 -.120E-02 -.465E-04 0.231E-02
-.135E+03 0.349E+03 0.394E+03 0.133E+03 -.391E+03 -.432E+03 0.253E+01 0.422E+02 0.376E+02 -.181E-02 -.974E-03 -.160E-02
-.209E+03 0.123E+03 -.454E+03 0.242E+03 -.132E+03 0.497E+03 -.331E+02 0.954E+01 -.434E+02 0.198E-02 0.114E-03 0.187E-02
0.674E+00 -.883E+02 -.537E+02 -.244E+00 0.920E+02 0.564E+02 -.454E+00 -.446E+01 -.301E+01 0.215E-03 0.403E-03 0.833E-04
-.639E+01 -.107E+02 -.108E+02 0.642E+01 0.109E+02 0.108E+02 -.224E-01 -.104E+00 0.255E-01 -.318E-04 -.153E-03 0.262E-04
-----------------------------------------------------------------------------------------------
-.571E+01 -.280E+02 -.230E+02 -.222E-13 -.533E-13 -.227E-12 0.571E+01 0.280E+02 0.230E+02 0.452E-02 0.180E-02 0.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84957 3.41786 4.33121 0.033537 0.087750 -0.120693
4.38871 4.54123 3.43633 -0.062024 1.449616 0.667954
5.75086 4.31019 2.76384 -0.150038 -0.014008 0.017646
3.44779 4.83450 2.45427 0.152973 -0.251061 0.048273
2.63149 3.76971 4.81764 0.044734 -0.004072 -0.012917
3.71153 2.26956 3.63554 -0.076165 -0.329466 0.016847
6.11865 5.43955 2.09800 -0.012671 -0.117618 0.043366
6.71024 4.03421 3.68667 -0.061282 -0.005307 -0.090810
5.68754 3.29710 1.87538 0.178737 -0.138143 -0.147772
4.67717 3.19880 5.38692 -0.029794 -0.016241 -0.062958
4.49551 5.46903 4.07947 -0.024876 -0.712605 -0.375373
5.01483 7.56285 3.97747 0.006871 0.051154 0.016436
-----------------------------------------------------------------------------------
total drift: 0.007379 -0.011286 0.016744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.3736645941 eV
energy without entropy= -60.3796900976 energy(sigma->0) = -60.37567310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000188
l= 1
0.0000000 -0.0000029 -0.0000032
-0.0000029 0.0000000 -0.0000033
-0.0000032 -0.0000033 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000124
l= 1
0.0000000 -0.0000021 -0.0000021
-0.0000021 0.0000000 -0.0000019
-0.0000021 -0.0000019 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000189
l= 1
0.0000000 -0.0000035 -0.0000030
-0.0000035 0.0000000 -0.0000029
-0.0000030 -0.0000029 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0003686
l= 1
0.0000000 -0.0000598 -0.0000594
-0.0000598 0.0000000 -0.0000651
-0.0000594 -0.0000651 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0003527
l= 1
0.0000000 -0.0000558 -0.0000601
-0.0000558 0.0000000 -0.0000605
-0.0000601 -0.0000605 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 6 E_soc: -0.0003501
l= 1
0.0000000 -0.0000604 -0.0000584
-0.0000604 0.0000000 -0.0000563
-0.0000584 -0.0000563 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 7 E_soc: -0.0003532
l= 1
0.0000000 -0.0000606 -0.0000599
-0.0000606 0.0000000 -0.0000561
-0.0000599 -0.0000561 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0003522
l= 1
0.0000000 -0.0000577 -0.0000577
-0.0000577 0.0000000 -0.0000607
-0.0000577 -0.0000607 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.0003506
l= 1
0.0000000 -0.0000603 -0.0000581
-0.0000603 0.0000000 -0.0000569
-0.0000581 -0.0000569 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 10 E_soc: -0.0003522
l= 1
0.0000000 -0.0000585 -0.0000568
-0.0000585 0.0000000 -0.0000608
-0.0000568 -0.0000608 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 11 E_soc: 0.0000000
l= 1
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 12 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.557 0.000 2.365
2 0.837 1.685 0.000 2.522
3 0.808 1.554 0.000 2.362
4 1.783 4.367 0.000 6.150
5 1.788 4.386 0.000 6.173
6 1.788 4.393 0.000 6.181
7 1.787 4.384 0.000 6.172
8 1.788 4.385 0.000 6.172
9 1.788 4.392 0.000 6.179
10 1.788 4.385 0.000 6.173
11 0.616 0.039 0.000 0.655
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.961 35.527 0.000 51.487
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 -0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.005 0.000 0.006
3 -0.000 -0.000 0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.001 0.000 0.001
7 0.000 0.001 0.000 0.001
8 -0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 -0.001 0.001 0.000 0.000
12 0.220 0.000 0.000 0.220
--------------------------------------------------
tot 0.220 0.009 0.000 0.229
total amount of memory used by VASP MPI-rank0 160404. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 301.094
User time (sec): 280.952
System time (sec): 20.142
Elapsed time (sec): 302.186
Maximum memory used (kb): 792144.
Average memory used (kb): N/A
Minor page faults: 138110
Major page faults: 8
Voluntary context switches: 5768