vasp.6.2.1 16May21 (build Apr 11 2022 11:28:20) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:50:49-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu_ncl from s
vn 16685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.03 23:33:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.386 0.434 0.539- 10 1.35 5 1.36 6 1.36 2 1.55
2 0.443 0.568 0.420- 4 1.38 3 1.55 1 1.55
3 0.580 0.533 0.338- 8 1.36 9 1.36 7 1.36 2 1.55
4 0.352 0.592 0.292- 2 1.38
5 0.262 0.482 0.588- 1 1.36
6 0.373 0.278 0.475- 1 1.36
7 0.619 0.675 0.258- 3 1.36
8 0.672 0.493 0.455- 3 1.36
9 0.581 0.409 0.222- 3 1.36
10 0.465 0.421 0.676- 1 1.35
11 0.456 0.708 0.508-
12 0.459 0.927 0.548-
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)
0.385944610 0.433678990 0.539160280
0.443157120 0.567782250 0.419811380
0.580132420 0.532738470 0.337527710
0.352017800 0.591619280 0.292040550
0.261903520 0.481948810 0.587746730
0.372729190 0.277749170 0.474733330
0.619293250 0.674927010 0.258013720
0.672037820 0.492637680 0.455351790
0.581084210 0.409128290 0.221572940
0.465374440 0.420508500 0.675562230
0.456175530 0.707890800 0.508477990
0.458540240 0.927465130 0.547843020
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)
0.38594461 0.43367899 0.53916028
0.44315712 0.56778225 0.41981138
0.58013242 0.53273847 0.33752771
0.35201780 0.59161928 0.29204055
0.26190352 0.48194881 0.58774673
0.37272919 0.27774917 0.47473333
0.61929325 0.67492701 0.25801372
0.67203782 0.49263768 0.45535179
0.58108421 0.40912829 0.22157294
0.46537444 0.42050850 0.67556223
0.45617553 0.70789080 0.50847799
0.45854024 0.92746513 0.54784302
position of ions in cartesian coordinates (Angst):
3.85944610 3.46943192 4.31328224
4.43157120 4.54225800 3.35849104
5.80132420 4.26190776 2.70022168
3.52017800 4.73295424 2.33632440
2.61903520 3.85559048 4.70197384
3.72729190 2.22199336 3.79786664
6.19293250 5.39941608 2.06410976
6.72037820 3.94110144 3.64281432
5.81084210 3.27302632 1.77258352
4.65374440 3.36406800 5.40449784
4.56175530 5.66312640 4.06782392
4.58540240 7.41972104 4.38274416
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 160397. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. 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 1341
Maximum index for augmentation-charges 400 (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 : 1672
total energy-change (2. order) : 0.6540791E+03 (-0.2254448E+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 = 1593.94726375
-Hartree energ DENC = -5958.35356352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.80115541
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00020463
eigenvalues EBANDS = -380.18565832
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.07907385 eV
energy without entropy = 654.07927849 energy(sigma->0) = 654.07914206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5651268E+03 (-0.5336586E+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 = 1593.94726375
-Hartree energ DENC = -5958.35356352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.80115541
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00171528
eigenvalues EBANDS = -945.31435072
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.95230137 eV
energy without entropy = 88.95058609 energy(sigma->0) = 88.95172961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1106105E+03 (-0.1097719E+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 = 1593.94726375
-Hartree energ DENC = -5958.35356352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.80115541
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00390158
eigenvalues EBANDS = -1055.92706787
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.65822948 eV
energy without entropy = -21.66213106 energy(sigma->0) = -21.65953000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3106499E+01 (-0.3090517E+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 = 1593.94726375
-Hartree energ DENC = -5958.35356352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.80115541
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579997
eigenvalues EBANDS = -1059.03546539
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.76472861 eV
energy without entropy = -24.77052858 energy(sigma->0) = -24.76666193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.757 1.401 0.000 2.158
2 0.893 1.874 0.000 2.768
3 0.756 1.396 0.000 2.152
4 1.787 4.503 0.000 6.290
5 1.789 4.525 0.000 6.314
6 1.791 4.534 0.000 6.324
7 1.790 4.527 0.000 6.317
8 1.789 4.520 0.000 6.309
9 1.790 4.526 0.000 6.316
10 1.789 4.524 0.000 6.314
11 0.284 0.025 0.000 0.309
12 0.351 0.000 0.000 0.352
--------------------------------------------------
tot 15.566 36.355 0.000 51.922
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.018 -0.085 0.000 -0.103
3 0.006 -0.004 0.000 0.003
4 0.003 0.019 0.000 0.022
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.025
7 0.003 0.026 0.000 0.029
8 0.003 0.028 0.000 0.031
9 0.003 0.025 0.000 0.028
10 0.003 0.027 0.000 0.030
11 0.130 0.003 0.000 0.133
12 0.203 0.000 0.000 0.203
--------------------------------------------------
tot 0.347 0.087 0.000 0.435
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.018 -0.086 0.000 -0.104
3 0.006 -0.004 0.000 0.003
4 0.003 0.019 0.000 0.022
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.025
7 0.003 0.026 0.000 0.029
8 0.003 0.028 0.000 0.031
9 0.003 0.025 0.000 0.028
10 0.003 0.027 0.000 0.030
11 0.130 0.003 0.000 0.133
12 0.203 0.000 0.000 0.203
--------------------------------------------------
tot 0.347 0.087 0.000 0.435
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.006 -0.004 0.000 0.003
2 -0.018 -0.086 0.000 -0.104
3 0.006 -0.004 0.000 0.003
4 0.003 0.019 0.000 0.022
5 0.003 0.028 0.000 0.031
6 0.002 0.023 0.000 0.025
7 0.003 0.026 0.000 0.029
8 0.003 0.028 0.000 0.031
9 0.003 0.025 0.000 0.028
10 0.003 0.027 0.000 0.030
11 0.130 0.003 0.000 0.133
12 0.203 0.000 0.000 0.203
--------------------------------------------------
tot 0.347 0.087 0.000 0.435
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9161650E-01 (-0.9146928E-01)
number of electron 62.9999973 magnetization 6.8270668 6.8270225 6.8270464
augmentation part 9.6177521 magnetization 6.3516400 6.3516900 6.3516880
Broyden mixing:
rms(total) = 0.41069E+01 rms(broyden)= 0.41046E+01
rms(prec ) = 0.42069E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -5958.35356352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.80115541
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579828
eigenvalues EBANDS = -1059.12708020
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.85634511 eV
energy without entropy = -24.86214339 energy(sigma->0) = -24.85827787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4067253E+02 (-0.1353882E+02)
number of electron 62.9999970 magnetization 4.2243883 4.2243051 4.2243186
augmentation part 9.4892871 magnetization 3.2523352 3.2521927 3.2525705
Broyden mixing:
rms(total) = 0.13088E+01 rms(broyden)= 0.13073E+01
rms(prec ) = 0.13877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6017.89781463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11587171
PAW double counting = 4685.97068815 -4725.15719798
entropy T*S EENTRO = 0.01239613
eigenvalues EBANDS = -991.49498729
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.81618928 eV
energy without entropy = 15.80379315 energy(sigma->0) = 15.81205724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4937973E+02 (-0.4323040E+01)
number of electron 62.9999971 magnetization 2.4252919 2.4253019 2.4252814
augmentation part 9.1372217 magnetization 1.6706821 1.6707012 1.6707456
Broyden mixing:
rms(total) = 0.65875E+00 rms(broyden)= 0.65855E+00
rms(prec ) = 0.69745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6054.79055940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.48445111
PAW double counting = 5079.84571972 -5119.34689122
entropy T*S EENTRO = 0.00670348
eigenvalues EBANDS = -971.03020041
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.56354354 eV
energy without entropy = -33.57024702 energy(sigma->0) = -33.56577803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1467518E+02 (-0.5159077E+00)
number of electron 62.9999972 magnetization 1.0785392 1.0787053 1.0785505
augmentation part 9.1282945 magnetization 0.4158248 0.4157691 0.4159084
Broyden mixing:
rms(total) = 0.35963E+00 rms(broyden)= 0.35943E+00
rms(prec ) = 0.38523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
1.5401 1.0543 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6051.67808156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.43412516
PAW double counting = 5337.15094420 -5375.77094908
entropy T*S EENTRO = 0.00635673
eigenvalues EBANDS = -977.64834998
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.23872133 eV
energy without entropy = -48.24507806 energy(sigma->0) = -48.24084024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9016288E+01 (-0.5573661E+00)
number of electron 62.9999973 magnetization 0.7404381 0.7406404 0.7404737
augmentation part 9.1399835 magnetization 0.1490610 0.1488531 0.1488416
Broyden mixing:
rms(total) = 0.14007E+00 rms(broyden)= 0.13985E+00
rms(prec ) = 0.15862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.9165 1.1902 0.8498 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6043.19433249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.16444108
PAW double counting = 5529.52760569 -5567.18785141
entropy T*S EENTRO = 0.00635994
eigenvalues EBANDS = -988.83846494
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.25500894 eV
energy without entropy = -57.26136888 energy(sigma->0) = -57.25712892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.542 0.000 2.348
2 0.825 1.602 0.000 2.427
3 0.805 1.540 0.000 2.345
4 1.783 4.375 0.000 6.158
5 1.787 4.391 0.000 6.178
6 1.787 4.390 0.000 6.177
7 1.787 4.388 0.000 6.175
8 1.787 4.391 0.000 6.178
9 1.787 4.387 0.000 6.174
10 1.787 4.392 0.000 6.179
11 0.501 0.020 0.000 0.521
12 0.380 0.000 0.000 0.380
--------------------------------------------------
tot 15.822 35.418 0.000 51.241
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.001 0.000 -0.001
2 0.002 0.008 0.000 0.010
3 -0.000 -0.001 0.000 -0.001
4 0.000 -0.001 0.000 -0.001
5 -0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.000 0.000 -0.000
9 0.000 -0.001 0.000 -0.000
10 -0.000 -0.002 0.000 -0.002
11 -0.001 0.002 0.000 0.001
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.220 0.001 0.000 0.221
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.002 0.008 0.000 0.010
3 -0.000 -0.001 0.000 -0.001
4 0.000 -0.001 0.000 -0.001
5 0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 0.000 -0.000 0.000 -0.000
10 -0.000 -0.002 0.000 -0.002
11 -0.001 0.002 0.000 0.001
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.220 0.001 0.000 0.221
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 -0.000
2 0.002 0.008 0.000 0.010
3 -0.000 -0.000 0.000 -0.001
4 0.000 -0.001 0.000 -0.000
5 -0.000 -0.001 0.000 -0.001
6 0.000 -0.001 0.000 -0.001
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 0.000 -0.001 0.000 -0.001
10 -0.000 -0.002 0.000 -0.002
11 -0.001 0.002 0.000 0.001
12 0.219 0.000 0.000 0.219
--------------------------------------------------
tot 0.220 0.001 0.000 0.221
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1800203E+01 (-0.4886139E-01)
number of electron 62.9999973 magnetization 0.6244014 0.6245560 0.6244512
augmentation part 9.1263575 magnetization 0.0531935 0.0531949 0.0529583
Broyden mixing:
rms(total) = 0.58599E-01 rms(broyden)= 0.58459E-01
rms(prec ) = 0.77276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.0090 1.2586 0.9047 0.9047 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6038.75535082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.59916587
PAW double counting = 5581.88962759 -5619.50883154
entropy T*S EENTRO = 0.00634893
eigenvalues EBANDS = -993.55340526
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05521203 eV
energy without entropy = -59.06156096 energy(sigma->0) = -59.05732834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6820049E+00 (-0.3283151E-01)
number of electron 62.9999973 magnetization 0.5948938 0.5950346 0.5949507
augmentation part 9.1186676 magnetization 0.0270542 0.0270593 0.0269609
Broyden mixing:
rms(total) = 0.30465E-01 rms(broyden)= 0.30399E-01
rms(prec ) = 0.39065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.0749 1.6929 1.1245 0.8725 0.7246 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6033.34392440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.83828520
PAW double counting = 5600.08670516 -5637.62719084
entropy T*S EENTRO = 0.00633626
eigenvalues EBANDS = -998.96466147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73721691 eV
energy without entropy = -59.74355316 energy(sigma->0) = -59.73932899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.9418619E-01 (-0.4650373E-02)
number of electron 62.9999973 magnetization 0.5873455 0.5874910 0.5874156
augmentation part 9.1198266 magnetization 0.0209552 0.0209293 0.0209158
Broyden mixing:
rms(total) = 0.17079E-01 rms(broyden)= 0.17057E-01
rms(prec ) = 0.24392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.1132 1.8230 1.0264 1.0264 0.8696 0.7134 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6030.71240881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67713500
PAW double counting = 5603.89074935 -5641.40605338
entropy T*S EENTRO = 0.00632902
eigenvalues EBANDS = -1001.55438746
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.83140309 eV
energy without entropy = -59.83773211 energy(sigma->0) = -59.83351277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8746408E-02 (-0.3224597E-02)
number of electron 62.9999973 magnetization 0.5817384 0.5818466 0.5818111
augmentation part 9.1238576 magnetization 0.0161808 0.0162210 0.0161633
Broyden mixing:
rms(total) = 0.10245E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.15493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.1625 2.1625 1.4386 1.0799 0.8703 0.8703 0.6206 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6029.01899559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61136807
PAW double counting = 5602.78130933 -5640.28433829
entropy T*S EENTRO = 0.00632536
eigenvalues EBANDS = -1003.20305157
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.84014950 eV
energy without entropy = -59.84647486 energy(sigma->0) = -59.84225795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1124706E-01 (-0.2984402E-02)
number of electron 62.9999973 magnetization 0.5791591 0.5792803 0.5792487
augmentation part 9.1236952 magnetization 0.0140101 0.0139491 0.0139981
Broyden mixing:
rms(total) = 0.58413E-02 rms(broyden)= 0.58350E-02
rms(prec ) = 0.89403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.3880 2.3880 1.5955 0.9973 0.9170 0.9170 0.6987 0.6458 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6027.47835550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56522086
PAW double counting = 5602.61913099 -5640.13344453
entropy T*S EENTRO = 0.00632021
eigenvalues EBANDS = -1004.69750178
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85139656 eV
energy without entropy = -59.85771677 energy(sigma->0) = -59.85350330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.551 0.000 2.359
2 0.828 1.607 0.000 2.435
3 0.807 1.548 0.000 2.355
4 1.783 4.370 0.000 6.153
5 1.788 4.389 0.000 6.176
6 1.787 4.388 0.000 6.176
7 1.787 4.387 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.385 0.000 6.173
10 1.788 4.391 0.000 6.179
11 0.493 0.020 0.000 0.513
12 0.380 0.001 0.000 0.380
--------------------------------------------------
tot 15.826 35.424 0.000 51.250
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.215 0.000 0.000 0.215
--------------------------------------------------
tot 0.213 0.029 0.000 0.241
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 -0.000 0.000 -0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 -0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.215 0.000 0.000 0.215
--------------------------------------------------
tot 0.213 0.029 0.000 0.241
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 -0.000 0.000 -0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.215 0.000 0.000 0.215
--------------------------------------------------
tot 0.213 0.029 0.000 0.242
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3446252E-02 (-0.1790931E-03)
number of electron 62.9999973 magnetization 0.5777100 0.5777963 0.5777820
augmentation part 9.1230561 magnetization 0.0126615 0.0127673 0.0127054
Broyden mixing:
rms(total) = 0.38143E-02 rms(broyden)= 0.38109E-02
rms(prec ) = 0.60461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
2.7394 2.2851 1.6837 1.0122 1.0122 1.0037 0.8205 0.7125 0.6389 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6026.96160226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55458326
PAW double counting = 5603.49339135 -5641.01069251
entropy T*S EENTRO = 0.00631777
eigenvalues EBANDS = -1005.20407361
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85484281 eV
energy without entropy = -59.86116058 energy(sigma->0) = -59.85694873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1942370E-02 (-0.7677512E-04)
number of electron 62.9999973 magnetization 0.5775694 0.5776584 0.5776742
augmentation part 9.1226112 magnetization 0.0127481 0.0126491 0.0127084
Broyden mixing:
rms(total) = 0.24807E-02 rms(broyden)= 0.24785E-02
rms(prec ) = 0.37326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
3.0764 2.1043 1.9732 1.0842 1.0842 1.1255 0.8750 0.7646 0.6766 0.6306
0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6026.48948226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54662946
PAW double counting = 5604.52574941 -5642.04282972
entropy T*S EENTRO = 0.00631583
eigenvalues EBANDS = -1005.67040110
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85678518 eV
energy without entropy = -59.86310101 energy(sigma->0) = -59.85889046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5377726E-03 (-0.2651176E-04)
number of electron 62.9999973 magnetization 0.5777486 0.5778328 0.5778514
augmentation part 9.1226421 magnetization 0.0129176 0.0129759 0.0129498
Broyden mixing:
rms(total) = 0.15649E-02 rms(broyden)= 0.15639E-02
rms(prec ) = 0.23363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.0633 2.4797 2.0920 1.2955 1.1127 1.1127 0.9052 0.9052 0.7535 0.6553
0.6242 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6026.22279726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54287172
PAW double counting = 5605.14230283 -5642.65784092
entropy T*S EENTRO = 0.00631518
eigenvalues EBANDS = -1005.93540770
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85732295 eV
energy without entropy = -59.86363813 energy(sigma->0) = -59.85942801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3940624E-03 (-0.1124802E-04)
number of electron 62.9999973 magnetization 0.5775747 0.5776598 0.5776915
augmentation part 9.1227361 magnetization 0.0128131 0.0127879 0.0128287
Broyden mixing:
rms(total) = 0.92041E-03 rms(broyden)= 0.91970E-03
rms(prec ) = 0.14225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
3.2050 2.8821 2.1060 1.5057 1.0985 1.0985 0.9480 0.9480 0.7582 0.6712
0.6358 0.5815 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6026.06508054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54082178
PAW double counting = 5605.47036517 -5642.98489865
entropy T*S EENTRO = 0.00631499
eigenvalues EBANDS = -1006.09247295
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85771702 eV
energy without entropy = -59.86403200 energy(sigma->0) = -59.85982201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2548301E-03 (-0.6018420E-05)
number of electron 62.9999973 magnetization 0.5773940 0.5774914 0.5775213
augmentation part 9.1227503 magnetization 0.0126513 0.0126366 0.0126230
Broyden mixing:
rms(total) = 0.70636E-03 rms(broyden)= 0.70581E-03
rms(prec ) = 0.10278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
3.5060 2.9173 2.1406 1.6112 1.0759 1.0759 1.0527 0.8970 0.7816 0.7816
0.6584 0.6248 0.4894 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.94898549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53902587
PAW double counting = 5605.63778628 -5643.15212511
entropy T*S EENTRO = 0.00631474
eigenvalues EBANDS = -1006.20722132
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85797185 eV
energy without entropy = -59.86428658 energy(sigma->0) = -59.86007676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.551 0.000 2.360
2 0.828 1.607 0.000 2.435
3 0.808 1.548 0.000 2.356
4 1.783 4.370 0.000 6.153
5 1.788 4.388 0.000 6.176
6 1.787 4.388 0.000 6.176
7 1.788 4.387 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.385 0.000 6.173
10 1.788 4.391 0.000 6.179
11 0.493 0.020 0.000 0.513
12 0.379 0.001 0.000 0.380
--------------------------------------------------
tot 15.826 35.425 0.000 51.251
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1229838E-03 (-0.4311436E-05)
number of electron 62.9999973 magnetization 0.5773158 0.5774119 0.5774451
augmentation part 9.1227446 magnetization 0.0125336 0.0125594 0.0125724
Broyden mixing:
rms(total) = 0.52844E-03 rms(broyden)= 0.52794E-03
rms(prec ) = 0.77448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
3.6289 2.9960 2.1500 1.6527 1.1056 1.1056 1.1653 0.8672 0.8672 0.7792
0.6718 0.6372 0.6092 0.4599 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.88815003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53814359
PAW double counting = 5605.69353604 -5643.20805088
entropy T*S EENTRO = 0.00631462
eigenvalues EBANDS = -1006.26712135
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85809483 eV
energy without entropy = -59.86440945 energy(sigma->0) = -59.86019970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.6687075E-04 (-0.3574081E-05)
number of electron 62.9999973 magnetization 0.5772928 0.5773931 0.5774299
augmentation part 9.1227549 magnetization 0.0125741 0.0125486 0.0125097
Broyden mixing:
rms(total) = 0.46421E-03 rms(broyden)= 0.46369E-03
rms(prec ) = 0.62540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
3.7678 3.0435 2.1353 1.6983 1.3621 1.1245 1.1245 0.8995 0.8995 0.8423
0.7225 0.6517 0.6241 0.5138 0.4466 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.85132235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53765905
PAW double counting = 5605.67267824 -5643.18755255
entropy T*S EENTRO = 0.00631460
eigenvalues EBANDS = -1006.30317188
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85816170 eV
energy without entropy = -59.86447630 energy(sigma->0) = -59.86026657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4140988E-04 (-0.2511861E-05)
number of electron 62.9999973 magnetization 0.5772771 0.5773787 0.5774150
augmentation part 9.1227813 magnetization 0.0125047 0.0125174 0.0125513
Broyden mixing:
rms(total) = 0.34719E-03 rms(broyden)= 0.34660E-03
rms(prec ) = 0.45752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
3.9542 3.0602 2.0350 2.0350 1.5943 1.0685 1.0685 0.9735 0.8698 0.8698
0.7085 0.6827 0.6276 0.6093 0.4663 0.4036 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.82173242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53718020
PAW double counting = 5605.62937899 -5643.14454822
entropy T*S EENTRO = 0.00631461
eigenvalues EBANDS = -1006.33202946
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85820311 eV
energy without entropy = -59.86451772 energy(sigma->0) = -59.86030798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2112661E-04 (-0.1387768E-05)
number of electron 62.9999973 magnetization 0.5772562 0.5773571 0.5773933
augmentation part 9.1227950 magnetization 0.0125040 0.0125023 0.0124905
Broyden mixing:
rms(total) = 0.24004E-03 rms(broyden)= 0.23938E-03
rms(prec ) = 0.33549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
4.0362 3.0661 2.1116 2.1116 1.6139 1.0522 1.0522 0.9755 0.8417 0.8417
0.7471 0.7471 0.6314 0.6314 0.4715 0.4561 0.3631 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.80388452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53687627
PAW double counting = 5605.61107688 -5643.12635428
entropy T*S EENTRO = 0.00631462
eigenvalues EBANDS = -1006.34948641
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85822424 eV
energy without entropy = -59.86453886 energy(sigma->0) = -59.86032911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1573505E-04 (-0.1182462E-05)
number of electron 62.9999973 magnetization 0.5772297 0.5773306 0.5773678
augmentation part 9.1228019 magnetization 0.0125087 0.0124991 0.0125078
Broyden mixing:
rms(total) = 0.24908E-03 rms(broyden)= 0.24852E-03
rms(prec ) = 0.31006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
4.0882 3.0789 2.1655 2.1655 1.6463 1.0264 1.0264 1.0554 0.9173 0.9173
0.7802 0.7802 0.6330 0.6330 0.5671 0.4648 0.4029 0.3495 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.78964943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53667701
PAW double counting = 5605.60820220 -5643.12351493
entropy T*S EENTRO = 0.00631464
eigenvalues EBANDS = -1006.36350265
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85823997 eV
energy without entropy = -59.86455461 energy(sigma->0) = -59.86034485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.551 0.000 2.360
2 0.828 1.607 0.000 2.435
3 0.808 1.548 0.000 2.356
4 1.783 4.370 0.000 6.153
5 1.788 4.388 0.000 6.176
6 1.787 4.388 0.000 6.176
7 1.788 4.387 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.385 0.000 6.173
10 1.788 4.391 0.000 6.179
11 0.493 0.020 0.000 0.513
12 0.379 0.001 0.000 0.380
--------------------------------------------------
tot 15.826 35.425 0.000 51.251
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 -0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1461076E-04 (-0.1083700E-05)
number of electron 62.9999973 magnetization 0.5772214 0.5773217 0.5773588
augmentation part 9.1228047 magnetization 0.0124459 0.0124642 0.0124645
Broyden mixing:
rms(total) = 0.25225E-03 rms(broyden)= 0.25173E-03
rms(prec ) = 0.28621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
4.1877 3.1401 2.2837 2.2837 1.7176 1.1049 1.1049 0.9983 0.9983 0.9940
0.7868 0.7868 0.6498 0.6271 0.5437 0.5103 0.4847 0.3772 0.3216 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.77437662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53648919
PAW double counting = 5605.61200973 -5643.12731264
entropy T*S EENTRO = 0.00631463
eigenvalues EBANDS = -1006.37861206
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85825458 eV
energy without entropy = -59.86456921 energy(sigma->0) = -59.86035946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5922736E-05 (-0.8711168E-06)
number of electron 62.9999973 magnetization 0.5772214 0.5773217 0.5773588
augmentation part 9.1228047 magnetization 0.0124459 0.0124642 0.0124645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1593.94726375
-Hartree energ DENC = -6025.76742689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53647462
PAW double counting = 5605.61814427 -5643.13346391
entropy T*S EENTRO = 0.00631463
eigenvalues EBANDS = -1006.38553640
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85826051 eV
energy without entropy = -59.86457513 energy(sigma->0) = -59.86036538
--------------------------------------------------------------------------------------------------------
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 -64.3703 2 -61.6549 3 -64.3577 4 -85.7656 5 -86.1112
6 -86.1826 7 -86.0760 8 -86.1965 9 -86.1295 10 -86.1853
11 -41.7189 12 -38.5581
E-fermi : -6.5339 XC(G=0): -2.6676 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6134 1.00000
2 -32.6103 1.00000
3 -32.4739 1.00000
4 -32.4720 1.00000
5 -30.5214 1.00000
6 -30.5140 1.00000
7 -30.2615 1.00000
8 -30.2596 1.00000
9 -30.2469 1.00000
10 -30.2424 1.00000
11 -30.1970 1.00000
12 -30.1927 1.00000
13 -30.1631 1.00000
14 -30.1600 1.00000
15 -19.5540 1.00000
16 -19.5128 1.00000
17 -17.2437 1.00000
18 -17.2366 1.00000
19 -15.8257 1.00000
20 -15.8112 1.00000
21 -14.4634 1.00000
22 -14.4563 1.00000
23 -14.2829 1.00000
24 -14.2796 1.00000
25 -14.2619 1.00000
26 -14.2457 1.00000
27 -13.9689 1.00000
28 -13.9657 1.00000
29 -13.6686 1.00000
30 -13.6636 1.00000
31 -13.0671 1.00000
32 -13.0533 1.00000
33 -11.7601 1.00000
34 -11.6765 1.00000
35 -10.7089 1.00000
36 -10.7060 1.00000
37 -10.6744 1.00000
38 -10.6704 1.00000
39 -10.5783 1.00000
40 -10.5731 1.00000
41 -10.5276 1.00000
42 -10.5251 1.00000
43 -10.1230 1.00000
44 -10.1183 1.00000
45 -10.0644 1.00000
46 -10.0474 1.00000
47 -9.8151 1.00000
48 -9.8117 1.00000
49 -9.5640 1.00000
50 -9.5570 1.00000
51 -9.4967 1.00000
52 -9.4935 1.00000
53 -9.3489 1.00000
54 -9.3459 1.00000
55 -9.0851 1.00000
56 -9.0827 1.00000
57 -9.0201 1.00000
58 -9.0166 1.00000
59 -8.4129 1.00000
60 -8.1325 1.00000
61 -8.1203 1.00000
62 -8.1090 1.00000
63 -6.7523 1.03225
64 -2.3556 -0.00000
65 0.0287 0.00000
66 0.1387 0.00000
67 0.3636 0.00000
68 0.5599 0.00000
69 0.7170 0.00000
70 1.3748 0.00000
71 1.3979 0.00000
72 1.6799 0.00000
73 1.6809 0.00000
74 1.8476 0.00000
75 1.8970 0.00000
76 1.9392 0.00000
77 2.1839 0.00000
78 2.3438 0.00000
79 2.6117 0.00000
80 2.7688 0.00000
81 2.7823 0.00000
82 2.9300 0.00000
83 3.0771 0.00000
84 3.1659 0.00000
85 3.1797 0.00000
86 3.2361 0.00000
87 3.2914 0.00000
88 3.3673 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6132 1.00000
2 -32.6101 1.00000
3 -32.4736 1.00000
4 -32.4717 1.00000
5 -30.5209 1.00000
6 -30.5135 1.00000
7 -30.2608 1.00000
8 -30.2588 1.00000
9 -30.2459 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.563 0.000 14.055 0.000 -0.006 0.000 0.006 0.000 -0.003 0.000 0.018 0.000 -0.018 0.000 0.010 0.000
14.055 0.000 18.702 0.000 -0.008 0.000 0.008 0.000 -0.004 0.000 0.023 0.000 -0.024 0.000 0.014 0.000
-0.006 0.000 -0.008 0.000 -4.689 0.000 -0.006 0.000 0.004 0.003 9.192 0.000 0.012 0.000 -0.007 -0.006
0.006 0.000 0.008 0.000 -0.006 0.000 -4.689 0.000 -0.004 0.000 0.012 0.000 9.191 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.004 -0.003 -0.004 0.000 -4.693 0.000 -0.007 0.006 0.008 0.000 9.200 0.000
0.018 0.000 0.023 0.000 9.192 0.000 0.012 0.000 -0.007 -0.006 -20.178 0.000 -0.025 0.000 0.015 0.015
-0.018 0.000 -0.024 0.000 0.012 0.000 9.191 0.000 0.008 0.000 -0.025 0.000 -20.176 0.000 -0.016 0.000
0.010 0.000 0.014 0.000 -0.007 0.006 0.008 0.000 9.200 0.000 0.015 -0.015 -0.016 0.000 -20.193 0.000
pseudopotential strength for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.003 0.000 -0.000 -0.000 0.000 0.000 0.006 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.003 -0.000 0.000 -0.003 -0.000 0.000 -0.006 0.000 -0.000 0.006 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.003 -0.000 -0.000 0.000 -0.000 0.000 -0.007 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.006 -0.000 0.000 0.000 -0.000 -0.000 -0.015 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.006 0.000 -0.000 0.006 0.000 -0.000 0.015 -0.000 0.000 -0.015 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.007 0.000 0.000 -0.000 0.000 -0.000 0.015 -0.000 -0.000 0.000
pseudopotential strength for first ion, spin component: 3
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.003 0.000 0.000 -0.000 -0.000 0.000 0.006 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.003 -0.000 -0.000 0.003 0.000 0.000 -0.006 0.000 0.000 -0.007 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.006 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.006 -0.000 -0.000 0.000 0.000 -0.000 -0.015 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.006 0.000 0.000 -0.007 -0.000 -0.000 0.015 -0.000 -0.000 0.015 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.006 -0.000 0.000 0.000 0.000 0.000 -0.015 0.000 -0.000 -0.000
pseudopotential strength for first ion, spin component: 4
10.563 0.000 14.055 0.000 -0.006 0.000 0.006 0.000 -0.003 0.000 0.018 0.000 -0.018 0.000 0.010 0.000
14.055 0.000 18.701 0.000 -0.007 0.000 0.008 0.000 -0.004 0.000 0.023 0.000 -0.024 0.000 0.014 0.000
-0.006 0.000 -0.007 0.000 -4.689 0.000 -0.006 0.000 0.004 -0.003 9.192 0.000 0.012 0.000 -0.007 0.006
0.006 0.000 0.008 0.000 -0.006 0.000 -4.688 0.000 -0.004 0.000 0.012 0.000 9.191 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.004 0.003 -0.004 0.000 -4.693 0.000 -0.007 -0.006 0.008 0.000 9.200 0.000
0.018 0.000 0.023 0.000 9.192 0.000 0.012 0.000 -0.007 0.006 -20.178 0.000 -0.025 0.000 0.014 -0.015
-0.018 0.000 -0.024 0.000 0.012 0.000 9.191 0.000 0.008 0.000 -0.025 0.000 -20.175 0.000 -0.017 0.000
0.010 0.000 0.014 0.000 -0.007 -0.006 0.008 0.000 9.200 0.000 0.014 0.015 -0.017 0.000 -20.193 0.000
total augmentation occupancy for first ion, spin component: 1
7.586 -3.658 -0.173 0.206 -0.110 -0.047 0.053 -0.029
-3.658 2.006 0.198 -0.223 0.123 0.034 -0.037 0.021
-0.173 0.198 1.457 -0.094 0.054 0.137 0.006 -0.003
0.206 -0.223 -0.094 1.441 -0.046 0.006 0.132 0.006
-0.110 0.123 0.054 -0.046 1.400 -0.003 0.006 0.141
-0.047 0.034 0.137 0.006 -0.003 0.016 0.002 -0.001
0.053 -0.037 0.006 0.132 0.006 0.002 0.016 0.002
-0.029 0.021 -0.003 0.006 0.141 -0.001 0.002 0.018
total augmentation occupancy for first ion, spin component: 2
0.001 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 -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
0.001 -0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.001 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 -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
0.001 -0.001 0.000 0.001 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.001 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 -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
0.001 -0.001 0.000 0.001 -0.000 -0.000 -0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.551 0.000 2.360
2 0.828 1.607 0.000 2.435
3 0.808 1.548 0.000 2.356
4 1.783 4.370 0.000 6.153
5 1.788 4.388 0.000 6.176
6 1.787 4.388 0.000 6.176
7 1.788 4.387 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.385 0.000 6.173
10 1.788 4.391 0.000 6.179
11 0.493 0.020 0.000 0.513
12 0.379 0.001 0.000 0.380
--------------------------------------------------
tot 15.826 35.425 0.000 51.251
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
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 -34.99147 444.47045 1184.46498 90.20056 -284.54136 -198.63678
Hartree 1451.22194 1962.67165 2611.85885 102.12914 -252.48168 -260.21508
E(xc) -329.75541 -329.62207 -329.55034 -0.08915 0.11610 0.46394
Local -2290.29619 -3280.40026 -4659.28912 -199.00715 541.88293 488.57203
n-local -293.32122 -293.99065 -293.17898 -0.22441 -0.25853 0.92859
augment 124.22256 124.07568 122.81210 0.81021 -0.63465 -3.68294
Kinetic 1340.64091 1336.75214 1329.58216 5.69240 -5.82384 -26.72122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4457982 -12.2099880 -9.4672803 -0.4884058 -1.7410331 0.7085257
in kB -21.1432288 -30.5665093 -23.7004091 -1.2226762 -4.3585058 1.7737247
external PRESSURE = -25.1367157 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 -.150E+02 -.232E+02 -.397E+02 0.210E+02 0.170E+02 -.356E+01 -.593E+01 0.634E+01 0.102E-02 0.476E-04 -.229E-03
0.836E+01 -.148E+03 -.730E+02 -.331E+01 0.150E+03 0.803E+02 -.496E+01 -.113E+00 -.606E+01 0.403E-03 0.620E-04 0.179E-03
-.408E+02 -.339E+02 0.988E+01 0.324E+02 0.350E+02 -.615E+01 0.845E+01 -.967E+00 -.365E+01 -.961E-03 -.112E-04 0.399E-04
0.380E+03 -.190E+03 0.319E+03 -.415E+03 0.198E+03 -.358E+03 0.354E+02 -.808E+01 0.392E+02 0.175E-02 -.955E-04 0.984E-03
0.534E+03 -.115E+03 -.209E+03 -.585E+03 0.130E+03 0.225E+03 0.511E+02 -.148E+02 -.159E+02 0.170E-02 0.986E-04 -.193E-03
0.160E+03 0.499E+03 0.112E+03 -.167E+03 -.550E+03 -.133E+03 0.634E+01 0.511E+02 0.201E+02 0.101E-02 -.458E-03 -.176E-03
-.259E+03 -.430E+03 0.249E+03 0.275E+03 0.475E+03 -.275E+03 -.162E+02 -.453E+02 0.262E+02 -.136E-02 -.300E-03 0.449E-03
-.494E+03 0.714E+02 -.274E+03 0.533E+03 -.847E+02 0.312E+03 -.385E+02 0.135E+02 -.380E+02 -.160E-02 0.206E-03 -.261E-03
-.139E+03 0.349E+03 0.386E+03 0.140E+03 -.390E+03 -.424E+03 -.146E+01 0.403E+02 0.387E+02 -.878E-03 0.838E-04 0.959E-04
-.197E+03 0.713E+02 -.461E+03 0.229E+03 -.763E+02 0.507E+03 -.323E+02 0.513E+01 -.452E+02 0.257E-03 0.163E-03 0.101E-03
0.384E+00 -.782E+02 -.420E+02 -.437E+00 0.779E+02 0.418E+02 -.292E+00 -.267E+01 -.169E+01 0.219E-04 -.114E-03 -.633E-04
-.152E+00 -.124E+02 -.139E+02 0.151E+00 0.126E+02 0.139E+02 0.271E-02 -.207E+00 -.177E-01 0.171E-04 0.161E-04 -.209E-04
-----------------------------------------------------------------------------------------------
-.404E+01 -.319E+02 -.200E+02 -.120E-12 -.210E-12 -.167E-12 0.403E+01 0.319E+02 0.200E+02 0.139E-02 -.302E-03 0.907E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85945 3.46943 4.31328 0.014051 0.094058 0.156759
4.43157 4.54226 3.35849 0.092567 2.160405 1.236856
5.80132 4.26191 2.70022 0.098963 0.133190 0.077474
3.52018 4.73295 2.33632 0.055711 0.151688 0.153774
2.61904 3.85559 4.70197 -0.032198 0.158847 0.127922
3.72729 2.22199 3.79787 0.185599 0.031512 -0.434519
6.19293 5.39942 2.06411 0.123518 0.040774 0.064709
6.72038 3.94110 3.64281 0.122726 0.118878 0.091288
5.81084 3.27303 1.77258 -0.374226 -0.026215 0.146438
4.65374 3.36407 5.40450 0.054651 0.096129 0.254106
4.56176 5.66313 4.06782 -0.344256 -2.888974 -1.885407
4.58540 7.41972 4.38274 0.002895 -0.070290 0.010601
-----------------------------------------------------------------------------------
total drift: -0.009025 0.006370 0.002709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.8582605051 eV
energy without entropy= -59.8645751305 energy(sigma->0) = -59.86036538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000188
l= 1
0.0000000 -0.0000030 -0.0000032
-0.0000030 0.0000000 -0.0000033
-0.0000032 -0.0000033 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000131
l= 1
0.0000000 -0.0000023 -0.0000023
-0.0000023 0.0000000 -0.0000019
-0.0000023 -0.0000019 0.0000000
l= 2
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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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
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000188
l= 1
0.0000000 -0.0000035 -0.0000030
-0.0000035 0.0000000 -0.0000029
-0.0000030 -0.0000029 0.0000000
l= 2
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0.0000000 0.0000000 0.0000000 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: -0.0003664
l= 1
0.0000000 -0.0000600 -0.0000584
-0.0000600 0.0000000 -0.0000648
-0.0000584 -0.0000648 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
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 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: -0.0003519
l= 1
0.0000000 -0.0000555 -0.0000602
-0.0000555 0.0000000 -0.0000602
-0.0000602 -0.0000602 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: -0.0003528
l= 1
0.0000000 -0.0000611 -0.0000600
-0.0000611 0.0000000 -0.0000553
-0.0000600 -0.0000553 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: -0.0003524
l= 1
0.0000000 -0.0000604 -0.0000598
-0.0000604 0.0000000 -0.0000559
-0.0000598 -0.0000559 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: -0.0003507
l= 1
0.0000000 -0.0000578 -0.0000574
-0.0000578 0.0000000 -0.0000602
-0.0000574 -0.0000602 0.0000000
l= 2
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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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: -0.0003538
l= 1
0.0000000 -0.0000610 -0.0000583
-0.0000610 0.0000000 -0.0000577
-0.0000583 -0.0000577 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: -0.0003504
l= 1
0.0000000 -0.0000584 -0.0000564
-0.0000584 0.0000000 -0.0000604
-0.0000564 -0.0000604 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 11 E_soc: 0.0000000
l= 1
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 12 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.551 0.000 2.360
2 0.828 1.607 0.000 2.435
3 0.808 1.548 0.000 2.356
4 1.783 4.370 0.000 6.153
5 1.788 4.388 0.000 6.176
6 1.787 4.388 0.000 6.176
7 1.788 4.387 0.000 6.174
8 1.788 4.389 0.000 6.177
9 1.788 4.385 0.000 6.173
10 1.788 4.391 0.000 6.179
11 0.493 0.020 0.000 0.513
12 0.379 0.001 0.000 0.380
--------------------------------------------------
tot 15.826 35.425 0.000 51.251
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.004 0.021 0.000 0.025
3 -0.000 -0.000 0.000 -0.000
4 0.000 0.002 0.000 0.002
5 -0.000 0.000 0.000 0.000
6 0.000 0.002 0.000 0.002
7 -0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 -0.000
9 0.000 0.001 0.000 0.001
10 -0.000 0.000 0.000 -0.000
11 -0.006 0.002 0.000 -0.004
12 0.214 0.000 0.000 0.214
--------------------------------------------------
tot 0.212 0.030 0.000 0.242
total amount of memory used by VASP MPI-rank0 160397. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. 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): 337.231
User time (sec): 315.679
System time (sec): 21.551
Elapsed time (sec): 338.656
Maximum memory used (kb): 797924.
Average memory used (kb): N/A
Minor page faults: 149659
Major page faults: 3
Voluntary context switches: 7663