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 23:33:31
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 0.386 0.433 0.542- 6 1.34 10 1.36 5 1.36 2 1.53
2 0.442 0.566 0.424- 11 1.17 4 1.38 3 1.53 1 1.53
3 0.578 0.538 0.343- 9 1.34 8 1.36 7 1.36 2 1.53
4 0.349 0.602 0.301- 2 1.38
5 0.262 0.477 0.596- 1 1.36
6 0.374 0.286 0.462- 1 1.34
7 0.617 0.678 0.259- 3 1.36
8 0.672 0.499 0.459- 3 1.36
9 0.571 0.413 0.231- 3 1.34
10 0.467 0.410 0.676- 1 1.36
11 0.452 0.690 0.500- 2 1.17
12 0.478 0.926 0.524-
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)
0.385966290 0.433112170 0.542119480
0.441779670 0.565866290 0.424020670
0.578174140 0.537709240 0.342958490
0.348772870 0.601760410 0.301415440
0.262144750 0.477198360 0.596243480
0.373997320 0.286407920 0.461872890
0.616888130 0.678225340 0.259423460
0.672375700 0.499257720 0.458562090
0.571465050 0.412605040 0.231447370
0.466570490 0.410305480 0.676389250
0.451842200 0.689887390 0.499656920
0.478413570 0.925739010 0.523732160
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)
0.38596629 0.43311217 0.54211948
0.44177967 0.56586629 0.42402067
0.57817414 0.53770924 0.34295849
0.34877287 0.60176041 0.30141544
0.26214475 0.47719836 0.59624348
0.37399732 0.28640792 0.46187289
0.61688813 0.67822534 0.25942346
0.67237570 0.49925772 0.45856209
0.57146505 0.41260504 0.23144737
0.46657049 0.41030548 0.67638925
0.45184220 0.68988739 0.49965692
0.47841357 0.92573901 0.52373216
position of ions in cartesian coordinates (Angst):
3.85966290 3.46489736 4.33695584
4.41779670 4.52693032 3.39216536
5.78174140 4.30167392 2.74366792
3.48772870 4.81408328 2.41132352
2.62144750 3.81758688 4.76994784
3.73997320 2.29126336 3.69498312
6.16888130 5.42580272 2.07538768
6.72375700 3.99406176 3.66849672
5.71465050 3.30084032 1.85157896
4.66570490 3.28244384 5.41111400
4.51842200 5.51909912 3.99725536
4.78413570 7.40591208 4.18985728
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 160401. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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 1347
Maximum index for augmentation-charges 393 (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) : 0.6580524E+03 (-0.2254866E+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 = 1656.23230930
-Hartree energ DENC = -6014.94614310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27921528
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00114171
eigenvalues EBANDS = -381.38418458
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.05241978 eV
energy without entropy = 658.05127807 energy(sigma->0) = 658.05203921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5686320E+03 (-0.5374417E+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 = 1656.23230930
-Hartree energ DENC = -6014.94614310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27921528
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00387141
eigenvalues EBANDS = -950.01117810
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.42041314 eV
energy without entropy = 89.42428454 energy(sigma->0) = 89.42170361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1114850E+03 (-0.1105657E+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 = 1656.23230930
-Hartree energ DENC = -6014.94614310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27921528
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00196127
eigenvalues EBANDS = -1061.50202396
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.06460005 eV
energy without entropy = -22.06656132 energy(sigma->0) = -22.06525381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3049197E+01 (-0.3034297E+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 = 1656.23230930
-Hartree energ DENC = -6014.94614310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27921528
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579876
eigenvalues EBANDS = -1064.55505874
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.11379733 eV
energy without entropy = -25.11959609 energy(sigma->0) = -25.11573025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.756 1.411 0.000 2.168
2 0.898 1.978 0.000 2.876
3 0.756 1.408 0.000 2.164
4 1.787 4.493 0.000 6.280
5 1.789 4.518 0.000 6.307
6 1.791 4.542 0.000 6.333
7 1.789 4.520 0.000 6.309
8 1.789 4.514 0.000 6.303
9 1.790 4.536 0.000 6.326
10 1.789 4.516 0.000 6.305
11 0.374 0.049 0.000 0.424
12 0.363 0.000 0.000 0.363
--------------------------------------------------
tot 15.671 36.485 0.000 52.156
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 -0.003 0.000 0.003
2 -0.014 -0.090 0.000 -0.104
3 0.007 -0.003 0.000 0.003
4 0.003 0.019 0.000 0.022
5 0.003 0.028 0.000 0.031
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 0.027 0.000 0.030
11 0.142 0.001 0.000 0.143
12 0.210 0.000 0.000 0.210
--------------------------------------------------
tot 0.370 0.077 0.000 0.447
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.006 -0.003 0.000 0.003
2 -0.014 -0.090 0.000 -0.104
3 0.007 -0.003 0.000 0.003
4 0.003 0.019 0.000 0.022
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 0.027 0.000 0.030
11 0.142 0.001 0.000 0.143
12 0.209 0.000 0.000 0.210
--------------------------------------------------
tot 0.370 0.077 0.000 0.447
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 -0.003 0.000 0.003
2 -0.014 -0.090 0.000 -0.104
3 0.007 -0.003 0.000 0.003
4 0.003 0.019 0.000 0.022
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 0.027 0.000 0.030
11 0.142 0.001 0.000 0.143
12 0.209 0.000 0.000 0.210
--------------------------------------------------
tot 0.370 0.077 0.000 0.447
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8750928E-01 (-0.8733079E-01)
number of electron 63.0000223 magnetization 6.8271097 6.8269775 6.8270440
augmentation part 9.6238805 magnetization 6.3494182 6.3496318 6.3495766
Broyden mixing:
rms(total) = 0.41282E+01 rms(broyden)= 0.41260E+01
rms(prec ) = 0.42285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6014.94614310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27921528
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579821
eigenvalues EBANDS = -1064.64256746
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.20130661 eV
energy without entropy = -25.20710482 energy(sigma->0) = -25.20323935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4033318E+02 (-0.1410607E+02)
number of electron 63.0000224 magnetization 4.2080252 4.2079434 4.2078141
augmentation part 9.5123541 magnetization 3.2633500 3.2629675 3.2635787
Broyden mixing:
rms(total) = 0.13426E+01 rms(broyden)= 0.13412E+01
rms(prec ) = 0.14283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6072.92020270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68489567
PAW double counting = 4698.79383305 -4737.95839261
entropy T*S EENTRO = 0.00616066
eigenvalues EBANDS = -1000.02669686
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.13187595 eV
energy without entropy = 15.12571529 energy(sigma->0) = 15.12982240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4903169E+02 (-0.4246108E+01)
number of electron 63.0000216 magnetization 2.4152443 2.4151095 2.4150868
augmentation part 9.1512023 magnetization 1.6603740 1.6606598 1.6604655
Broyden mixing:
rms(total) = 0.67197E+00 rms(broyden)= 0.67176E+00
rms(prec ) = 0.71227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6110.87326862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.24282494
PAW double counting = 5110.59278039 -5150.13204937
entropy T*S EENTRO = 0.00624161
eigenvalues EBANDS = -978.28861803
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.89981033 eV
energy without entropy = -33.90605194 energy(sigma->0) = -33.90189087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1484353E+02 (-0.5084706E+00)
number of electron 63.0000216 magnetization 1.0439917 1.0438768 1.0439113
augmentation part 9.1492962 magnetization 0.3828725 0.3829366 0.3828835
Broyden mixing:
rms(total) = 0.35500E+00 rms(broyden)= 0.35480E+00
rms(prec ) = 0.37846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
1.5842 1.0377 0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6107.76765122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.00056912
PAW double counting = 5380.79995522 -5419.43125086
entropy T*S EENTRO = 0.00624242
eigenvalues EBANDS = -984.90348058
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.74333715 eV
energy without entropy = -48.74957958 energy(sigma->0) = -48.74541796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9264227E+01 (-0.5291037E+00)
number of electron 63.0000217 magnetization 0.7314445 0.7313577 0.7314091
augmentation part 9.1574533 magnetization 0.1406991 0.1407901 0.1407581
Broyden mixing:
rms(total) = 0.13440E+00 rms(broyden)= 0.13419E+00
rms(prec ) = 0.15125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.9412 1.1421 0.8551 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6100.46299288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.45736363
PAW double counting = 5593.29129725 -5631.01036903
entropy T*S EENTRO = 0.00623711
eigenvalues EBANDS = -994.84137866
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00756385 eV
energy without entropy = -58.01380096 energy(sigma->0) = -58.00964288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.807 1.557 0.000 2.364
2 0.834 1.680 0.000 2.514
3 0.807 1.555 0.000 2.362
4 1.783 4.377 0.000 6.160
5 1.787 4.388 0.000 6.175
6 1.787 4.403 0.000 6.190
7 1.787 4.385 0.000 6.171
8 1.787 4.390 0.000 6.177
9 1.787 4.400 0.000 6.187
10 1.787 4.389 0.000 6.176
11 0.600 0.035 0.000 0.635
12 0.383 0.000 0.000 0.383
--------------------------------------------------
tot 15.937 35.557 0.000 51.493
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 -0.000
2 0.001 0.004 0.000 0.005
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 -0.002 0.000 -0.001
7 -0.000 -0.002 0.000 -0.002
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 -0.003
11 0.000 0.001 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.005 0.000 0.217
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 -0.000
2 0.001 0.004 0.000 0.005
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 -0.002 0.000 -0.002
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.000 0.000 -0.000
9 0.000 -0.001 0.000 -0.000
10 -0.000 -0.002 0.000 -0.003
11 0.000 0.001 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.004 0.000 0.217
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 -0.000
2 0.001 0.004 0.000 0.005
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 -0.002 0.000 -0.002
7 -0.000 -0.002 0.000 -0.002
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 -0.003
11 0.000 0.001 0.000 0.001
12 0.221 0.000 0.000 0.221
--------------------------------------------------
tot 0.222 -0.005 0.000 0.217
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1555211E+01 (-0.4299286E-01)
number of electron 63.0000217 magnetization 0.6211222 0.6210181 0.6210875
augmentation part 9.1441330 magnetization 0.0489659 0.0493068 0.0488472
Broyden mixing:
rms(total) = 0.56861E-01 rms(broyden)= 0.56738E-01
rms(prec ) = 0.75533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.0177 1.2350 0.8942 0.8942 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6096.45430829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.10420922
PAW double counting = 5646.13919738 -5683.81390298
entropy T*S EENTRO = 0.00621581
eigenvalues EBANDS = -999.09646458
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56277470 eV
energy without entropy = -59.56899052 energy(sigma->0) = -59.56484664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6099886E+00 (-0.1934925E-01)
number of electron 63.0000216 magnetization 0.5869470 0.5868623 0.5869133
augmentation part 9.1379507 magnetization 0.0178613 0.0180133 0.0178130
Broyden mixing:
rms(total) = 0.27192E-01 rms(broyden)= 0.27136E-01
rms(prec ) = 0.33992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.1291 1.6700 1.1102 0.8700 0.7269 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6090.89134337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.37752860
PAW double counting = 5666.72132726 -5704.31201802
entropy T*S EENTRO = 0.00618838
eigenvalues EBANDS = -1004.62672493
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.17276334 eV
energy without entropy = -60.17895171 energy(sigma->0) = -60.17482613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.7781708E-01 (-0.2507193E-02)
number of electron 63.0000216 magnetization 0.5864839 0.5864204 0.5864440
augmentation part 9.1389173 magnetization 0.0187782 0.0188053 0.0187846
Broyden mixing:
rms(total) = 0.14946E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.20301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.1151 1.6710 1.0660 1.0660 0.8854 0.7077 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6088.42122967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.23081616
PAW double counting = 5672.63045969 -5710.19405579
entropy T*S EENTRO = 0.00617660
eigenvalues EBANDS = -1007.05502617
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.25058042 eV
energy without entropy = -60.25675702 energy(sigma->0) = -60.25263929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5031384E-02 (-0.1477756E-02)
number of electron 63.0000216 magnetization 0.5801314 0.5800625 0.5800791
augmentation part 9.1423855 magnetization 0.0128371 0.0129168 0.0128965
Broyden mixing:
rms(total) = 0.81330E-02 rms(broyden)= 0.81274E-02
rms(prec ) = 0.12546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
2.0795 2.0795 1.4448 1.0725 0.8952 0.8952 0.6795 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6087.44779697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.18885479
PAW double counting = 5670.89790497 -5708.45721564
entropy T*S EENTRO = 0.00617354
eigenvalues EBANDS = -1007.99581123
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.25561180 eV
energy without entropy = -60.26178534 energy(sigma->0) = -60.25766965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1768202E-01 (-0.3295886E-02)
number of electron 63.0000216 magnetization 0.5781218 0.5780584 0.5780635
augmentation part 9.1427143 magnetization 0.0111934 0.0111442 0.0111877
Broyden mixing:
rms(total) = 0.46138E-02 rms(broyden)= 0.46102E-02
rms(prec ) = 0.71279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.3208 2.3208 1.5623 0.9601 0.9601 0.9732 0.7139 0.6497 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6085.96800667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.13686135
PAW double counting = 5671.09948456 -5708.66668101
entropy T*S EENTRO = 0.00616641
eigenvalues EBANDS = -1009.43339720
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27329383 eV
energy without entropy = -60.27946023 energy(sigma->0) = -60.27534930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.809 1.565 0.000 2.375
2 0.837 1.686 0.000 2.523
3 0.809 1.563 0.000 2.372
4 1.783 4.374 0.000 6.157
5 1.788 4.386 0.000 6.173
6 1.788 4.401 0.000 6.188
7 1.787 4.383 0.000 6.170
8 1.788 4.388 0.000 6.175
9 1.788 4.398 0.000 6.186
10 1.788 4.388 0.000 6.176
11 0.594 0.035 0.000 0.629
12 0.382 0.000 0.000 0.383
--------------------------------------------------
tot 15.941 35.566 0.000 51.507
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.013
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 0.000 0.000 0.000
8 0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.219 0.016 0.000 0.234
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.013
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 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.219 0.016 0.000 0.234
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.013
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 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.219 0.016 0.000 0.234
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3714233E-02 (-0.2137621E-03)
number of electron 63.0000216 magnetization 0.5770646 0.5769941 0.5769987
augmentation part 9.1419417 magnetization 0.0102048 0.0102197 0.0102023
Broyden mixing:
rms(total) = 0.28383E-02 rms(broyden)= 0.28353E-02
rms(prec ) = 0.47944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.7144 2.1649 1.6071 1.0635 1.0635 0.9285 0.8398 0.6927 0.6530 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6085.57470304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.12892194
PAW double counting = 5671.92947945 -5709.50033919
entropy T*S EENTRO = 0.00616376
eigenvalues EBANDS = -1009.81880973
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27700806 eV
energy without entropy = -60.28317182 energy(sigma->0) = -60.27906265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1988424E-02 (-0.7950146E-04)
number of electron 63.0000216 magnetization 0.5775274 0.5774567 0.5774589
augmentation part 9.1414511 magnetization 0.0107760 0.0107736 0.0107665
Broyden mixing:
rms(total) = 0.18267E-02 rms(broyden)= 0.18244E-02
rms(prec ) = 0.29685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.9391 2.0792 1.8319 1.0945 1.0945 1.0936 0.8370 0.7868 0.6547 0.6547
0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6085.15885136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.12131366
PAW double counting = 5672.82820702 -5710.39920544
entropy T*S EENTRO = 0.00616120
eigenvalues EBANDS = -1010.22890030
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27899648 eV
energy without entropy = -60.28515768 energy(sigma->0) = -60.28105022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4349336E-03 (-0.1694154E-04)
number of electron 63.0000216 magnetization 0.5779101 0.5778382 0.5778466
augmentation part 9.1415169 magnetization 0.0112260 0.0112168 0.0112211
Broyden mixing:
rms(total) = 0.12689E-02 rms(broyden)= 0.12678E-02
rms(prec ) = 0.19168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.9536 2.3408 2.0037 1.2441 1.1446 1.1446 0.8608 0.8608 0.7322 0.6618
0.6287 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.88957558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11669230
PAW double counting = 5673.22193491 -5710.79150503
entropy T*S EENTRO = 0.00615997
eigenvalues EBANDS = -1010.49541673
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27943142 eV
energy without entropy = -60.28559138 energy(sigma->0) = -60.28148474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1823733E-03 (-0.5426128E-05)
number of electron 63.0000216 magnetization 0.5777325 0.5776632 0.5776726
augmentation part 9.1415911 magnetization 0.0110394 0.0110389 0.0110921
Broyden mixing:
rms(total) = 0.72871E-03 rms(broyden)= 0.72779E-03
rms(prec ) = 0.12033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
3.1434 2.5960 2.0492 1.3690 1.1302 1.1302 0.9080 0.9080 0.7527 0.6751
0.6751 0.6221 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.75294169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11474899
PAW double counting = 5673.39097251 -5710.95981643
entropy T*S EENTRO = 0.00615956
eigenvalues EBANDS = -1010.63101548
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27961379 eV
energy without entropy = -60.28577335 energy(sigma->0) = -60.28166698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2380519E-03 (-0.3593211E-05)
number of electron 63.0000216 magnetization 0.5775710 0.5775012 0.5775135
augmentation part 9.1415799 magnetization 0.0109175 0.0109025 0.0108827
Broyden mixing:
rms(total) = 0.59796E-03 rms(broyden)= 0.59681E-03
rms(prec ) = 0.87076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
3.3589 2.7498 2.0764 1.4420 1.0854 1.0854 0.9511 0.9511 0.8566 0.7149
0.6395 0.6395 0.5819 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.64533449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11324816
PAW double counting = 5673.55344604 -5711.12211725
entropy T*S EENTRO = 0.00615925
eigenvalues EBANDS = -1010.73753230
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27985184 eV
energy without entropy = -60.28601110 energy(sigma->0) = -60.28190493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.810 1.566 0.000 2.375
2 0.837 1.687 0.000 2.524
3 0.809 1.563 0.000 2.372
4 1.783 4.374 0.000 6.157
5 1.788 4.386 0.000 6.173
6 1.788 4.400 0.000 6.188
7 1.787 4.383 0.000 6.170
8 1.788 4.388 0.000 6.175
9 1.788 4.398 0.000 6.186
10 1.788 4.388 0.000 6.176
11 0.594 0.035 0.000 0.629
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.941 35.567 0.000 51.508
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7489706E-04 (-0.2513095E-05)
number of electron 63.0000216 magnetization 0.5774624 0.5773930 0.5774058
augmentation part 9.1415737 magnetization 0.0107910 0.0108144 0.0108384
Broyden mixing:
rms(total) = 0.55369E-03 rms(broyden)= 0.55233E-03
rms(prec ) = 0.73578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
3.5821 2.7729 2.1035 1.5320 1.0973 1.0973 1.0545 0.9415 0.7699 0.7068
0.7068 0.6878 0.6121 0.4757 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.59381638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11260686
PAW double counting = 5673.60637432 -5711.17515977
entropy T*S EENTRO = 0.00615913
eigenvalues EBANDS = -1010.78836963
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27992674 eV
energy without entropy = -60.28608587 energy(sigma->0) = -60.28197978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3930592E-04 (-0.1952630E-05)
number of electron 63.0000216 magnetization 0.5773946 0.5773251 0.5773380
augmentation part 9.1415794 magnetization 0.0106859 0.0107053 0.0107412
Broyden mixing:
rms(total) = 0.44509E-03 rms(broyden)= 0.44346E-03
rms(prec ) = 0.59475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
3.7149 2.7992 2.1073 1.5481 1.1287 1.1287 1.1979 0.8596 0.8596 0.7227
0.7227 0.6814 0.6193 0.4852 0.4036 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.56399714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11218137
PAW double counting = 5673.60987446 -5711.17882812
entropy T*S EENTRO = 0.00615914
eigenvalues EBANDS = -1010.81763450
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27996605 eV
energy without entropy = -60.28612519 energy(sigma->0) = -60.28201909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1898263E-04 (-0.1730013E-05)
number of electron 63.0000216 magnetization 0.5773560 0.5772868 0.5773002
augmentation part 9.1415901 magnetization 0.0106980 0.0107037 0.0106952
Broyden mixing:
rms(total) = 0.36831E-03 rms(broyden)= 0.36692E-03
rms(prec ) = 0.48374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
3.8301 2.8104 2.1212 1.5766 1.2492 1.1668 1.1668 0.8404 0.8404 0.7550
0.7550 0.6681 0.6125 0.5357 0.4206 0.4206 0.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.54452701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11193878
PAW double counting = 5673.59038174 -5711.15955228
entropy T*S EENTRO = 0.00615916
eigenvalues EBANDS = -1010.83666416
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27998503 eV
energy without entropy = -60.28614419 energy(sigma->0) = -60.28203808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1480140E-04 (-0.1940620E-05)
number of electron 63.0000216 magnetization 0.5773469 0.5772778 0.5772909
augmentation part 9.1416043 magnetization 0.0106779 0.0106771 0.0106971
Broyden mixing:
rms(total) = 0.40671E-03 rms(broyden)= 0.40464E-03
rms(prec ) = 0.47665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
3.8736 2.8266 2.1211 1.5942 1.2790 1.1776 1.1776 0.8483 0.8483 0.7325
0.7325 0.6879 0.6227 0.6049 0.4326 0.4106 0.4106 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.52924086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11170799
PAW double counting = 5673.57228902 -5711.14159217
entropy T*S EENTRO = 0.00615918
eigenvalues EBANDS = -1010.85160172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.27999983 eV
energy without entropy = -60.28615901 energy(sigma->0) = -60.28205289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.6879834E-05 (-0.1605198E-05)
number of electron 63.0000216 magnetization 0.5773469 0.5772778 0.5772909
augmentation part 9.1416043 magnetization 0.0106779 0.0106771 0.0106971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1656.23230930
-Hartree energ DENC = -6084.52142960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11160270
PAW double counting = 5673.56181377 -5711.13118233
entropy T*S EENTRO = 0.00615918
eigenvalues EBANDS = -1010.85924918
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.28000671 eV
energy without entropy = -60.28616589 energy(sigma->0) = -60.28205977
--------------------------------------------------------------------------------------------------------
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 -64.4068 2 -61.4124 3 -64.3909 4 -85.6623 5 -86.1479
6 -86.2282 7 -86.1223 8 -86.2619 9 -86.1969 10 -86.2556
11 -42.3196 12 -37.4451
E-fermi : -6.5476 XC(G=0): -2.6205 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7007 1.00000
2 -32.6981 1.00000
3 -32.5501 1.00000
4 -32.5477 1.00000
5 -30.5248 1.00000
6 -30.5218 1.00000
7 -30.3537 1.00000
8 -30.3501 1.00000
9 -30.3340 1.00000
10 -30.3318 1.00000
11 -30.2455 1.00000
12 -30.2436 1.00000
13 -30.2005 1.00000
14 -30.1977 1.00000
15 -19.7893 1.00000
16 -19.7655 1.00000
17 -17.3307 1.00000
18 -17.3269 1.00000
19 -15.9153 1.00000
20 -15.9062 1.00000
21 -14.5179 1.00000
22 -14.5142 1.00000
23 -14.4347 1.00000
24 -14.4221 1.00000
25 -14.3601 1.00000
26 -14.3576 1.00000
27 -14.0365 1.00000
28 -14.0343 1.00000
29 -13.7619 1.00000
30 -13.7593 1.00000
31 -13.1017 1.00000
32 -13.0923 1.00000
33 -12.0864 1.00000
34 -12.0393 1.00000
35 -10.7625 1.00000
36 -10.7595 1.00000
37 -10.7166 1.00000
38 -10.7134 1.00000
39 -10.6218 1.00000
40 -10.6186 1.00000
41 -10.5638 1.00000
42 -10.5619 1.00000
43 -10.1178 1.00000
44 -10.1160 1.00000
45 -10.0418 1.00000
46 -10.0342 1.00000
47 -9.8730 1.00000
48 -9.8700 1.00000
49 -9.6655 1.00000
50 -9.6621 1.00000
51 -9.5508 1.00000
52 -9.5483 1.00000
53 -9.4020 1.00000
54 -9.3993 1.00000
55 -9.1604 1.00000
56 -9.1587 1.00000
57 -9.0643 1.00000
58 -9.0619 1.00000
59 -8.2595 1.00000
60 -8.1856 1.00000
61 -8.1803 1.00000
62 -8.1026 1.00000
63 -6.7525 1.02751
64 -1.6026 -0.00000
65 0.0201 0.00000
66 0.1272 0.00000
67 0.3651 0.00000
68 0.6149 0.00000
69 1.1729 0.00000
70 1.4968 0.00000
71 1.5798 0.00000
72 1.8023 0.00000
73 1.8581 0.00000
74 1.9000 0.00000
75 1.9806 0.00000
76 2.1176 0.00000
77 2.3833 0.00000
78 2.5154 0.00000
79 2.6614 0.00000
80 2.8164 0.00000
81 2.8643 0.00000
82 2.9530 0.00000
83 3.0832 0.00000
84 3.2031 0.00000
85 3.2443 0.00000
86 3.2458 0.00000
87 3.4515 0.00000
88 3.5245 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7004 1.00000
2 -32.6979 1.00000
3 -32.5498 1.00000
4 -32.5474 1.00000
5 -30.5242 1.00000
6 -30.5212 1.00000
7 -30.3530 1.00000
8 -30.3494 1.00000
9 -30.3329 1.00000
10 -30.3306 1.00000
11 -30.2453 1.00000
12 -30.2434 1.00000
13 -30.1998 1.00000
14 -30.1970 1.00000
15 -19.7892 1.00000
16 -19.7653 1.00000
17 -17.3307 1.00000
18 -17.3269 1.00000
19 -15.9149 1.00000
20 -15.9058 1.00000
21 -14.5175 1.00000
22 -14.5138 1.00000
23 -14.4341 1.00000
24 -14.4215 1.00000
25 -14.3599 1.00000
26 -14.3573 1.00000
27 -14.0361 1.00000
28 -14.0339 1.00000
29 -13.7615 1.00000
30 -13.7590 1.00000
31 -13.1015 1.00000
32 -13.0921 1.00000
33 -12.0857 1.00000
34 -12.0386 1.00000
35 -10.7619 1.00000
36 -10.7590 1.00000
37 -10.7163 1.00000
38 -10.7132 1.00000
39 -10.6211 1.00000
40 -10.6179 1.00000
41 -10.5630 1.00000
42 -10.5612 1.00000
43 -10.1173 1.00000
44 -10.1154 1.00000
45 -10.0407 1.00000
46 -10.0331 1.00000
47 -9.8721 1.00000
48 -9.8692 1.00000
49 -9.6653 1.00000
50 -9.6618 1.00000
51 -9.5502 1.00000
52 -9.5478 1.00000
53 -9.4017 1.00000
54 -9.3990 1.00000
55 -9.1596 1.00000
56 -9.1579 1.00000
57 -9.0632 1.00000
58 -9.0608 1.00000
59 -8.2589 1.00000
60 -8.1849 1.00000
61 -8.1796 1.00000
62 -8.1020 1.00000
63 -6.7523 1.02743
64 -1.5973 -0.00000
65 -0.0119 0.00000
66 0.0778 0.00000
67 0.5915 0.00000
68 0.8510 0.00000
69 0.9040 0.00000
70 1.0156 0.00000
71 1.3673 0.00000
72 1.6856 0.00000
73 1.8378 0.00000
74 2.1272 0.00000
75 2.3282 0.00000
76 2.5432 0.00000
77 2.6058 0.00000
78 2.6951 0.00000
79 2.7709 0.00000
80 2.8153 0.00000
81 3.0153 0.00000
82 3.0161 0.00000
83 3.0491 0.00000
84 3.0813 0.00000
85 3.0926 0.00000
86 3.1376 0.00000
87 3.1829 0.00000
88 3.3907 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7004 1.00000
2 -32.6978 1.00000
3 -32.5494 1.00000
4 -32.5471 1.00000
5 -30.5243 1.00000
6 -30.5213 1.00000
7 -30.3524 1.00000
8 -30.3488 1.00000
9 -30.3338 1.00000
10 -30.3316 1.00000
11 -30.2451 1.00000
12 -30.2432 1.00000
13 -30.1998 1.00000
14 -30.1970 1.00000
15 -19.7895 1.00000
16 -19.7655 1.00000
17 -17.3303 1.00000
18 -17.3265 1.00000
19 -15.9138 1.00000
20 -15.9053 1.00000
21 -14.5178 1.00000
22 -14.5140 1.00000
23 -14.4323 1.00000
24 -14.4210 1.00000
25 -14.3594 1.00000
26 -14.3571 1.00000
27 -14.0366 1.00000
28 -14.0342 1.00000
29 -13.7616 1.00000
30 -13.7591 1.00000
31 -13.1009 1.00000
32 -13.0916 1.00000
33 -12.0896 1.00000
34 -12.0404 1.00000
35 -10.7602 1.00000
36 -10.7582 1.00000
37 -10.7233 1.00000
38 -10.7148 1.00000
39 -10.6201 1.00000
40 -10.6180 1.00000
41 -10.5630 1.00000
42 -10.5613 1.00000
43 -10.1171 1.00000
44 -10.1153 1.00000
45 -10.0419 1.00000
46 -10.0339 1.00000
47 -9.8725 1.00000
48 -9.8694 1.00000
49 -9.6659 1.00000
50 -9.6620 1.00000
51 -9.5504 1.00000
52 -9.5476 1.00000
53 -9.3997 1.00000
54 -9.3982 1.00000
55 -9.1635 1.00000
56 -9.1586 1.00000
57 -9.0625 1.00000
58 -9.0612 1.00000
59 -8.2878 1.00000
60 -8.1822 1.00000
61 -8.1786 1.00000
62 -8.1052 1.00000
63 -6.6953 0.97265
64 -1.4583 -0.00000
65 0.0662 0.00000
66 0.1311 0.00000
67 0.6007 0.00000
68 0.7052 0.00000
69 1.0761 0.00000
70 1.2472 0.00000
71 1.3368 0.00000
72 1.6253 0.00000
73 1.8280 0.00000
74 1.9714 0.00000
75 2.1257 0.00000
76 2.2840 0.00000
77 2.2908 0.00000
78 2.3226 0.00000
79 2.3419 0.00000
80 2.5704 0.00000
81 2.6887 0.00000
82 2.7321 0.00000
83 2.7487 0.00000
84 2.9489 0.00000
85 2.9782 0.00000
86 3.1885 0.00000
87 3.2854 0.00000
88 3.5389 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6999 1.00000
2 -32.6974 1.00000
3 -32.5496 1.00000
4 -32.5472 1.00000
5 -30.5243 1.00000
6 -30.5214 1.00000
7 -30.3529 1.00000
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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
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pseudopotential strength for first ion, spin component: 3
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pseudopotential strength for first ion, spin component: 4
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 3
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total augmentation occupancy for first ion, spin component: 4
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.810 1.566 0.000 2.375
2 0.837 1.687 0.000 2.524
3 0.809 1.563 0.000 2.372
4 1.783 4.374 0.000 6.157
5 1.788 4.386 0.000 6.173
6 1.788 4.400 0.000 6.188
7 1.787 4.383 0.000 6.170
8 1.788 4.388 0.000 6.175
9 1.788 4.398 0.000 6.186
10 1.788 4.388 0.000 6.176
11 0.594 0.035 0.000 0.629
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.941 35.567 0.000 51.508
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 0.000 0.000 0.000 0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
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 -5.07567 476.23805 1185.06660 109.34027 -315.14434 -209.66092
Hartree 1474.17297 1999.17017 2611.12907 118.46597 -279.67968 -267.46249
E(xc) -330.32190 -330.29459 -330.14857 -0.08376 0.08120 0.45331
Local -2342.35100 -3348.98137 -4658.40258 -235.04417 600.17138 506.87431
n-local -294.12087 -295.71110 -294.32892 -0.31573 -0.83004 1.00402
augment 124.03138 124.28885 122.76215 0.97796 -0.47235 -3.73522
Kinetic 1341.48144 1343.76147 1332.33121 6.44109 -3.28968 -26.91569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3505805 -7.6954365 -7.7579580 -0.2183708 0.8364899 0.5573274
in kB -20.9048606 -19.2647717 -19.4212882 -0.5466700 2.0940705 1.3952145
external PRESSURE = -19.8636402 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
-----------------------------------------------------------------------------------------------
0.481E+02 -.201E+02 -.454E+02 -.448E+02 0.265E+02 0.398E+02 -.333E+01 -.646E+01 0.541E+01 0.839E-03 0.249E-03 -.916E-04
0.975E+01 -.133E+03 -.703E+02 -.492E+01 0.135E+03 0.770E+02 -.488E+01 0.110E+01 -.547E+01 0.391E-03 0.257E-03 0.132E-03
-.556E+02 -.472E+02 0.661E+01 0.475E+02 0.485E+02 -.276E+01 0.801E+01 -.141E+01 -.395E+01 -.452E-03 0.687E-05 0.138E-03
0.389E+03 -.216E+03 0.309E+03 -.425E+03 0.228E+03 -.346E+03 0.361E+02 -.125E+02 0.372E+02 0.224E-02 -.466E-03 0.451E-03
0.531E+03 -.102E+03 -.228E+03 -.582E+03 0.116E+03 0.246E+03 0.509E+02 -.134E+02 -.176E+02 0.206E-02 0.299E-03 -.229E-03
0.171E+03 0.499E+03 0.142E+03 -.176E+03 -.550E+03 -.170E+03 0.564E+01 0.494E+02 0.269E+02 0.224E-02 0.233E-03 0.768E-04
-.260E+03 -.425E+03 0.260E+03 0.276E+03 0.470E+03 -.287E+03 -.160E+02 -.446E+02 0.276E+02 -.163E-02 -.316E-03 0.459E-03
-.504E+03 0.609E+02 -.270E+03 0.544E+03 -.737E+02 0.308E+03 -.395E+02 0.130E+02 -.373E+02 -.133E-02 -.523E-04 0.672E-03
-.132E+03 0.355E+03 0.396E+03 0.129E+03 -.397E+03 -.434E+03 0.267E+01 0.422E+02 0.382E+02 -.993E-03 0.189E-03 -.437E-03
-.201E+03 0.101E+03 -.461E+03 0.234E+03 -.110E+03 0.505E+03 -.327E+02 0.835E+01 -.445E+02 0.109E-02 0.665E-03 0.463E-03
0.100E+01 -.882E+02 -.488E+02 -.644E+00 0.911E+02 0.508E+02 -.347E+00 -.423E+01 -.247E+01 0.158E-03 0.111E-03 -.264E-05
-.270E+01 -.150E+02 -.133E+02 0.271E+01 0.153E+02 0.133E+02 -.161E-01 -.145E+00 0.361E-02 0.776E-04 -.163E-03 -.775E-04
-----------------------------------------------------------------------------------------------
-.655E+01 -.314E+02 -.240E+02 -.109E-12 -.128E-12 0.924E-13 0.656E+01 0.314E+02 0.240E+02 0.470E-02 0.101E-02 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85966 3.46490 4.33696 0.006472 -0.079031 -0.183752
4.41780 4.52693 3.39217 -0.053262 2.753727 1.282861
5.78174 4.30167 2.74367 -0.119709 -0.153970 -0.095721
3.48773 4.81408 2.41132 -0.086857 -0.372858 -0.303465
2.62145 3.81759 4.76995 0.152993 0.159636 0.084858
3.73997 2.29126 3.69498 -0.091756 -0.758397 -0.223542
6.16888 5.42580 2.07539 -0.016757 -0.098869 0.228551
6.72376 3.99406 3.66850 0.058258 0.143324 0.036896
5.71465 3.30084 1.85158 0.157036 -0.459671 -0.443620
4.66570 3.28244 5.41111 -0.016289 0.135854 0.093976
4.51842 5.51910 3.99726 0.007896 -1.336237 -0.500333
4.78414 7.40591 4.18986 0.001974 0.066492 0.023293
-----------------------------------------------------------------------------------
total drift: 0.019010 -0.007656 0.017361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.2800067103 eV
energy without entropy= -60.2861658912 energy(sigma->0) = -60.28205977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 -0.0000022
-0.0000021 0.0000000 -0.0000019
-0.0000022 -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: -0.0000188
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: -0.0003661
l= 1
0.0000000 -0.0000595 -0.0000591
-0.0000595 0.0000000 -0.0000644
-0.0000591 -0.0000644 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: -0.0003528
l= 1
0.0000000 -0.0000554 -0.0000604
-0.0000554 0.0000000 -0.0000606
-0.0000604 -0.0000606 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: -0.0003479
l= 1
0.0000000 -0.0000599 -0.0000582
-0.0000599 0.0000000 -0.0000558
-0.0000582 -0.0000558 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: -0.0003536
l= 1
0.0000000 -0.0000607 -0.0000599
-0.0000607 0.0000000 -0.0000562
-0.0000599 -0.0000562 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: -0.0003511
l= 1
0.0000000 -0.0000577 -0.0000576
-0.0000577 0.0000000 -0.0000603
-0.0000576 -0.0000603 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: -0.0003486
l= 1
0.0000000 -0.0000598 -0.0000578
-0.0000598 0.0000000 -0.0000567
-0.0000578 -0.0000567 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: -0.0003512
l= 1
0.0000000 -0.0000583 -0.0000567
-0.0000583 0.0000000 -0.0000606
-0.0000567 -0.0000606 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 0.810 1.566 0.000 2.375
2 0.837 1.687 0.000 2.524
3 0.809 1.563 0.000 2.372
4 1.783 4.374 0.000 6.157
5 1.788 4.386 0.000 6.173
6 1.788 4.400 0.000 6.188
7 1.787 4.383 0.000 6.170
8 1.788 4.388 0.000 6.175
9 1.788 4.398 0.000 6.186
10 1.788 4.388 0.000 6.176
11 0.594 0.035 0.000 0.629
12 0.382 0.000 0.000 0.382
--------------------------------------------------
tot 15.941 35.567 0.000 51.508
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.002 0.012 0.000 0.014
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 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 0.001 0.000 0.001
10 0.000 0.000 0.000 0.000
11 -0.002 0.002 0.000 -0.000
12 0.218 0.000 0.000 0.218
--------------------------------------------------
tot 0.218 0.016 0.000 0.235
total amount of memory used by VASP MPI-rank0 160401. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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): 322.075
User time (sec): 301.095
System time (sec): 20.981
Elapsed time (sec): 323.708
Maximum memory used (kb): 786620.
Average memory used (kb): N/A
Minor page faults: 136350
Major page faults: 6
Voluntary context switches: 6771