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 23:33:34
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 0.428 0.533- 10 1.35 5 1.35 6 1.37 2 1.50
2 0.442 0.528 0.391- 4 1.33 3 1.50 1 1.50
3 0.583 0.520 0.328- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.353 0.577 0.277- 2 1.33
5 0.263 0.487 0.576- 1 1.35
6 0.370 0.264 0.490- 1 1.37
7 0.619 0.669 0.258- 3 1.36
8 0.670 0.484 0.451- 3 1.35
9 0.596 0.401 0.206- 3 1.37
10 0.465 0.433 0.670- 1 1.35
11 0.472 0.824 0.564- 12 0.75
12 0.432 0.902 0.574- 11 0.75
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)
0.384892730 0.428201560 0.533203630
0.441728910 0.528480880 0.391253510
0.582873370 0.520483820 0.327572730
0.352708630 0.577099660 0.276972660
0.262650690 0.487006110 0.575680140
0.369517430 0.263670320 0.490383490
0.618554730 0.668889310 0.258167380
0.670349280 0.483751060 0.450981820
0.595865840 0.401476360 0.205942620
0.464627900 0.433377350 0.669506240
0.472454740 0.823580990 0.564056260
0.432165900 0.902056940 0.574121220
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)
0.38489273 0.42820156 0.53320363
0.44172891 0.52848088 0.39125351
0.58287337 0.52048382 0.32757273
0.35270863 0.57709966 0.27697266
0.26265069 0.48700611 0.57568014
0.36951743 0.26367032 0.49038349
0.61855473 0.66888931 0.25816738
0.67034928 0.48375106 0.45098182
0.59586584 0.40147636 0.20594262
0.46462790 0.43337735 0.66950624
0.47245474 0.82358099 0.56405626
0.43216590 0.90205694 0.57412122
position of ions in cartesian coordinates (Angst):
3.84892730 3.42561248 4.26562904
4.41728910 4.22784704 3.13002808
5.82873370 4.16387056 2.62058184
3.52708630 4.61679728 2.21578128
2.62650690 3.89604888 4.60544112
3.69517430 2.10936256 3.92306792
6.18554730 5.35111448 2.06533904
6.70349280 3.87000848 3.60785456
5.95865840 3.21181088 1.64754096
4.64627900 3.46701880 5.35604992
4.72454740 6.58864792 4.51245008
4.32165900 7.21645552 4.59296976
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 160403. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. 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 399 (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) : 0.6561683E+03 (-0.2260470E+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 = 1514.33136854
-Hartree energ DENC = -5873.37764010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.04618890
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00077313
eigenvalues EBANDS = -386.70096130
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.16826408 eV
energy without entropy = 656.16903720 energy(sigma->0) = 656.16852178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5626507E+03 (-0.5299293E+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 = 1514.33136854
-Hartree energ DENC = -5873.37764010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.04618890
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00615395
eigenvalues EBANDS = -949.34632514
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.51751941 eV
energy without entropy = 93.52367336 energy(sigma->0) = 93.51957072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1118681E+03 (-0.1103467E+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 = 1514.33136854
-Hartree energ DENC = -5873.37764010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.04618890
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00533464
eigenvalues EBANDS = -1061.22591388
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.35058074 eV
energy without entropy = -18.35591538 energy(sigma->0) = -18.35235895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3314197E+01 (-0.3293301E+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 = 1514.33136854
-Hartree energ DENC = -5873.37764010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.04618890
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00583419
eigenvalues EBANDS = -1064.54061087
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.66477817 eV
energy without entropy = -21.67061236 energy(sigma->0) = -21.66672290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.756 1.419 0.000 2.175
2 0.862 2.086 0.000 2.948
3 0.756 1.416 0.000 2.172
4 1.786 4.540 0.000 6.326
5 1.789 4.526 0.000 6.315
6 1.792 4.550 0.000 6.342
7 1.790 4.531 0.000 6.321
8 1.789 4.521 0.000 6.310
9 1.792 4.542 0.000 6.334
10 1.790 4.528 0.000 6.317
11 0.340 0.021 0.000 0.361
12 0.341 0.021 0.000 0.362
--------------------------------------------------
tot 15.582 36.700 0.000 52.282
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.007 -0.001 0.000 0.006
3 0.007 0.000 0.000 0.008
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.030 0.000 0.032
9 0.003 0.031 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.196 0.012 0.000 0.208
12 0.197 0.012 0.000 0.209
--------------------------------------------------
tot 0.434 0.228 0.000 0.662
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.007 -0.002 0.000 0.006
3 0.007 0.001 0.000 0.008
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.029 0.000 0.032
9 0.003 0.031 0.000 0.034
10 0.003 0.029 0.000 0.032
11 0.196 0.012 0.000 0.208
12 0.197 0.012 0.000 0.209
--------------------------------------------------
tot 0.434 0.228 0.000 0.662
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.008
2 0.007 -0.002 0.000 0.005
3 0.007 0.001 0.000 0.008
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.029 0.000 0.032
8 0.003 0.030 0.000 0.033
9 0.003 0.031 0.000 0.034
10 0.003 0.029 0.000 0.032
11 0.196 0.012 0.000 0.208
12 0.197 0.012 0.000 0.209
--------------------------------------------------
tot 0.434 0.228 0.000 0.662
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1043465E+00 (-0.1040606E+00)
number of electron 63.0000153 magnetization 6.8270572 6.8270347 6.8270519
augmentation part 9.6854747 magnetization 6.3727484 6.3727587 6.3727420
Broyden mixing:
rms(total) = 0.40850E+01 rms(broyden)= 0.40827E+01
rms(prec ) = 0.42327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5873.37764010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.04618890
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579850
eigenvalues EBANDS = -1064.64492164
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.76912464 eV
energy without entropy = -21.77492313 energy(sigma->0) = -21.77105747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3693255E+02 (-0.1181786E+02)
number of electron 63.0000156 magnetization 4.2811522 4.2832237 4.2828363
augmentation part 9.5080008 magnetization 3.3996357 3.3969963 3.3976075
Broyden mixing:
rms(total) = 0.13223E+01 rms(broyden)= 0.13208E+01
rms(prec ) = 0.14174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5950.10287664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.58353485
PAW double counting = 4712.78818376 -4752.13501492
entropy T*S EENTRO = -0.02035822
eigenvalues EBANDS = -977.60138219
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.16342462 eV
energy without entropy = 15.18378284 energy(sigma->0) = 15.17021069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5370114E+02 (-0.7107027E+01)
number of electron 63.0000153 magnetization 2.8665168 2.8683703 2.8683281
augmentation part 9.1420190 magnetization 2.1893026 2.1895616 2.1892888
Broyden mixing:
rms(total) = 0.83093E+00 rms(broyden)= 0.83051E+00
rms(prec ) = 0.96183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5982.27578104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.03086405
PAW double counting = 5103.81043849 -5143.53508518
entropy T*S EENTRO = 0.00591211
eigenvalues EBANDS = -965.22540457
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.53771817 eV
energy without entropy = -38.54363028 energy(sigma->0) = -38.53968887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9121275E+01 (-0.5708702E+00)
number of electron 63.0000154 magnetization 1.2343736 1.2356777 1.2354647
augmentation part 9.1398292 magnetization 0.6249111 0.6250956 0.6250291
Broyden mixing:
rms(total) = 0.48780E+00 rms(broyden)= 0.48765E+00
rms(prec ) = 0.58249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
1.3615 1.1107 0.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5971.95414275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.47733190
PAW double counting = 5300.81818601 -5339.63366275
entropy T*S EENTRO = 0.00586296
eigenvalues EBANDS = -978.02390610
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.65899275 eV
energy without entropy = -47.66485571 energy(sigma->0) = -47.66094707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1088681E+02 (-0.8827146E+00)
number of electron 63.0000153 magnetization 0.8574721 0.8589283 0.8581818
augmentation part 9.1452540 magnetization 0.3248466 0.3244540 0.3251691
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16287E+00
rms(prec ) = 0.19474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
1.3192 1.3192 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5956.29236531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.94598769
PAW double counting = 5536.92123528 -5574.68117243
entropy T*S EENTRO = 0.00584693
eigenvalues EBANDS = -997.09667485
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54580471 eV
energy without entropy = -58.55165164 energy(sigma->0) = -58.54775368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.802 1.552 0.000 2.354
2 0.841 1.652 0.000 2.493
3 0.802 1.550 0.000 2.353
4 1.784 4.372 0.000 6.156
5 1.787 4.386 0.000 6.173
6 1.787 4.379 0.000 6.166
7 1.787 4.383 0.000 6.171
8 1.787 4.387 0.000 6.174
9 1.788 4.377 0.000 6.165
10 1.788 4.386 0.000 6.174
11 0.619 0.027 0.000 0.646
12 0.611 0.027 0.000 0.638
--------------------------------------------------
tot 16.185 35.478 0.000 51.662
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.020 0.235 0.000 0.255
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.055 0.000 0.056
5 0.000 0.002 0.000 0.002
6 0.001 0.017 0.000 0.018
7 -0.000 0.004 0.000 0.004
8 0.000 0.001 0.000 0.001
9 0.000 0.015 0.000 0.016
10 -0.000 0.001 0.000 0.001
11 -0.002 0.000 0.000 -0.001
12 0.001 -0.000 0.000 0.000
--------------------------------------------------
tot 0.016 0.325 0.000 0.341
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.019 0.235 0.000 0.254
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.056 0.000 0.057
5 0.000 0.002 0.000 0.002
6 0.001 0.017 0.000 0.018
7 -0.000 0.004 0.000 0.004
8 0.000 0.001 0.000 0.001
9 0.000 0.015 0.000 0.015
10 -0.000 0.001 0.000 0.001
11 -0.002 0.000 0.000 -0.001
12 0.001 -0.000 0.000 0.001
--------------------------------------------------
tot 0.016 0.325 0.000 0.341
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.020 0.234 0.000 0.254
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.056 0.000 0.056
5 0.000 0.003 0.000 0.003
6 0.001 0.017 0.000 0.018
7 -0.000 0.004 0.000 0.004
8 0.000 0.001 0.000 0.001
9 0.000 0.015 0.000 0.015
10 -0.000 0.001 0.000 0.001
11 -0.002 0.000 0.000 -0.001
12 0.001 -0.000 0.000 0.001
--------------------------------------------------
tot 0.016 0.325 0.000 0.341
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1487660E+01 (-0.6991478E-01)
number of electron 63.0000152 magnetization 0.7211458 0.7224975 0.7215653
augmentation part 9.1288104 magnetization 0.2098871 0.2102231 0.2103617
Broyden mixing:
rms(total) = 0.86154E-01 rms(broyden)= 0.86034E-01
rms(prec ) = 0.11465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
1.8085 1.0853 0.9515 0.9515 0.6498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5950.41251098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.69916866
PAW double counting = 5593.87726194 -5631.51317345
entropy T*S EENTRO = 0.00584455
eigenvalues EBANDS = -1003.34139321
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03346450 eV
energy without entropy = -60.03930905 energy(sigma->0) = -60.03541269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3244713E+00 (-0.8412999E-02)
number of electron 63.0000152 magnetization 0.6033247 0.6050020 0.6035935
augmentation part 9.1307001 magnetization 0.0959341 0.0951163 0.0958308
Broyden mixing:
rms(total) = 0.50027E-01 rms(broyden)= 0.50006E-01
rms(prec ) = 0.73200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
1.9225 1.2670 1.2670 0.8635 0.8635 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5945.45200680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.28510902
PAW double counting = 5616.86123040 -5654.41239028
entropy T*S EENTRO = 0.00584447
eigenvalues EBANDS = -1008.29706054
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35793576 eV
energy without entropy = -60.36378023 energy(sigma->0) = -60.35988391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1825867E+00 (-0.4751920E-02)
number of electron 63.0000152 magnetization 0.5741487 0.5752506 0.5741070
augmentation part 9.1328983 magnetization 0.0683494 0.0698000 0.0689852
Broyden mixing:
rms(total) = 0.26914E-01 rms(broyden)= 0.26897E-01
rms(prec ) = 0.38950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.0598 1.4872 1.4872 0.8709 0.8709 0.6722 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5939.57387901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.94345348
PAW double counting = 5638.39124025 -5675.88905892
entropy T*S EENTRO = 0.00584301
eigenvalues EBANDS = -1014.06945922
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54052244 eV
energy without entropy = -60.54636545 energy(sigma->0) = -60.54247011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9664988E-02 (-0.9502679E-03)
number of electron 63.0000152 magnetization 0.5668282 0.5681059 0.5667965
augmentation part 9.1337198 magnetization 0.0632364 0.0624830 0.0629161
Broyden mixing:
rms(total) = 0.15508E-01 rms(broyden)= 0.15499E-01
rms(prec ) = 0.24786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.2129 1.6775 1.4636 0.9625 0.8625 0.8625 0.6428 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5937.58486688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88666445
PAW double counting = 5645.22281272 -5682.71429908
entropy T*S EENTRO = 0.00584239
eigenvalues EBANDS = -1016.01767899
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55018743 eV
energy without entropy = -60.55602981 energy(sigma->0) = -60.55213489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.7511883E-03 (-0.5074456E-03)
number of electron 63.0000152 magnetization 0.5692078 0.5704694 0.5692506
augmentation part 9.1340863 magnetization 0.0654245 0.0660337 0.0654467
Broyden mixing:
rms(total) = 0.10140E-01 rms(broyden)= 0.10134E-01
rms(prec ) = 0.15597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.4400 1.8723 1.4929 1.0863 0.9370 0.9370 0.6903 0.6305 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5936.22641764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86248639
PAW double counting = 5648.71926224 -5686.22009985
entropy T*S EENTRO = 0.00584203
eigenvalues EBANDS = -1017.34184738
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54943624 eV
energy without entropy = -60.55527827 energy(sigma->0) = -60.55138358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.560 0.000 2.365
2 0.841 1.652 0.000 2.493
3 0.805 1.558 0.000 2.363
4 1.785 4.371 0.000 6.156
5 1.788 4.387 0.000 6.175
6 1.788 4.379 0.000 6.167
7 1.788 4.384 0.000 6.172
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.166
10 1.788 4.388 0.000 6.177
11 0.613 0.027 0.000 0.640
12 0.607 0.027 0.000 0.634
--------------------------------------------------
tot 16.184 35.500 0.000 51.685
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.020 0.235 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.022 0.343 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.020 0.237 0.000 0.257
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.003 0.000 0.003
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.022 0.344 0.000 0.366
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.006
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.022 0.343 0.000 0.365
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2268239E-02 (-0.3092202E-03)
number of electron 63.0000152 magnetization 0.5737581 0.5748963 0.5736834
augmentation part 9.1338721 magnetization 0.0700519 0.0701587 0.0701488
Broyden mixing:
rms(total) = 0.62637E-02 rms(broyden)= 0.62592E-02
rms(prec ) = 0.99493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.6854 1.9551 1.5501 1.0508 1.0508 0.8730 0.8730 0.6796 0.6155 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5935.52788114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85464264
PAW double counting = 5650.05332936 -5687.56468037
entropy T*S EENTRO = 0.00584217
eigenvalues EBANDS = -1018.02429511
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55170448 eV
energy without entropy = -60.55754665 energy(sigma->0) = -60.55365187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2151961E-02 (-0.1679963E-03)
number of electron 63.0000152 magnetization 0.5775464 0.5786746 0.5774602
augmentation part 9.1336368 magnetization 0.0738320 0.0738570 0.0737093
Broyden mixing:
rms(total) = 0.44623E-02 rms(broyden)= 0.44600E-02
rms(prec ) = 0.68590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.9369 2.0427 1.5146 1.1789 1.1789 0.8903 0.8903 0.7132 0.6287 0.5286
0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5935.15780275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85180255
PAW double counting = 5650.43362053 -5687.95034269
entropy T*S EENTRO = 0.00584244
eigenvalues EBANDS = -1018.38831449
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55385644 eV
energy without entropy = -60.55969888 energy(sigma->0) = -60.55580392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1282062E-02 (-0.1179970E-03)
number of electron 63.0000152 magnetization 0.5793872 0.5805347 0.5793420
augmentation part 9.1336921 magnetization 0.0754561 0.0757788 0.0754985
Broyden mixing:
rms(total) = 0.38315E-02 rms(broyden)= 0.38302E-02
rms(prec ) = 0.51842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
3.2844 2.1679 1.4675 1.4675 1.0796 0.9748 0.8870 0.8870 0.6762 0.6260
0.4541 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.92053349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84965085
PAW double counting = 5650.42498225 -5687.94324859
entropy T*S EENTRO = 0.00584262
eigenvalues EBANDS = -1018.62317012
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55513850 eV
energy without entropy = -60.56098112 energy(sigma->0) = -60.55708604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.6168605E-03 (-0.8129384E-04)
number of electron 63.0000152 magnetization 0.5790504 0.5802053 0.5790075
augmentation part 9.1338762 magnetization 0.0751942 0.0752684 0.0751773
Broyden mixing:
rms(total) = 0.22745E-02 rms(broyden)= 0.22730E-02
rms(prec ) = 0.32398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
3.5836 2.2852 1.5526 1.5526 1.0987 1.0987 0.8835 0.8835 0.7004 0.6330
0.5432 0.4253 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.77372049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84823357
PAW double counting = 5650.38191268 -5687.89995594
entropy T*S EENTRO = 0.00584271
eigenvalues EBANDS = -1018.76940585
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55575536 eV
energy without entropy = -60.56159807 energy(sigma->0) = -60.55770293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3114726E-03 (-0.5194211E-04)
number of electron 63.0000152 magnetization 0.5781286 0.5792962 0.5780901
augmentation part 9.1339605 magnetization 0.0742659 0.0743724 0.0742232
Broyden mixing:
rms(total) = 0.20552E-02 rms(broyden)= 0.20542E-02
rms(prec ) = 0.26609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
3.8704 2.4200 1.7346 1.3283 1.3283 1.0725 0.8994 0.8994 0.8238 0.6777
0.6253 0.4561 0.4159 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.72707952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84801992
PAW double counting = 5650.41890941 -5687.93631311
entropy T*S EENTRO = 0.00584274
eigenvalues EBANDS = -1018.81678425
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55606683 eV
energy without entropy = -60.56190958 energy(sigma->0) = -60.55801442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.560 0.000 2.365
2 0.841 1.652 0.000 2.493
3 0.805 1.558 0.000 2.363
4 1.785 4.371 0.000 6.156
5 1.788 4.387 0.000 6.175
6 1.788 4.379 0.000 6.167
7 1.788 4.384 0.000 6.172
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.167
10 1.788 4.388 0.000 6.177
11 0.613 0.027 0.000 0.639
12 0.606 0.027 0.000 0.634
--------------------------------------------------
tot 16.183 35.501 0.000 51.684
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.006
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3249080E-03 (-0.3718753E-04)
number of electron 63.0000152 magnetization 0.5774607 0.5786401 0.5774245
augmentation part 9.1339573 magnetization 0.0735506 0.0737481 0.0735954
Broyden mixing:
rms(total) = 0.14599E-02 rms(broyden)= 0.14589E-02
rms(prec ) = 0.18567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
4.1770 2.5508 1.8550 1.4563 1.4563 1.0277 1.0277 0.8775 0.8775 0.6952
0.6323 0.5610 0.4239 0.3967 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.70312043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84786300
PAW double counting = 5650.46808985 -5687.98496916
entropy T*S EENTRO = 0.00584276
eigenvalues EBANDS = -1018.84143574
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55639174 eV
energy without entropy = -60.56223450 energy(sigma->0) = -60.55833933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2122810E-03 (-0.2424558E-04)
number of electron 63.0000152 magnetization 0.5771690 0.5783661 0.5771464
augmentation part 9.1339222 magnetization 0.0733291 0.0734801 0.0732903
Broyden mixing:
rms(total) = 0.11423E-02 rms(broyden)= 0.11414E-02
rms(prec ) = 0.14021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
4.5172 2.6620 1.9216 1.5405 1.5405 1.0700 1.0700 0.8605 0.8605 0.7688
0.6578 0.6162 0.4452 0.4319 0.3450 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.69962636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84752672
PAW double counting = 5650.45724393 -5687.97391859
entropy T*S EENTRO = 0.00584275
eigenvalues EBANDS = -1018.84501045
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55660402 eV
energy without entropy = -60.56244677 energy(sigma->0) = -60.55855161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1098620E-03 (-0.1553691E-04)
number of electron 63.0000152 magnetization 0.5770005 0.5781859 0.5769726
augmentation part 9.1339110 magnetization 0.0731155 0.0732717 0.0731431
Broyden mixing:
rms(total) = 0.81488E-03 rms(broyden)= 0.81399E-03
rms(prec ) = 0.10235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
4.7136 2.7258 1.9528 1.6448 1.4655 1.0791 1.0791 0.9290 0.8179 0.8179
0.6820 0.6238 0.5526 0.4294 0.3940 0.3222 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.70389967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84714402
PAW double counting = 5650.41674645 -5687.93330029
entropy T*S EENTRO = 0.00584273
eigenvalues EBANDS = -1018.84058510
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55671389 eV
energy without entropy = -60.56255661 energy(sigma->0) = -60.55866146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7519444E-04 (-0.8329830E-05)
number of electron 63.0000152 magnetization 0.5768674 0.5780367 0.5768196
augmentation part 9.1339225 magnetization 0.0729543 0.0731404 0.0729810
Broyden mixing:
rms(total) = 0.64145E-03 rms(broyden)= 0.64089E-03
rms(prec ) = 0.78667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
4.8305 2.7885 1.9822 1.7741 1.3330 1.0913 1.0913 0.9607 0.8684 0.8684
0.7876 0.6498 0.6209 0.4473 0.4380 0.3557 0.3114 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.71228024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84686415
PAW double counting = 5650.37071863 -5687.88718633
entropy T*S EENTRO = 0.00584272
eigenvalues EBANDS = -1018.83208598
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55678908 eV
energy without entropy = -60.56263180 energy(sigma->0) = -60.55873665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4742072E-04 (-0.6807133E-05)
number of electron 63.0000152 magnetization 0.5767824 0.5779539 0.5767384
augmentation part 9.1339367 magnetization 0.0729114 0.0730260 0.0728941
Broyden mixing:
rms(total) = 0.56257E-03 rms(broyden)= 0.56158E-03
rms(prec ) = 0.64693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
5.0040 2.9439 2.0920 1.8346 1.2772 1.2772 1.2027 0.9784 0.9784 0.8508
0.8508 0.6649 0.6272 0.5372 0.4168 0.4168 0.3353 0.2886 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.72381909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84682517
PAW double counting = 5650.33845321 -5687.85493417
entropy T*S EENTRO = 0.00584272
eigenvalues EBANDS = -1018.82054231
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55683650 eV
energy without entropy = -60.56267922 energy(sigma->0) = -60.55878407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.560 0.000 2.365
2 0.841 1.652 0.000 2.493
3 0.805 1.558 0.000 2.363
4 1.785 4.371 0.000 6.156
5 1.788 4.387 0.000 6.175
6 1.788 4.379 0.000 6.167
7 1.788 4.384 0.000 6.172
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.167
10 1.788 4.388 0.000 6.177
11 0.613 0.027 0.000 0.639
12 0.606 0.027 0.000 0.634
--------------------------------------------------
tot 16.183 35.501 0.000 51.684
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2843898E-04 (-0.5360844E-05)
number of electron 63.0000152 magnetization 0.5767691 0.5779305 0.5767252
augmentation part 9.1339358 magnetization 0.0728734 0.0730501 0.0728370
Broyden mixing:
rms(total) = 0.47099E-03 rms(broyden)= 0.47009E-03
rms(prec ) = 0.52622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
5.1996 3.1779 2.2239 1.8350 1.3610 1.3610 1.2609 0.9805 0.9805 0.8485
0.8485 0.6747 0.6353 0.6042 0.4382 0.4382 0.3531 0.3158 0.2622 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.73411837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84694784
PAW double counting = 5650.32711809 -5687.84369563
entropy T*S EENTRO = 0.00584272
eigenvalues EBANDS = -1018.81029757
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55686494 eV
energy without entropy = -60.56270766 energy(sigma->0) = -60.55881251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1708986E-04 (-0.3024132E-05)
number of electron 63.0000152 magnetization 0.5767962 0.5779484 0.5767471
augmentation part 9.1339296 magnetization 0.0728674 0.0730544 0.0729100
Broyden mixing:
rms(total) = 0.32948E-03 rms(broyden)= 0.32877E-03
rms(prec ) = 0.37890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
5.3531 3.3640 2.3049 1.8341 1.5257 1.2717 1.2717 0.9647 0.9647 0.8700
0.8700 0.7189 0.6572 0.6190 0.5017 0.4357 0.3949 0.3373 0.2873 0.2468
0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.74073495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84706886
PAW double counting = 5650.32709612 -5687.84376046
entropy T*S EENTRO = 0.00584272
eigenvalues EBANDS = -1018.80373229
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55688203 eV
energy without entropy = -60.56272475 energy(sigma->0) = -60.55882960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.7793708E-05 (-0.1607074E-05)
number of electron 63.0000152 magnetization 0.5767962 0.5779484 0.5767471
augmentation part 9.1339296 magnetization 0.0728674 0.0730544 0.0729100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.33136854
-Hartree energ DENC = -5934.74550491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84716244
PAW double counting = 5650.33032890 -5687.84705041
entropy T*S EENTRO = 0.00584272
eigenvalues EBANDS = -1018.79900654
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55688982 eV
energy without entropy = -60.56273254 energy(sigma->0) = -60.55883740
--------------------------------------------------------------------------------------------------------
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 -64.5739 2 -61.6359 3 -64.5503 4 -86.8020 5 -86.2791
6 -86.1611 7 -86.2045 8 -86.3428 9 -86.1223 10 -86.3121
11 -40.6687 12 -40.6480
E-fermi : -5.5284 XC(G=0): -2.7286 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7301 1.00000
2 -32.6839 1.00000
3 -32.5655 1.00000
4 -32.5379 1.00000
5 -31.6570 1.00000
6 -31.4539 1.00000
7 -30.4516 1.00000
8 -30.4319 1.00000
9 -30.3911 1.00000
10 -30.3755 1.00000
11 -30.2839 1.00000
12 -30.2296 1.00000
13 -30.2246 1.00000
14 -30.1746 1.00000
15 -19.9859 1.00000
16 -19.4923 1.00000
17 -17.6314 1.00000
18 -17.5477 1.00000
19 -15.9383 1.00000
20 -15.8070 1.00000
21 -14.7728 1.00000
22 -14.7002 1.00000
23 -14.6203 1.00000
24 -14.5440 1.00000
25 -14.3525 1.00000
26 -14.1994 1.00000
27 -14.0431 1.00000
28 -14.0001 1.00000
29 -13.9201 1.00000
30 -13.8915 1.00000
31 -13.6457 1.00000
32 -13.5608 1.00000
33 -11.9325 1.00000
34 -11.3485 1.00000
35 -10.9387 1.00000
36 -10.8616 1.00000
37 -10.7718 1.00000
38 -10.7335 1.00000
39 -10.6972 1.00000
40 -10.6403 1.00000
41 -10.6263 1.00000
42 -10.5933 1.00000
43 -10.5391 1.00000
44 -10.5053 1.00000
45 -10.1341 1.00000
46 -9.9817 1.00000
47 -9.9460 1.00000
48 -9.8817 1.00000
49 -9.8002 1.00000
50 -9.7219 1.00000
51 -9.6319 1.00000
52 -9.5913 1.00000
53 -9.5014 1.00000
54 -9.4792 1.00000
55 -9.3661 1.00000
56 -9.3393 1.00000
57 -9.1782 1.00000
58 -9.1500 1.00000
59 -9.1285 1.00000
60 -9.0998 1.00000
61 -8.6325 1.00000
62 -8.5113 1.00000
63 -5.7069 1.01007
64 -3.6993 -0.00000
65 -0.0092 0.00000
66 0.1084 0.00000
67 0.3863 0.00000
68 0.4619 0.00000
69 1.3374 0.00000
70 1.3701 0.00000
71 1.7406 0.00000
72 1.7701 0.00000
73 1.7769 0.00000
74 1.8512 0.00000
75 1.9396 0.00000
76 2.0995 0.00000
77 2.3221 0.00000
78 2.4236 0.00000
79 2.5664 0.00000
80 2.5964 0.00000
81 2.8195 0.00000
82 2.8653 0.00000
83 2.9808 0.00000
84 3.0134 0.00000
85 3.0311 0.00000
86 3.0789 0.00000
87 3.2646 0.00000
88 3.5454 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7299 1.00000
2 -32.6837 1.00000
3 -32.5653 1.00000
4 -32.5378 1.00000
5 -31.6567 1.00000
6 -31.4536 1.00000
7 -30.4505 1.00000
8 -30.4307 1.00000
9 -30.3905 1.00000
10 -30.3749 1.00000
11 -30.2830 1.00000
12 -30.2291 1.00000
13 -30.2237 1.00000
14 -30.1741 1.00000
15 -19.9857 1.00000
16 -19.4921 1.00000
17 -17.6314 1.00000
18 -17.5478 1.00000
19 -15.9379 1.00000
20 -15.8066 1.00000
21 -14.7726 1.00000
22 -14.7000 1.00000
23 -14.6199 1.00000
24 -14.5436 1.00000
25 -14.3519 1.00000
26 -14.1987 1.00000
27 -14.0430 1.00000
28 -14.0000 1.00000
29 -13.9195 1.00000
30 -13.8908 1.00000
31 -13.6452 1.00000
32 -13.5603 1.00000
33 -11.9321 1.00000
34 -11.3482 1.00000
35 -10.9381 1.00000
36 -10.8610 1.00000
37 -10.7714 1.00000
38 -10.7331 1.00000
39 -10.6967 1.00000
40 -10.6397 1.00000
41 -10.6250 1.00000
42 -10.5921 1.00000
43 -10.5385 1.00000
44 -10.5047 1.00000
45 -10.1341 1.00000
46 -9.9818 1.00000
47 -9.9460 1.00000
48 -9.8817 1.00000
49 -9.7994 1.00000
50 -9.7211 1.00000
51 -9.6312 1.00000
52 -9.5905 1.00000
53 -9.5004 1.00000
54 -9.4782 1.00000
55 -9.3658 1.00000
56 -9.3390 1.00000
57 -9.1768 1.00000
58 -9.1486 1.00000
59 -9.1278 1.00000
60 -9.0991 1.00000
61 -8.6323 1.00000
62 -8.5110 1.00000
63 -5.7063 1.00957
64 -3.6987 -0.00000
65 -0.0003 0.00000
66 0.1533 0.00000
67 0.5565 0.00000
68 0.5619 0.00000
69 0.8168 0.00000
70 0.8667 0.00000
71 1.7298 0.00000
72 1.8336 0.00000
73 1.9474 0.00000
74 2.0835 0.00000
75 2.2734 0.00000
76 2.4224 0.00000
77 2.5579 0.00000
78 2.5825 0.00000
79 2.6231 0.00000
80 2.6444 0.00000
81 2.7869 0.00000
82 2.8959 0.00000
83 2.9561 0.00000
84 2.9763 0.00000
85 3.0122 0.00000
86 3.0232 0.00000
87 3.2003 0.00000
88 3.2652 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7296 1.00000
2 -32.6835 1.00000
3 -32.5648 1.00000
4 -32.5373 1.00000
5 -31.6563 1.00000
6 -31.4533 1.00000
7 -30.4508 1.00000
8 -30.4311 1.00000
9 -30.3901 1.00000
10 -30.3745 1.00000
11 -30.2833 1.00000
12 -30.2297 1.00000
13 -30.2240 1.00000
14 -30.1747 1.00000
15 -19.9858 1.00000
16 -19.4922 1.00000
17 -17.6310 1.00000
18 -17.5474 1.00000
19 -15.9376 1.00000
20 -15.8064 1.00000
21 -14.7724 1.00000
22 -14.6998 1.00000
23 -14.6199 1.00000
24 -14.5435 1.00000
25 -14.3505 1.00000
26 -14.1976 1.00000
27 -14.0430 1.00000
28 -14.0002 1.00000
29 -13.9195 1.00000
30 -13.8907 1.00000
31 -13.6449 1.00000
32 -13.5600 1.00000
33 -11.9344 1.00000
34 -11.3488 1.00000
35 -10.9398 1.00000
36 -10.8637 1.00000
37 -10.7712 1.00000
38 -10.7324 1.00000
39 -10.7025 1.00000
40 -10.6467 1.00000
41 -10.6257 1.00000
42 -10.5924 1.00000
43 -10.5389 1.00000
44 -10.5053 1.00000
45 -10.1311 1.00000
46 -9.9802 1.00000
47 -9.9456 1.00000
48 -9.8814 1.00000
49 -9.8081 1.00000
50 -9.7251 1.00000
51 -9.6292 1.00000
52 -9.5883 1.00000
53 -9.4945 1.00000
54 -9.4735 1.00000
55 -9.3658 1.00000
56 -9.3380 1.00000
57 -9.1707 1.00000
58 -9.1426 1.00000
59 -9.1325 1.00000
60 -9.1041 1.00000
61 -8.6323 1.00000
62 -8.5110 1.00000
63 -5.6877 0.98916
64 -3.6712 -0.00000
65 0.0787 0.00000
66 0.2599 0.00000
67 0.5467 0.00000
68 0.5670 0.00000
69 1.0966 0.00000
70 1.1187 0.00000
71 1.5124 0.00000
72 1.5530 0.00000
73 1.9551 0.00000
74 2.0383 0.00000
75 2.1141 0.00000
76 2.1548 0.00000
77 2.3107 0.00000
78 2.3754 0.00000
79 2.4559 0.00000
80 2.4837 0.00000
81 2.4900 0.00000
82 2.5393 0.00000
83 2.6796 0.00000
84 2.7731 0.00000
85 2.8432 0.00000
86 2.9133 0.00000
87 3.1544 0.00000
88 3.1804 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7295 1.00000
2 -32.6833 1.00000
3 -32.5652 1.00000
4 -32.5377 1.00000
5 -31.6563 1.00000
6 -31.4533 1.00000
7 -30.4510 1.00000
8 -30.4313 1.00000
9 -30.3904 1.00000
10 -30.3748 1.00000
11 -30.2835 1.00000
12 -30.2287 1.00000
13 -30.2242 1.00000
14 -30.1737 1.00000
15 -19.9855 1.00000
16 -19.4918 1.00000
17 -17.6319 1.00000
18 -17.5483 1.00000
19 -15.9367 1.00000
20 -15.8055 1.00000
21 -14.7736 1.00000
22 -14.7010 1.00000
23 -14.6205 1.00000
24 -14.5442 1.00000
25 -14.3539 1.00000
26 -14.2007 1.00000
27 -14.0404 1.00000
28 -13.9973 1.00000
29 -13.9201 1.00000
30 -13.8914 1.00000
31 -13.6440 1.00000
32 -13.5593 1.00000
33 -11.9327 1.00000
34 -11.3482 1.00000
35 -10.9373 1.00000
36 -10.8602 1.00000
37 -10.7753 1.00000
38 -10.7370 1.00000
39 -10.6963 1.00000
40 -10.6390 1.00000
41 -10.6225 1.00000
42 -10.5896 1.00000
43 -10.5381 1.00000
44 -10.5046 1.00000
45 -10.1344 1.00000
46 -9.9837 1.00000
47 -9.9469 1.00000
48 -9.8807 1.00000
49 -9.7984 1.00000
50 -9.7203 1.00000
51 -9.6313 1.00000
52 -9.5907 1.00000
53 -9.5000 1.00000
54 -9.4779 1.00000
55 -9.3656 1.00000
56 -9.3389 1.00000
57 -9.1778 1.00000
58 -9.1497 1.00000
59 -9.1274 1.00000
60 -9.0986 1.00000
61 -8.6312 1.00000
62 -8.5099 1.00000
63 -5.7064 1.00962
64 -3.6994 -0.00000
65 -0.0363 0.00000
66 0.1216 0.00000
67 0.8901 0.00000
68 0.9035 0.00000
69 0.9061 0.00000
70 0.9392 0.00000
71 1.5933 0.00000
72 1.6607 0.00000
73 1.8998 0.00000
74 2.0142 0.00000
75 2.0191 0.00000
76 2.0855 0.00000
77 2.2750 0.00000
78 2.3014 0.00000
79 2.4302 0.00000
80 2.4861 0.00000
81 2.5256 0.00000
82 2.6330 0.00000
83 2.7379 0.00000
84 2.8443 0.00000
85 3.0332 0.00000
86 3.1257 0.00000
87 3.1407 0.00000
88 3.1934 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7301 1.00000
2 -32.6839 1.00000
3 -32.5654 1.00000
4 -32.5379 1.00000
5 -31.6571 1.00000
6 -31.4540 1.00000
7 -30.4510 1.00000
8 -30.4313 1.00000
9 -30.3906 1.00000
10 -30.3750 1.00000
11 -30.2836 1.00000
12 -30.2301 1.00000
13 -30.2242 1.00000
14 -30.1751 1.00000
15 -19.9858 1.00000
16 -19.4922 1.00000
17 -17.6314 1.00000
18 -17.5478 1.00000
19 -15.9377 1.00000
20 -15.8064 1.00000
21 -14.7728 1.00000
22 -14.7002 1.00000
23 -14.6200 1.00000
24 -14.5437 1.00000
25 -14.3506 1.00000
26 -14.1977 1.00000
27 -14.0435 1.00000
28 -14.0006 1.00000
29 -13.9198 1.00000
30 -13.8911 1.00000
31 -13.6453 1.00000
32 -13.5605 1.00000
33 -11.9348 1.00000
34 -11.3493 1.00000
35 -10.9404 1.00000
36 -10.8644 1.00000
37 -10.7719 1.00000
38 -10.7333 1.00000
39 -10.7026 1.00000
40 -10.6466 1.00000
41 -10.6255 1.00000
42 -10.5922 1.00000
43 -10.5394 1.00000
44 -10.5059 1.00000
45 -10.1319 1.00000
46 -9.9806 1.00000
47 -9.9458 1.00000
48 -9.8819 1.00000
49 -9.8085 1.00000
50 -9.7257 1.00000
51 -9.6300 1.00000
52 -9.5891 1.00000
53 -9.4956 1.00000
54 -9.4745 1.00000
55 -9.3662 1.00000
56 -9.3383 1.00000
57 -9.1712 1.00000
58 -9.1431 1.00000
59 -9.1333 1.00000
60 -9.1050 1.00000
61 -8.6334 1.00000
62 -8.5121 1.00000
63 -5.6879 0.98942
64 -3.6714 -0.00000
65 0.0598 0.00000
66 0.2385 0.00000
67 0.7034 0.00000
68 0.7289 0.00000
69 1.1664 0.00000
70 1.1833 0.00000
71 1.2687 0.00000
72 1.2812 0.00000
73 1.5042 0.00000
74 1.5290 0.00000
75 2.0843 0.00000
76 2.2039 0.00000
77 2.4030 0.00000
78 2.5392 0.00000
79 2.6200 0.00000
80 2.6995 0.00000
81 2.7534 0.00000
82 2.7552 0.00000
83 2.7914 0.00000
84 2.9163 0.00000
85 3.2004 0.00000
86 3.2383 0.00000
87 3.3628 0.00000
88 3.4220 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7301 1.00000
2 -32.6839 1.00000
3 -32.5656 1.00000
4 -32.5381 1.00000
5 -31.6569 1.00000
6 -31.4539 1.00000
7 -30.4513 1.00000
8 -30.4316 1.00000
9 -30.3904 1.00000
10 -30.3749 1.00000
11 -30.2839 1.00000
12 -30.2295 1.00000
13 -30.2245 1.00000
14 -30.1745 1.00000
15 -19.9855 1.00000
16 -19.4919 1.00000
17 -17.6322 1.00000
18 -17.5486 1.00000
19 -15.9369 1.00000
20 -15.8056 1.00000
21 -14.7741 1.00000
22 -14.7015 1.00000
23 -14.6208 1.00000
24 -14.5444 1.00000
25 -14.3543 1.00000
26 -14.2012 1.00000
27 -14.0407 1.00000
28 -13.9977 1.00000
29 -13.9204 1.00000
30 -13.8918 1.00000
31 -13.6445 1.00000
32 -13.5598 1.00000
33 -11.9329 1.00000
34 -11.3484 1.00000
35 -10.9376 1.00000
36 -10.8605 1.00000
37 -10.7755 1.00000
38 -10.7372 1.00000
39 -10.6972 1.00000
40 -10.6399 1.00000
41 -10.6227 1.00000
42 -10.5897 1.00000
43 -10.5388 1.00000
44 -10.5053 1.00000
45 -10.1352 1.00000
46 -9.9848 1.00000
47 -9.9470 1.00000
48 -9.8806 1.00000
49 -9.7995 1.00000
50 -9.7212 1.00000
51 -9.6318 1.00000
52 -9.5912 1.00000
53 -9.5013 1.00000
54 -9.4792 1.00000
55 -9.3663 1.00000
56 -9.3396 1.00000
57 -9.1786 1.00000
58 -9.1504 1.00000
59 -9.1276 1.00000
60 -9.0988 1.00000
61 -8.6319 1.00000
62 -8.5106 1.00000
63 -5.7070 1.01017
64 -3.6999 -0.00000
65 -0.0351 0.00000
66 0.1291 0.00000
67 0.9064 0.00000
68 0.9186 0.00000
69 1.2542 0.00000
70 1.2854 0.00000
71 1.2920 0.00000
72 1.3128 0.00000
73 1.3772 0.00000
74 1.4147 0.00000
75 1.8905 0.00000
76 2.0128 0.00000
77 2.3922 0.00000
78 2.5311 0.00000
79 2.5893 0.00000
80 2.6841 0.00000
81 2.7903 0.00000
82 2.9905 0.00000
83 2.9997 0.00000
84 3.1123 0.00000
85 3.1506 0.00000
86 3.2586 0.00000
87 3.3127 0.00000
88 3.3644 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7310 1.00000
2 -32.6849 1.00000
3 -32.5662 1.00000
4 -32.5387 1.00000
5 -31.6579 1.00000
6 -31.4549 1.00000
7 -30.4524 1.00000
8 -30.4327 1.00000
9 -30.3911 1.00000
10 -30.3755 1.00000
11 -30.2849 1.00000
12 -30.2308 1.00000
13 -30.2256 1.00000
14 -30.1758 1.00000
15 -19.9859 1.00000
16 -19.4923 1.00000
17 -17.6325 1.00000
18 -17.5489 1.00000
19 -15.9371 1.00000
20 -15.8058 1.00000
21 -14.7745 1.00000
22 -14.7019 1.00000
23 -14.6210 1.00000
24 -14.5447 1.00000
25 -14.3532 1.00000
26 -14.2003 1.00000
27 -14.0416 1.00000
28 -13.9987 1.00000
29 -13.9207 1.00000
30 -13.8919 1.00000
31 -13.6448 1.00000
32 -13.5602 1.00000
33 -11.9359 1.00000
34 -11.3499 1.00000
35 -10.9407 1.00000
36 -10.8646 1.00000
37 -10.7766 1.00000
38 -10.7378 1.00000
39 -10.7035 1.00000
40 -10.6475 1.00000
41 -10.6239 1.00000
42 -10.5907 1.00000
43 -10.5403 1.00000
44 -10.5071 1.00000
45 -10.1333 1.00000
46 -9.9842 1.00000
47 -9.9481 1.00000
48 -9.8821 1.00000
49 -9.8097 1.00000
50 -9.7268 1.00000
51 -9.6316 1.00000
52 -9.5908 1.00000
53 -9.4956 1.00000
54 -9.4747 1.00000
55 -9.3672 1.00000
56 -9.3392 1.00000
57 -9.1730 1.00000
58 -9.1449 1.00000
59 -9.1340 1.00000
60 -9.1056 1.00000
61 -8.6332 1.00000
62 -8.5119 1.00000
63 -5.6901 0.99228
64 -3.6746 -0.00000
65 0.0324 0.00000
66 0.2115 0.00000
67 0.9743 0.00000
68 1.0096 0.00000
69 1.3043 0.00000
70 1.3333 0.00000
71 1.3624 0.00000
72 1.3956 0.00000
73 1.6615 0.00000
74 1.6866 0.00000
75 1.8260 0.00000
76 1.8433 0.00000
77 2.1419 0.00000
78 2.3457 0.00000
79 2.4395 0.00000
80 2.5212 0.00000
81 2.5721 0.00000
82 2.5968 0.00000
83 2.6624 0.00000
84 2.6868 0.00000
85 2.7935 0.00000
86 2.8165 0.00000
87 2.9628 0.00000
88 3.0093 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7298 1.00000
2 -32.6836 1.00000
3 -32.5651 1.00000
4 -32.5376 1.00000
5 -31.6568 1.00000
6 -31.4537 1.00000
7 -30.4513 1.00000
8 -30.4316 1.00000
9 -30.3908 1.00000
10 -30.3753 1.00000
11 -30.2831 1.00000
12 -30.2298 1.00000
13 -30.2237 1.00000
14 -30.1748 1.00000
15 -19.9856 1.00000
16 -19.4919 1.00000
17 -17.6320 1.00000
18 -17.5485 1.00000
19 -15.9365 1.00000
20 -15.8053 1.00000
21 -14.7740 1.00000
22 -14.7014 1.00000
23 -14.6203 1.00000
24 -14.5439 1.00000
25 -14.3523 1.00000
26 -14.1995 1.00000
27 -14.0412 1.00000
28 -13.9983 1.00000
29 -13.9199 1.00000
30 -13.8912 1.00000
31 -13.6444 1.00000
32 -13.5597 1.00000
33 -11.9348 1.00000
34 -11.3488 1.00000
35 -10.9393 1.00000
36 -10.8632 1.00000
37 -10.7757 1.00000
38 -10.7370 1.00000
39 -10.7022 1.00000
40 -10.6461 1.00000
41 -10.6228 1.00000
42 -10.5896 1.00000
43 -10.5387 1.00000
44 -10.5055 1.00000
45 -10.1318 1.00000
46 -9.9828 1.00000
47 -9.9469 1.00000
48 -9.8806 1.00000
49 -9.8082 1.00000
50 -9.7254 1.00000
51 -9.6297 1.00000
52 -9.5889 1.00000
53 -9.4955 1.00000
54 -9.4746 1.00000
55 -9.3663 1.00000
56 -9.3384 1.00000
57 -9.1709 1.00000
58 -9.1428 1.00000
59 -9.1328 1.00000
60 -9.1044 1.00000
61 -8.6319 1.00000
62 -8.5106 1.00000
63 -5.6881 0.98972
64 -3.6725 -0.00000
65 0.0248 0.00000
66 0.2033 0.00000
67 1.0860 0.00000
68 1.1356 0.00000
69 1.3679 0.00000
70 1.3813 0.00000
71 1.4617 0.00000
72 1.5103 0.00000
73 1.6360 0.00000
74 1.6585 0.00000
75 1.7436 0.00000
76 1.7719 0.00000
77 1.9448 0.00000
78 1.9732 0.00000
79 2.0566 0.00000
80 2.0781 0.00000
81 2.2657 0.00000
82 2.3072 0.00000
83 2.5404 0.00000
84 2.6410 0.00000
85 2.7937 0.00000
86 2.8867 0.00000
87 2.9096 0.00000
88 3.1376 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
10.574 0.000 14.071 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.012 0.000 -0.018 0.000 0.009 0.000
14.071 0.000 18.723 0.000 -0.005 0.000 0.008 0.000 -0.004 0.000 0.016 0.000 -0.024 0.000 0.012 0.000
-0.004 0.000 -0.005 0.000 -4.700 0.000 -0.005 0.000 0.003 0.003 9.213 0.000 0.010 0.000 -0.006 -0.006
0.006 0.000 0.008 0.000 -0.005 0.000 -4.698 0.000 -0.004 0.000 0.010 0.000 9.208 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.003 -0.003 -0.004 0.000 -4.703 0.000 -0.006 0.006 0.008 0.000 9.220 0.000
0.012 0.000 0.016 0.000 9.213 0.000 0.010 0.000 -0.006 -0.006 -20.220 0.000 -0.020 0.000 0.012 0.015
-0.018 0.000 -0.024 0.000 0.010 0.000 9.208 0.000 0.008 0.000 -0.020 0.000 -20.209 0.000 -0.016 0.000
0.009 0.000 0.012 0.000 -0.006 0.006 0.008 0.000 9.220 0.000 0.012 -0.015 -0.016 0.000 -20.232 0.000
pseudopotential strength for first ion, spin component: 2
-0.001 0.001 -0.001 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 -0.000
-0.001 0.001 -0.002 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.001 -0.001 -0.001 -0.002 0.000 -0.000 -0.002 0.002 0.001 0.005 -0.001 0.001
0.000 -0.000 0.000 -0.000 -0.001 0.003 0.000 -0.000 -0.003 0.000 0.001 -0.007 -0.001 0.001 0.007 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.003 0.000 0.001 -0.001 -0.001 0.001 -0.006 -0.000 -0.001 0.001
0.001 -0.001 0.001 -0.001 -0.002 0.002 0.001 0.005 -0.001 0.001 0.004 -0.004 -0.002 -0.013 0.001 -0.001
-0.000 0.000 -0.000 0.000 0.001 -0.007 -0.001 0.001 0.007 -0.000 -0.002 0.017 0.002 -0.002 -0.015 0.000
0.000 -0.000 0.000 -0.000 -0.001 0.001 -0.006 -0.000 -0.001 0.001 0.001 -0.001 0.015 0.000 0.003 -0.002
pseudopotential strength for first ion, spin component: 3
-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 0.000
-0.001 -0.001 -0.002 -0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.003 0.000 0.000 -0.002 -0.002 0.001 0.007 -0.001 -0.001
0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.003 -0.000 0.001 -0.005 -0.001 -0.001 -0.006 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.003 -0.000 0.001 0.001 -0.001 -0.001 0.007 0.000 -0.001 -0.001
0.001 0.001 0.001 0.001 -0.002 -0.002 0.001 0.007 -0.001 -0.001 0.004 0.004 -0.002 -0.017 0.001 0.001
-0.000 -0.000 -0.000 -0.000 0.001 -0.005 -0.001 -0.001 -0.006 0.000 -0.002 0.013 0.002 0.002 0.015 -0.000
0.000 0.000 0.000 0.000 -0.001 -0.001 0.007 0.000 -0.001 -0.001 0.001 0.001 -0.015 -0.000 0.003 0.002
pseudopotential strength for first ion, spin component: 4
10.576 0.000 14.073 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.011 0.000 -0.018 0.000 0.009 0.000
14.073 0.000 18.726 0.000 -0.005 0.000 0.008 0.000 -0.004 0.000 0.014 0.000 -0.024 0.000 0.011 0.000
-0.004 0.000 -0.005 0.000 -4.702 0.000 -0.004 0.000 0.002 -0.003 9.217 0.000 0.008 0.000 -0.005 0.006
0.006 0.000 0.008 0.000 -0.004 0.000 -4.699 0.000 -0.004 0.000 0.008 0.000 9.210 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.002 0.003 -0.004 0.000 -4.705 0.000 -0.005 -0.006 0.008 0.000 9.222 0.000
0.011 0.000 0.014 0.000 9.217 0.000 0.008 0.000 -0.005 0.006 -20.228 0.000 -0.017 0.000 0.010 -0.015
-0.018 0.000 -0.024 0.000 0.008 0.000 9.210 0.000 0.008 0.000 -0.017 0.000 -20.213 0.000 -0.016 0.000
0.009 0.000 0.011 0.000 -0.005 -0.006 0.008 0.000 9.222 0.000 0.010 0.015 -0.016 0.000 -20.238 0.000
total augmentation occupancy for first ion, spin component: 1
7.641 -3.669 -0.058 0.154 -0.071 -0.026 0.052 -0.025
-3.669 1.985 0.100 -0.194 0.092 0.021 -0.039 0.019
-0.058 0.100 1.414 -0.089 0.037 0.136 0.002 -0.003
0.154 -0.194 -0.089 1.506 -0.059 0.003 0.136 0.004
-0.071 0.092 0.037 -0.059 1.410 -0.003 0.004 0.142
-0.026 0.021 0.136 0.003 -0.003 0.016 0.002 -0.001
0.052 -0.039 0.002 0.136 0.004 0.002 0.016 0.002
-0.025 0.019 -0.003 0.004 0.142 -0.001 0.002 0.018
total augmentation occupancy for first ion, spin component: 2
0.020 -0.015 0.004 -0.003 0.002 0.001 -0.001 0.001
-0.015 0.008 -0.007 0.004 -0.003 -0.001 0.001 -0.000
0.004 -0.007 -0.005 0.007 -0.004 0.000 -0.000 0.000
-0.003 0.004 0.007 0.000 0.001 -0.000 0.000 -0.000
0.002 -0.003 -0.004 0.001 -0.002 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.021 -0.015 0.004 -0.003 0.002 0.001 -0.001 0.001
-0.015 0.009 -0.007 0.004 -0.003 -0.001 0.001 -0.000
0.004 -0.007 -0.005 0.007 -0.004 0.000 -0.000 0.000
-0.003 0.004 0.007 0.000 0.001 -0.000 0.000 -0.000
0.002 -0.003 -0.004 0.001 -0.002 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.021 -0.015 0.004 -0.003 0.002 0.001 -0.001 0.001
-0.015 0.009 -0.007 0.004 -0.003 -0.001 0.001 -0.000
0.004 -0.007 -0.005 0.007 -0.004 0.000 -0.000 0.000
-0.003 0.004 0.007 0.000 0.001 -0.000 0.000 -0.000
0.002 -0.003 -0.004 0.001 -0.002 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -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 0.805 1.560 0.000 2.365
2 0.841 1.652 0.000 2.493
3 0.805 1.558 0.000 2.363
4 1.785 4.371 0.000 6.156
5 1.788 4.387 0.000 6.175
6 1.788 4.379 0.000 6.167
7 1.788 4.384 0.000 6.172
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.167
10 1.788 4.388 0.000 6.177
11 0.613 0.027 0.000 0.639
12 0.606 0.027 0.000 0.634
--------------------------------------------------
tot 16.183 35.501 0.000 51.684
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
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 -46.94282 383.02302 1178.24790 34.58531 -288.63634 -184.29328
Hartree 1412.29740 1919.66258 2602.80946 73.56283 -226.01827 -247.10569
E(xc) -330.01279 -330.26563 -330.04574 -0.29410 -0.17649 0.43262
Local -2237.11272 -3170.87553 -4648.29731 -122.55559 514.70530 459.90745
n-local -295.39634 -296.08313 -295.19827 0.19311 -0.36688 0.41251
augment 124.43678 123.17447 123.28953 1.28776 -0.54399 -3.58837
Kinetic 1340.84352 1339.68131 1337.43607 12.98558 1.14420 -25.18352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0538847 -7.8498407 -7.9252918 -0.2350946 0.1075321 0.5817124
in kB -20.1621116 -19.6513074 -19.8401919 -0.5885362 0.2691960 1.4562601
external PRESSURE = -19.8845370 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
-----------------------------------------------------------------------------------------------
0.433E+02 -.563E+01 -.128E+02 -.402E+02 0.952E+01 0.665E+01 -.303E+01 -.390E+01 0.621E+01 -.917E-03 0.168E-03 -.330E-03
0.998E+01 -.773E+02 -.325E+02 -.365E+01 0.773E+02 0.402E+02 -.621E+01 -.362E-01 -.760E+01 -.928E-03 0.105E-03 0.745E-04
-.355E+02 -.228E+02 0.160E+02 0.281E+02 0.229E+02 -.136E+02 0.750E+01 -.723E-01 -.244E+01 -.118E-03 0.670E-04 0.400E-03
0.373E+03 -.194E+03 0.319E+03 -.413E+03 0.212E+03 -.359E+03 0.390E+02 -.178E+02 0.395E+02 -.169E-02 -.600E-04 0.147E-02
0.527E+03 -.145E+03 -.188E+03 -.578E+03 0.164E+03 0.202E+03 0.507E+02 -.190E+02 -.147E+02 -.213E-02 0.121E-03 -.281E-03
0.158E+03 0.501E+03 0.598E+02 -.164E+03 -.552E+03 -.727E+02 0.630E+01 0.512E+02 0.129E+02 -.214E-02 0.141E-03 0.271E-03
-.242E+03 -.445E+03 0.221E+03 0.257E+03 0.493E+03 -.243E+03 -.152E+02 -.481E+02 0.227E+02 0.953E-03 -.278E-03 0.750E-03
-.477E+03 0.697E+02 -.284E+03 0.514E+03 -.818E+02 0.324E+03 -.374E+02 0.121E+02 -.406E+02 0.146E-02 0.210E-03 -.559E-04
-.169E+03 0.336E+03 0.381E+03 0.175E+03 -.373E+03 -.419E+03 -.572E+01 0.373E+02 0.384E+02 0.104E-02 0.502E-03 0.114E-02
-.193E+03 0.154E+02 -.455E+03 0.226E+03 -.140E+02 0.501E+03 -.327E+02 -.135E+01 -.459E+02 -.137E-02 0.587E-04 -.102E-02
-.117E+02 -.147E+02 -.171E+02 0.145E+02 0.105E+02 0.166E+02 -.273E+01 0.417E+01 0.514E+00 -.651E-04 -.107E-03 0.125E-04
0.141E+02 -.275E+02 -.159E+02 -.168E+02 0.318E+02 0.164E+02 0.271E+01 -.425E+01 -.551E+00 -.290E-03 0.140E-03 0.435E-04
-----------------------------------------------------------------------------------------------
-.317E+01 -.103E+02 -.838E+01 0.391E-13 0.284E-13 -.103E-12 0.317E+01 0.103E+02 0.837E+01 -.619E-02 0.107E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84893 3.42561 4.26563 -0.007714 -0.006051 0.020635
4.41729 4.22785 3.13003 0.119729 -0.027703 0.089055
5.82873 4.16387 2.62058 0.016957 -0.009232 -0.029154
3.52709 4.61680 2.21578 -0.128590 0.063723 -0.120530
2.62651 3.89605 4.60544 -0.121688 0.079587 -0.010044
3.69517 2.10936 3.92307 -0.013734 -0.185932 -0.064237
6.18555 5.35111 2.06534 -0.010537 0.066809 -0.030653
6.70349 3.87001 3.60785 0.023980 -0.019686 0.080353
5.95866 3.21181 1.64754 0.011506 -0.054987 -0.060287
4.64628 3.46702 5.35605 0.109636 0.047761 0.100991
4.72455 6.58865 4.51245 0.033590 -0.004567 0.018409
4.32166 7.21646 4.59297 -0.033135 0.050279 0.005462
-----------------------------------------------------------------------------------
total drift: -0.012082 -0.004580 -0.011112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.5568898233 eV
energy without entropy= -60.5627325441 energy(sigma->0) = -60.55883740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000185
l= 1
0.0000000 -0.0000029 -0.0000033
-0.0000029 0.0000000 -0.0000031
-0.0000033 -0.0000031 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: -0.0000151
l= 1
0.0000000 -0.0000028 -0.0000026
-0.0000028 0.0000000 -0.0000021
-0.0000026 -0.0000021 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: -0.0000185
l= 1
0.0000000 -0.0000035 -0.0000029
-0.0000035 0.0000000 -0.0000028
-0.0000029 -0.0000028 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: -0.0003653
l= 1
0.0000000 -0.0000609 -0.0000603
-0.0000609 0.0000000 -0.0000614
-0.0000603 -0.0000614 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 -0.0000605
-0.0000558 0.0000000 -0.0000601
-0.0000605 -0.0000601 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: -0.0003574
l= 1
0.0000000 -0.0000618 -0.0000613
-0.0000618 0.0000000 -0.0000556
-0.0000613 -0.0000556 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: -0.0003541
l= 1
0.0000000 -0.0000607 -0.0000602
-0.0000607 0.0000000 -0.0000561
-0.0000602 -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: -0.0003513
l= 1
0.0000000 -0.0000583 -0.0000571
-0.0000583 0.0000000 -0.0000603
-0.0000571 -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: -0.0003577
l= 1
0.0000000 -0.0000615 -0.0000586
-0.0000615 0.0000000 -0.0000587
-0.0000586 -0.0000587 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: -0.0003519
l= 1
0.0000000 -0.0000585 -0.0000568
-0.0000585 0.0000000 -0.0000606
-0.0000568 -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 0.805 1.560 0.000 2.365
2 0.841 1.652 0.000 2.493
3 0.805 1.558 0.000 2.363
4 1.785 4.371 0.000 6.156
5 1.788 4.387 0.000 6.175
6 1.788 4.379 0.000 6.167
7 1.788 4.384 0.000 6.172
8 1.788 4.388 0.000 6.176
9 1.788 4.378 0.000 6.167
10 1.788 4.388 0.000 6.177
11 0.613 0.027 0.000 0.639
12 0.606 0.027 0.000 0.634
--------------------------------------------------
tot 16.183 35.501 0.000 51.684
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.004 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.004 0.000 -0.005
2 0.020 0.236 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.007 0.000 0.007
8 -0.000 0.002 0.000 0.002
9 0.001 0.018 0.000 0.019
10 0.000 0.005 0.000 0.005
11 0.000 0.000 0.000 0.001
12 0.003 -0.000 0.000 0.003
--------------------------------------------------
tot 0.021 0.343 0.000 0.364
total amount of memory used by VASP MPI-rank0 160403. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. 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): 348.691
User time (sec): 326.343
System time (sec): 22.348
Elapsed time (sec): 350.375
Maximum memory used (kb): 792580.
Average memory used (kb): N/A
Minor page faults: 155062
Major page faults: 10
Voluntary context switches: 7051