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 23:33:33
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.427 0.535- 10 1.35 5 1.35 6 1.37 2 1.50
2 0.441 0.535 0.398- 4 1.33 1 1.50 3 1.50
3 0.581 0.525 0.331- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.351 0.584 0.284- 2 1.33
5 0.263 0.484 0.582- 1 1.35
6 0.369 0.265 0.483- 1 1.37
7 0.617 0.671 0.259- 3 1.36
8 0.670 0.489 0.453- 3 1.35
9 0.591 0.403 0.211- 3 1.37
10 0.465 0.425 0.670- 1 1.35
11 0.465 0.809 0.556- 12 0.76
12 0.451 0.902 0.556- 11 0.76
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)
0.384650510 0.427112260 0.534815010
0.440578360 0.534556770 0.397525490
0.580972700 0.524619140 0.331131720
0.350987640 0.583677970 0.284071890
0.262853280 0.483555780 0.581785290
0.369023030 0.265294940 0.483245770
0.616728490 0.671371890 0.258905390
0.669965050 0.488667010 0.453031460
0.591044510 0.403488960 0.211128510
0.465182320 0.424932870 0.670336160
0.465339690 0.808646860 0.556343470
0.451064580 0.902149920 0.555521530
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)
0.38465051 0.42711226 0.53481501
0.44057836 0.53455677 0.39752549
0.58097270 0.52461914 0.33113172
0.35098764 0.58367797 0.28407189
0.26285328 0.48355578 0.58178529
0.36902303 0.26529494 0.48324577
0.61672849 0.67137189 0.25890539
0.66996505 0.48866701 0.45303146
0.59104451 0.40348896 0.21112851
0.46518232 0.42493287 0.67033616
0.46533969 0.80864686 0.55634347
0.45106458 0.90214992 0.55552153
position of ions in cartesian coordinates (Angst):
3.84650510 3.41689808 4.27852008
4.40578360 4.27645416 3.18020392
5.80972700 4.19695312 2.64905376
3.50987640 4.66942376 2.27257512
2.62853280 3.86844624 4.65428232
3.69023030 2.12235952 3.86596616
6.16728490 5.37097512 2.07124312
6.69965050 3.90933608 3.62425168
5.91044510 3.22791168 1.68902808
4.65182320 3.39946296 5.36268928
4.65339690 6.46917488 4.45074776
4.51064580 7.21719936 4.44417224
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 160402. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. 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 1346
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6532276E+03 (-0.2263535E+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 = 1535.51581253
-Hartree energ DENC = -5894.46397226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.86088681
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00296206
eigenvalues EBANDS = -389.55815097
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.22761934 eV
energy without entropy = 653.22465728 energy(sigma->0) = 653.22663198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5610831E+03 (-0.5297990E+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 = 1535.51581253
-Hartree energ DENC = -5894.46397226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.86088681
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.01246585
eigenvalues EBANDS = -950.62587032
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.14447207 eV
energy without entropy = 92.15693792 energy(sigma->0) = 92.14862735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1106052E+03 (-0.1089555E+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 = 1535.51581253
-Hartree energ DENC = -5894.46397226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.86088681
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00265146
eigenvalues EBANDS = -1061.24615271
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.46069301 eV
energy without entropy = -18.46334446 energy(sigma->0) = -18.46157683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3451964E+01 (-0.3435898E+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 = 1535.51581253
-Hartree energ DENC = -5894.46397226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.86088681
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00581802
eigenvalues EBANDS = -1064.70128307
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.91265681 eV
energy without entropy = -21.91847483 energy(sigma->0) = -21.91459615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.757 1.421 0.000 2.178
2 0.865 2.082 0.000 2.947
3 0.756 1.417 0.000 2.174
4 1.786 4.540 0.000 6.327
5 1.790 4.526 0.000 6.316
6 1.792 4.550 0.000 6.342
7 1.790 4.531 0.000 6.321
8 1.789 4.522 0.000 6.311
9 1.792 4.543 0.000 6.334
10 1.790 4.527 0.000 6.317
11 0.335 0.021 0.000 0.356
12 0.338 0.020 0.000 0.357
--------------------------------------------------
tot 15.580 36.699 0.000 52.279
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.007 -0.005 0.000 0.001
3 0.007 0.000 0.000 0.007
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.028 0.000 0.031
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.193 0.012 0.000 0.205
12 0.195 0.011 0.000 0.206
--------------------------------------------------
tot 0.430 0.221 0.000 0.651
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.007
2 0.007 -0.006 0.000 0.001
3 0.007 0.000 0.000 0.007
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.028 0.000 0.031
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.193 0.012 0.000 0.205
12 0.195 0.011 0.000 0.206
--------------------------------------------------
tot 0.430 0.221 0.000 0.651
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 0.000 0.000 0.008
2 0.007 -0.006 0.000 0.001
3 0.007 0.000 0.000 0.007
4 0.003 0.029 0.000 0.032
5 0.003 0.029 0.000 0.032
6 0.003 0.028 0.000 0.031
7 0.003 0.028 0.000 0.031
8 0.003 0.029 0.000 0.032
9 0.003 0.030 0.000 0.033
10 0.003 0.029 0.000 0.032
11 0.193 0.012 0.000 0.205
12 0.195 0.011 0.000 0.206
--------------------------------------------------
tot 0.430 0.221 0.000 0.651
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1000230E+00 (-0.9975351E-01)
number of electron 63.0000040 magnetization 6.8270584 6.8270295 6.8270528
augmentation part 9.6842143 magnetization 6.3713253 6.3713736 6.3713142
Broyden mixing:
rms(total) = 0.40877E+01 rms(broyden)= 0.40854E+01
rms(prec ) = 0.42333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5894.46397226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.86088681
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579848
eigenvalues EBANDS = -1064.80128657
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.01267985 eV
energy without entropy = -22.01847833 energy(sigma->0) = -22.01461267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3731698E+02 (-0.1177317E+02)
number of electron 63.0000039 magnetization 4.2867695 4.2873038 4.2864113
augmentation part 9.5075988 magnetization 3.3956773 3.3958115 3.3963530
Broyden mixing:
rms(total) = 0.13293E+01 rms(broyden)= 0.13278E+01
rms(prec ) = 0.14266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5970.47561552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.77564350
PAW double counting = 4713.29879705 -4752.64439247
entropy T*S EENTRO = -0.01949361
eigenvalues EBANDS = -978.46642058
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.30430035 eV
energy without entropy = 15.32379396 energy(sigma->0) = 15.31079822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5353646E+02 (-0.7104225E+01)
number of electron 63.0000034 magnetization 2.8574533 2.8584681 2.8578992
augmentation part 9.1392169 magnetization 2.1781177 2.1776084 2.1770504
Broyden mixing:
rms(total) = 0.83377E+00 rms(broyden)= 0.83336E+00
rms(prec ) = 0.96661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -6002.09019016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.24067716
PAW double counting = 5103.45609542 -5143.18047203
entropy T*S EENTRO = 0.00595430
eigenvalues EBANDS = -966.50000867
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.23216202 eV
energy without entropy = -38.23811632 energy(sigma->0) = -38.23414678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.9275756E+01 (-0.4852754E+00)
number of electron 63.0000034 magnetization 1.2446723 1.2459043 1.2452363
augmentation part 9.1389804 magnetization 0.6329831 0.6331065 0.6331081
Broyden mixing:
rms(total) = 0.48140E+00 rms(broyden)= 0.48125E+00
rms(prec ) = 0.57252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
1.3437 1.1088 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5991.30390265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.50190053
PAW double counting = 5301.93716416 -5340.73368359
entropy T*S EENTRO = 0.00589048
eigenvalues EBANDS = -979.75106931
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.50791841 eV
energy without entropy = -47.51380889 energy(sigma->0) = -47.50988190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1098983E+02 (-0.9077819E+00)
number of electron 63.0000035 magnetization 0.8601060 0.8614116 0.8608651
augmentation part 9.1430362 magnetization 0.3251651 0.3246739 0.3248213
Broyden mixing:
rms(total) = 0.15890E+00 rms(broyden)= 0.15867E+00
rms(prec ) = 0.18874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
1.3381 1.3381 0.8026 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5976.08536062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.98034173
PAW double counting = 5535.57953603 -5573.33989195
entropy T*S EENTRO = 0.00587064
eigenvalues EBANDS = -998.47402176
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.49774396 eV
energy without entropy = -58.50361460 energy(sigma->0) = -58.49970084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.803 1.554 0.000 2.357
2 0.842 1.649 0.000 2.492
3 0.803 1.552 0.000 2.354
4 1.784 4.373 0.000 6.158
5 1.787 4.387 0.000 6.174
6 1.787 4.379 0.000 6.166
7 1.787 4.385 0.000 6.172
8 1.787 4.387 0.000 6.175
9 1.788 4.377 0.000 6.165
10 1.788 4.387 0.000 6.175
11 0.611 0.025 0.000 0.637
12 0.601 0.026 0.000 0.627
--------------------------------------------------
tot 16.169 35.481 0.000 51.650
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.233 0.000 0.254
3 -0.002 -0.003 0.000 -0.005
4 0.000 0.054 0.000 0.054
5 0.000 0.002 0.000 0.002
6 0.001 0.017 0.000 0.018
7 -0.000 0.003 0.000 0.003
8 0.000 0.001 0.000 0.001
9 0.000 0.015 0.000 0.015
10 -0.000 0.001 0.000 0.000
11 -0.002 0.001 0.000 -0.001
12 0.004 -0.000 0.000 0.004
--------------------------------------------------
tot 0.020 0.320 0.000 0.340
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.233 0.000 0.253
3 -0.002 -0.003 0.000 -0.005
4 0.000 0.054 0.000 0.055
5 0.000 0.002 0.000 0.002
6 0.001 0.017 0.000 0.018
7 -0.000 0.003 0.000 0.003
8 0.000 0.000 0.000 0.000
9 0.000 0.015 0.000 0.015
10 -0.000 0.001 0.000 0.001
11 -0.002 0.001 0.000 -0.001
12 0.004 -0.000 0.000 0.004
--------------------------------------------------
tot 0.020 0.320 0.000 0.340
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.233 0.000 0.253
3 -0.002 -0.002 0.000 -0.004
4 0.000 0.054 0.000 0.055
5 0.000 0.002 0.000 0.002
6 0.001 0.017 0.000 0.018
7 -0.000 0.003 0.000 0.003
8 0.000 0.000 0.000 0.000
9 0.000 0.014 0.000 0.014
10 -0.000 0.000 0.000 0.000
11 -0.002 0.001 0.000 -0.001
12 0.004 -0.000 0.000 0.004
--------------------------------------------------
tot 0.020 0.320 0.000 0.339
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1515232E+01 (-0.7308118E-01)
number of electron 63.0000035 magnetization 0.7250421 0.7259510 0.7255431
augmentation part 9.1294357 magnetization 0.2108857 0.2115724 0.2111619
Broyden mixing:
rms(total) = 0.88211E-01 rms(broyden)= 0.88094E-01
rms(prec ) = 0.11469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
1.8062 1.0615 0.9447 0.9447 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5970.22034386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.70283461
PAW double counting = 5593.79262133 -5631.41911712
entropy T*S EENTRO = 0.00586928
eigenvalues EBANDS = -1004.71062179
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.01297559 eV
energy without entropy = -60.01884487 energy(sigma->0) = -60.01493202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3224343E+00 (-0.7997820E-02)
number of electron 63.0000036 magnetization 0.6067523 0.6079283 0.6074952
augmentation part 9.1310939 magnetization 0.0974932 0.0968887 0.0969455
Broyden mixing:
rms(total) = 0.52817E-01 rms(broyden)= 0.52796E-01
rms(prec ) = 0.73960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
1.9120 1.2882 1.2882 0.9191 0.7891 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5965.67196992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.29981057
PAW double counting = 5616.99620855 -5654.54532258
entropy T*S EENTRO = 0.00586935
eigenvalues EBANDS = -1009.25578785
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.33540991 eV
energy without entropy = -60.34127926 energy(sigma->0) = -60.33736636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1860236E+00 (-0.4813348E-02)
number of electron 63.0000036 magnetization 0.5765929 0.5771489 0.5767335
augmentation part 9.1324395 magnetization 0.0692760 0.0706016 0.0705365
Broyden mixing:
rms(total) = 0.25321E-01 rms(broyden)= 0.25301E-01
rms(prec ) = 0.36581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.0333 1.4906 1.4906 0.8524 0.8524 0.7056 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5960.00566109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95562736
PAW double counting = 5639.12778015 -5676.63105924
entropy T*S EENTRO = 0.00586692
eigenvalues EBANDS = -1014.80976960
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52143353 eV
energy without entropy = -60.52730044 energy(sigma->0) = -60.52338916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1212034E-01 (-0.8859227E-03)
number of electron 63.0000036 magnetization 0.5677275 0.5684898 0.5680894
augmentation part 9.1335103 magnetization 0.0630070 0.0622074 0.0621323
Broyden mixing:
rms(total) = 0.15341E-01 rms(broyden)= 0.15334E-01
rms(prec ) = 0.23639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
2.1998 1.6659 1.4474 0.9479 0.8851 0.8851 0.6461 0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5958.10818522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.89703990
PAW double counting = 5646.14419743 -5683.63970319
entropy T*S EENTRO = 0.00586609
eigenvalues EBANDS = -1016.66855083
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53355387 eV
energy without entropy = -60.53941996 energy(sigma->0) = -60.53550923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3702945E-03 (-0.4490259E-03)
number of electron 63.0000036 magnetization 0.5690042 0.5697034 0.5692310
augmentation part 9.1342943 magnetization 0.0636008 0.0641044 0.0642266
Broyden mixing:
rms(total) = 0.94865E-02 rms(broyden)= 0.94819E-02
rms(prec ) = 0.14860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.3707 1.6806 1.6806 0.9893 0.9570 0.9570 0.7006 0.6348 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5956.90981315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87443482
PAW double counting = 5649.59798157 -5687.09956433
entropy T*S EENTRO = 0.00586568
eigenvalues EBANDS = -1017.83787013
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53318357 eV
energy without entropy = -60.53904925 energy(sigma->0) = -60.53513880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.562 0.000 2.368
2 0.842 1.649 0.000 2.491
3 0.805 1.559 0.000 2.364
4 1.785 4.371 0.000 6.156
5 1.788 4.388 0.000 6.176
6 1.788 4.380 0.000 6.168
7 1.788 4.385 0.000 6.173
8 1.788 4.388 0.000 6.177
9 1.788 4.378 0.000 6.166
10 1.788 4.389 0.000 6.177
11 0.606 0.025 0.000 0.631
12 0.598 0.026 0.000 0.624
--------------------------------------------------
tot 16.170 35.501 0.000 51.671
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.004
2 0.021 0.233 0.000 0.254
3 -0.002 -0.003 0.000 -0.004
4 0.001 0.057 0.000 0.058
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.341 0.000 0.366
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.256
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.056 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.366
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1614055E-02 (-0.2691381E-03)
number of electron 63.0000036 magnetization 0.5735574 0.5741665 0.5737645
augmentation part 9.1340531 magnetization 0.0686783 0.0686132 0.0683583
Broyden mixing:
rms(total) = 0.60962E-02 rms(broyden)= 0.60929E-02
rms(prec ) = 0.97566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.6212 1.8649 1.6189 1.0703 1.0703 0.9010 0.8196 0.6891 0.6180 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5956.25381426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86674675
PAW double counting = 5651.04189121 -5688.55345536
entropy T*S EENTRO = 0.00586584
eigenvalues EBANDS = -1018.47781378
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53479763 eV
energy without entropy = -60.54066347 energy(sigma->0) = -60.53675291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1931073E-02 (-0.1522736E-03)
number of electron 63.0000036 magnetization 0.5772947 0.5779044 0.5774408
augmentation part 9.1336110 magnetization 0.0721055 0.0721179 0.0723507
Broyden mixing:
rms(total) = 0.44479E-02 rms(broyden)= 0.44461E-02
rms(prec ) = 0.66439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
2.8770 2.0056 1.4534 1.2062 1.2062 0.8796 0.8796 0.7343 0.6313 0.5381
0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.81256180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86229526
PAW double counting = 5651.61351089 -5689.13190085
entropy T*S EENTRO = 0.00586621
eigenvalues EBANDS = -1018.90972039
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53672870 eV
energy without entropy = -60.54259491 energy(sigma->0) = -60.53868410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1209615E-02 (-0.1119699E-03)
number of electron 63.0000036 magnetization 0.5791207 0.5797389 0.5793542
augmentation part 9.1336782 magnetization 0.0739464 0.0741784 0.0737664
Broyden mixing:
rms(total) = 0.38264E-02 rms(broyden)= 0.38251E-02
rms(prec ) = 0.51032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
3.1781 2.1328 1.4721 1.4721 1.0189 1.0189 0.8796 0.8796 0.6840 0.6256
0.4470 0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.57379062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85949904
PAW double counting = 5651.61357362 -5689.13323990
entropy T*S EENTRO = 0.00586646
eigenvalues EBANDS = -1019.14562888
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53793832 eV
energy without entropy = -60.54380477 energy(sigma->0) = -60.53989380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6137946E-03 (-0.8097791E-04)
number of electron 63.0000036 magnetization 0.5790674 0.5796410 0.5792497
augmentation part 9.1339335 magnetization 0.0737040 0.0738101 0.0739496
Broyden mixing:
rms(total) = 0.22647E-02 rms(broyden)= 0.22630E-02
rms(prec ) = 0.32196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
3.4855 2.2738 1.5370 1.5370 1.1088 1.1088 0.8763 0.8763 0.7310 0.6361
0.5828 0.4284 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.43917527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85790652
PAW double counting = 5651.53340006 -5689.05244602
entropy T*S EENTRO = 0.00586661
eigenvalues EBANDS = -1019.27988598
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53855211 eV
energy without entropy = -60.54441872 energy(sigma->0) = -60.54050765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3276627E-03 (-0.4421596E-04)
number of electron 63.0000036 magnetization 0.5783648 0.5789785 0.5786003
augmentation part 9.1340679 magnetization 0.0733039 0.0731426 0.0729732
Broyden mixing:
rms(total) = 0.18825E-02 rms(broyden)= 0.18815E-02
rms(prec ) = 0.24550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
3.7937 2.4093 1.7235 1.3269 1.3269 1.0019 1.0019 0.8552 0.8552 0.6730
0.6224 0.4512 0.4286 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.37212760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85759313
PAW double counting = 5651.55762381 -5689.07597634
entropy T*S EENTRO = 0.00586671
eigenvalues EBANDS = -1019.34764145
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53887977 eV
energy without entropy = -60.54474648 energy(sigma->0) = -60.54083534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.562 0.000 2.368
2 0.841 1.649 0.000 2.490
3 0.805 1.559 0.000 2.365
4 1.785 4.371 0.000 6.156
5 1.788 4.388 0.000 6.176
6 1.788 4.380 0.000 6.168
7 1.788 4.385 0.000 6.173
8 1.788 4.389 0.000 6.177
9 1.788 4.378 0.000 6.167
10 1.788 4.389 0.000 6.177
11 0.605 0.025 0.000 0.631
12 0.597 0.026 0.000 0.623
--------------------------------------------------
tot 16.169 35.502 0.000 51.671
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.003 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.005
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.005
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.005
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2399843E-03 (-0.2961775E-04)
number of electron 63.0000036 magnetization 0.5777004 0.5783154 0.5779432
augmentation part 9.1340534 magnetization 0.0723546 0.0725527 0.0725449
Broyden mixing:
rms(total) = 0.13658E-02 rms(broyden)= 0.13649E-02
rms(prec ) = 0.17818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
4.0865 2.5081 1.8251 1.4378 1.4378 1.0221 1.0221 0.8601 0.8601 0.7106
0.6302 0.5631 0.4266 0.3821 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.34520267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85749021
PAW double counting = 5651.60459764 -5689.12270768
entropy T*S EENTRO = 0.00586673
eigenvalues EBANDS = -1019.37494597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53911976 eV
energy without entropy = -60.54498649 energy(sigma->0) = -60.54107534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2000994E-03 (-0.2248567E-04)
number of electron 63.0000036 magnetization 0.5772605 0.5778578 0.5775027
augmentation part 9.1339899 magnetization 0.0719828 0.0721417 0.0720489
Broyden mixing:
rms(total) = 0.12059E-02 rms(broyden)= 0.12053E-02
rms(prec ) = 0.14541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
4.3758 2.5886 1.8811 1.5176 1.5176 1.0592 1.0592 0.9267 0.7862 0.7862
0.6551 0.6191 0.4419 0.4419 0.3431 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.33860158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85724477
PAW double counting = 5651.61476137 -5689.13277292
entropy T*S EENTRO = 0.00586671
eigenvalues EBANDS = -1019.38160019
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53931986 eV
energy without entropy = -60.54518657 energy(sigma->0) = -60.54127543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1443626E-03 (-0.1619988E-04)
number of electron 63.0000036 magnetization 0.5770404 0.5776496 0.5772950
augmentation part 9.1339581 magnetization 0.0719163 0.0718358 0.0718251
Broyden mixing:
rms(total) = 0.87092E-03 rms(broyden)= 0.87040E-03
rms(prec ) = 0.10461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
4.6574 2.6837 1.9570 1.6794 1.3921 1.0847 1.0847 1.0339 0.8285 0.8285
0.6733 0.6236 0.5599 0.4298 0.3878 0.3227 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.34192361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85687164
PAW double counting = 5651.58473269 -5689.10259403
entropy T*S EENTRO = 0.00586669
eigenvalues EBANDS = -1019.37819956
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53946422 eV
energy without entropy = -60.54533091 energy(sigma->0) = -60.54141978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7326021E-04 (-0.8392690E-05)
number of electron 63.0000036 magnetization 0.5769639 0.5775678 0.5772063
augmentation part 9.1339671 magnetization 0.0716903 0.0718567 0.0718109
Broyden mixing:
rms(total) = 0.61059E-03 rms(broyden)= 0.60991E-03
rms(prec ) = 0.75037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
4.8529 2.7962 2.0630 1.7872 1.2487 1.2487 1.0579 1.0579 0.8574 0.8574
0.6902 0.6509 0.6159 0.4483 0.4483 0.3477 0.2949 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.34874212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85663739
PAW double counting = 5651.54696658 -5689.06469378
entropy T*S EENTRO = 0.00586667
eigenvalues EBANDS = -1019.37135419
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53953748 eV
energy without entropy = -60.54540415 energy(sigma->0) = -60.54149304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3516427E-04 (-0.4922705E-05)
number of electron 63.0000036 magnetization 0.5769134 0.5775091 0.5771611
augmentation part 9.1339880 magnetization 0.0717140 0.0717996 0.0717040
Broyden mixing:
rms(total) = 0.51464E-03 rms(broyden)= 0.51383E-03
rms(prec ) = 0.61255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
4.9843 2.9186 2.1328 1.7971 1.3053 1.3053 1.0600 1.0600 0.8554 0.8554
0.7695 0.6817 0.6167 0.5382 0.4349 0.3898 0.3326 0.2810 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.35637605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85658779
PAW double counting = 5651.51869957 -5689.03639543
entropy T*S EENTRO = 0.00586667
eigenvalues EBANDS = -1019.36373717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53957264 eV
energy without entropy = -60.54543932 energy(sigma->0) = -60.54152820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.562 0.000 2.368
2 0.841 1.649 0.000 2.491
3 0.805 1.559 0.000 2.365
4 1.785 4.371 0.000 6.156
5 1.788 4.388 0.000 6.176
6 1.788 4.380 0.000 6.168
7 1.788 4.385 0.000 6.173
8 1.788 4.389 0.000 6.177
9 1.788 4.378 0.000 6.167
10 1.788 4.389 0.000 6.177
11 0.605 0.025 0.000 0.631
12 0.598 0.026 0.000 0.623
--------------------------------------------------
tot 16.169 35.502 0.000 51.671
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.003 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3095805E-04 (-0.3638170E-05)
number of electron 63.0000036 magnetization 0.5768981 0.5774923 0.5771419
augmentation part 9.1340020 magnetization 0.0717112 0.0717291 0.0717320
Broyden mixing:
rms(total) = 0.45494E-03 rms(broyden)= 0.45430E-03
rms(prec ) = 0.51021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
5.1233 3.0968 2.1979 1.7862 1.3767 1.3767 1.0425 1.0425 0.9932 0.8633
0.8633 0.7028 0.6218 0.6218 0.4481 0.4481 0.3493 0.3101 0.2727 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.36605611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85665325
PAW double counting = 5651.49706743 -5689.01483652
entropy T*S EENTRO = 0.00586668
eigenvalues EBANDS = -1019.35408029
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53960360 eV
energy without entropy = -60.54547028 energy(sigma->0) = -60.54155916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2085586E-04 (-0.2348533E-05)
number of electron 63.0000036 magnetization 0.5769148 0.5775072 0.5771549
augmentation part 9.1340012 magnetization 0.0716758 0.0717981 0.0717462
Broyden mixing:
rms(total) = 0.33067E-03 rms(broyden)= 0.33017E-03
rms(prec ) = 0.36836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
5.3067 3.3395 2.2873 1.7608 1.6521 1.2577 1.2577 1.0206 1.0206 0.8691
0.8691 0.7135 0.6540 0.6218 0.4819 0.4524 0.3773 0.3303 0.2793 0.2525
0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.37460760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85677061
PAW double counting = 5651.48851718 -5689.00640699
entropy T*S EENTRO = 0.00586668
eigenvalues EBANDS = -1019.34554631
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53962446 eV
energy without entropy = -60.54549113 energy(sigma->0) = -60.54158002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9716801E-05 (-0.1385023E-05)
number of electron 63.0000036 magnetization 0.5769148 0.5775072 0.5771549
augmentation part 9.1340012 magnetization 0.0716758 0.0717981 0.0717462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1535.51581253
-Hartree energ DENC = -5955.37838301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85682609
PAW double counting = 5651.48987113 -5689.00782051
entropy T*S EENTRO = 0.00586668
eigenvalues EBANDS = -1019.34177652
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53963417 eV
energy without entropy = -60.54550085 energy(sigma->0) = -60.54158973
--------------------------------------------------------------------------------------------------------
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 -64.5788 2 -61.6466 3 -64.5456 4 -86.7994 5 -86.2915
6 -86.1821 7 -86.2131 8 -86.3388 9 -86.1250 10 -86.3281
11 -40.6581 12 -40.6215
E-fermi : -5.5567 XC(G=0): -2.7190 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7520 1.00000
2 -32.7074 1.00000
3 -32.5797 1.00000
4 -32.5528 1.00000
5 -31.6552 1.00000
6 -31.4533 1.00000
7 -30.4631 1.00000
8 -30.4457 1.00000
9 -30.3976 1.00000
10 -30.3836 1.00000
11 -30.3103 1.00000
12 -30.2515 1.00000
13 -30.2390 1.00000
14 -30.1840 1.00000
15 -19.9969 1.00000
16 -19.5095 1.00000
17 -17.6227 1.00000
18 -17.5397 1.00000
19 -15.9477 1.00000
20 -15.8185 1.00000
21 -14.7753 1.00000
22 -14.7026 1.00000
23 -14.6287 1.00000
24 -14.5527 1.00000
25 -14.3696 1.00000
26 -14.2184 1.00000
27 -14.0543 1.00000
28 -14.0119 1.00000
29 -13.9201 1.00000
30 -13.8908 1.00000
31 -13.6531 1.00000
32 -13.5659 1.00000
33 -11.9438 1.00000
34 -11.3661 1.00000
35 -10.9411 1.00000
36 -10.8646 1.00000
37 -10.7875 1.00000
38 -10.7496 1.00000
39 -10.7120 1.00000
40 -10.6536 1.00000
41 -10.6300 1.00000
42 -10.5986 1.00000
43 -10.5462 1.00000
44 -10.5135 1.00000
45 -10.1496 1.00000
46 -9.9920 1.00000
47 -9.9494 1.00000
48 -9.8893 1.00000
49 -9.8226 1.00000
50 -9.7434 1.00000
51 -9.6346 1.00000
52 -9.5939 1.00000
53 -9.5087 1.00000
54 -9.4867 1.00000
55 -9.3628 1.00000
56 -9.3192 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
10.575 0.000 14.072 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.013 0.000 -0.018 0.000 0.009 0.000
14.072 0.000 18.724 0.000 -0.006 0.000 0.008 0.000 -0.004 0.000 0.017 0.000 -0.024 0.000 0.012 0.000
-0.004 0.000 -0.006 0.000 -4.700 0.000 -0.005 0.000 0.003 0.003 9.212 0.000 0.010 0.000 -0.006 -0.006
0.006 0.000 0.008 0.000 -0.005 0.000 -4.699 0.000 -0.004 0.000 0.010 0.000 9.210 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.003 -0.003 -0.004 0.000 -4.704 0.000 -0.006 0.006 0.008 0.000 9.220 0.000
0.013 0.000 0.017 0.000 9.212 0.000 0.010 0.000 -0.006 -0.006 -20.218 0.000 -0.021 0.000 0.013 0.015
-0.018 0.000 -0.024 0.000 0.010 0.000 9.210 0.000 0.008 0.000 -0.021 0.000 -20.211 0.000 -0.016 0.000
0.009 0.000 0.012 0.000 -0.006 0.006 0.008 0.000 9.220 0.000 0.013 -0.015 -0.016 0.000 -20.233 0.000
pseudopotential strength for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 0.003 0.000 -0.000 -0.003 -0.000 0.001 -0.007 -0.001 0.000 0.007 0.000
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0.001 -0.001 0.001 -0.001 -0.002 0.002 0.001 0.006 -0.001 0.001 0.004 -0.004 -0.002 -0.014 0.001 -0.001
-0.000 0.000 -0.000 0.000 0.001 -0.007 -0.001 0.000 0.007 0.000 -0.002 0.017 0.001 -0.001 -0.015 -0.000
0.000 -0.000 0.000 -0.000 -0.001 0.001 -0.006 0.000 -0.001 0.001 0.001 -0.001 0.015 -0.000 0.002 -0.002
pseudopotential strength for first ion, spin component: 3
-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 0.000
-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.000 -0.003 0.000 0.000 -0.002 -0.002 0.001 0.007 -0.001 -0.001
0.000 0.000 0.000 0.000 -0.000 0.002 0.000 0.000 0.003 0.000 0.001 -0.006 -0.001 -0.000 -0.006 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.001 0.000 -0.001 -0.001 0.007 -0.000 -0.001 -0.001
0.001 0.001 0.001 0.001 -0.002 -0.002 0.001 0.007 -0.001 -0.001 0.004 0.004 -0.002 -0.017 0.001 0.001
-0.000 -0.000 -0.000 -0.000 0.001 -0.006 -0.001 -0.000 -0.006 -0.000 -0.002 0.014 0.001 0.001 0.015 0.000
0.000 0.000 0.000 0.000 -0.001 -0.001 0.007 -0.000 -0.001 -0.001 0.001 0.001 -0.015 0.000 0.002 0.002
pseudopotential strength for first ion, spin component: 4
10.576 0.000 14.074 0.000 -0.004 0.000 0.006 0.000 -0.003 0.000 0.012 0.000 -0.018 0.000 0.009 0.000
14.074 0.000 18.726 0.000 -0.005 0.000 0.008 0.000 -0.004 0.000 0.016 0.000 -0.023 0.000 0.011 0.000
-0.004 0.000 -0.005 0.000 -4.702 0.000 -0.004 0.000 0.003 -0.003 9.217 0.000 0.008 0.000 -0.005 0.006
0.006 0.000 0.008 0.000 -0.004 0.000 -4.699 0.000 -0.004 0.000 0.008 0.000 9.211 0.000 0.008 0.000
-0.003 0.000 -0.004 0.000 0.003 0.003 -0.004 0.000 -4.705 0.000 -0.005 -0.006 0.008 0.000 9.222 0.000
0.012 0.000 0.016 0.000 9.217 0.000 0.008 0.000 -0.005 0.006 -20.226 0.000 -0.018 0.000 0.010 -0.015
-0.018 0.000 -0.023 0.000 0.008 0.000 9.211 0.000 0.008 0.000 -0.018 0.000 -20.214 0.000 -0.015 0.000
0.009 0.000 0.011 0.000 -0.005 -0.006 0.008 0.000 9.222 0.000 0.010 0.015 -0.015 0.000 -20.237 0.000
total augmentation occupancy for first ion, spin component: 1
7.668 -3.686 -0.069 0.155 -0.072 -0.030 0.051 -0.025
-3.686 1.997 0.112 -0.192 0.092 0.024 -0.038 0.019
-0.069 0.112 1.425 -0.093 0.039 0.136 0.003 -0.003
0.155 -0.192 -0.093 1.500 -0.057 0.003 0.137 0.004
-0.072 0.092 0.039 -0.057 1.411 -0.003 0.004 0.142
-0.030 0.024 0.136 0.003 -0.003 0.016 0.002 -0.001
0.051 -0.038 0.003 0.137 0.004 0.002 0.016 0.002
-0.025 0.019 -0.003 0.004 0.142 -0.001 0.002 0.018
total augmentation occupancy for first ion, spin component: 2
0.018 -0.014 0.004 -0.002 0.001 0.001 -0.001 0.001
-0.014 0.008 -0.007 0.003 -0.002 -0.001 0.001 -0.000
0.004 -0.007 -0.006 0.006 -0.004 0.000 -0.000 0.000
-0.002 0.003 0.006 0.002 0.000 -0.000 0.000 -0.000
0.001 -0.002 -0.004 0.000 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.018 -0.014 0.004 -0.002 0.002 0.001 -0.001 0.001
-0.014 0.009 -0.007 0.003 -0.002 -0.001 0.001 -0.000
0.004 -0.007 -0.006 0.006 -0.004 0.000 -0.000 0.000
-0.002 0.003 0.006 0.002 0.000 -0.000 0.000 -0.000
0.002 -0.002 -0.004 0.000 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.020 -0.015 0.004 -0.003 0.002 0.001 -0.001 0.001
-0.015 0.009 -0.007 0.003 -0.003 -0.001 0.001 -0.000
0.004 -0.007 -0.006 0.006 -0.004 0.000 -0.000 0.000
-0.003 0.003 0.006 0.002 0.000 -0.000 0.000 -0.000
0.002 -0.003 -0.004 0.000 -0.001 0.000 -0.000 0.000
0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.001 0.001 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.806 1.562 0.000 2.368
2 0.841 1.649 0.000 2.491
3 0.805 1.559 0.000 2.365
4 1.785 4.371 0.000 6.156
5 1.788 4.388 0.000 6.176
6 1.788 4.380 0.000 6.168
7 1.788 4.385 0.000 6.173
8 1.788 4.389 0.000 6.177
9 1.788 4.378 0.000 6.167
10 1.788 4.389 0.000 6.177
11 0.605 0.025 0.000 0.631
12 0.598 0.026 0.000 0.623
--------------------------------------------------
tot 16.169 35.502 0.000 51.671
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.003 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
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 -54.80454 434.04160 1156.27549 50.19281 -300.86817 -188.40338
Hartree 1408.20545 1962.60909 2584.58533 83.82975 -235.49298 -251.12910
E(xc) -330.06656 -330.18708 -330.05647 -0.23437 -0.18805 0.44583
Local -2226.67892 -3263.54015 -4607.95077 -146.38766 535.83411 468.42392
n-local -295.09955 -296.18405 -295.12583 -0.07899 -0.24796 0.36792
augment 124.38331 123.29427 123.23690 1.27673 -0.56968 -3.58368
Kinetic 1342.29055 1338.18632 1337.38692 11.20077 1.68308 -25.57345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9372011 -7.9469132 -7.8153484 -0.2009532 0.1503366 0.5480549
in kB -19.8700057 -19.8943190 -19.5649595 -0.5030667 0.3763530 1.3720017
external PRESSURE = -19.7764280 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
-----------------------------------------------------------------------------------------------
0.440E+02 -.750E+01 -.164E+02 -.410E+02 0.118E+02 0.104E+02 -.301E+01 -.426E+01 0.608E+01 -.888E-03 0.346E-03 -.403E-03
0.947E+01 -.881E+02 -.410E+02 -.306E+01 0.883E+02 0.488E+02 -.627E+01 -.303E+00 -.777E+01 -.727E-03 -.233E-04 0.187E-03
-.373E+02 -.261E+02 0.148E+02 0.299E+02 0.263E+02 -.122E+02 0.751E+01 -.166E+00 -.259E+01 -.397E-03 0.161E-03 0.445E-03
0.378E+03 -.204E+03 0.314E+03 -.417E+03 0.222E+03 -.353E+03 0.392E+02 -.180E+02 0.392E+02 -.970E-03 -.353E-03 0.176E-02
0.526E+03 -.138E+03 -.201E+03 -.577E+03 0.156E+03 0.217E+03 0.506E+02 -.182E+02 -.162E+02 -.154E-02 0.656E-04 -.328E-03
0.162E+03 0.499E+03 0.809E+02 -.169E+03 -.550E+03 -.967E+02 0.648E+01 0.506E+02 0.157E+02 -.192E-02 0.388E-03 0.366E-03
-.243E+03 -.441E+03 0.230E+03 0.258E+03 0.489E+03 -.254E+03 -.153E+02 -.479E+02 0.237E+02 0.543E-03 -.541E-03 0.808E-03
-.482E+03 0.636E+02 -.282E+03 0.520E+03 -.754E+02 0.322E+03 -.381E+02 0.118E+02 -.402E+02 0.827E-03 0.274E-03 -.340E-03
-.163E+03 0.339E+03 0.382E+03 0.168E+03 -.377E+03 -.420E+03 -.457E+01 0.379E+02 0.378E+02 0.565E-03 0.800E-03 0.140E-02
-.198E+03 0.393E+02 -.456E+03 0.232E+03 -.404E+02 0.502E+03 -.331E+02 0.114E+01 -.457E+02 -.160E-02 0.734E-04 -.125E-02
-.345E+01 -.169E+02 -.214E+02 0.433E+01 0.125E+02 0.215E+02 -.927E+00 0.474E+01 -.783E-01 -.149E-03 -.819E-04 0.260E-04
0.483E+01 -.319E+02 -.138E+02 -.569E+01 0.364E+02 0.137E+02 0.914E+00 -.483E+01 0.345E-01 -.211E-03 0.143E-03 0.319E-04
-----------------------------------------------------------------------------------------------
-.343E+01 -.125E+02 -.996E+01 -.195E-12 0.256E-12 0.835E-13 0.344E+01 0.125E+02 0.997E+01 -.647E-02 0.125E-02 0.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84651 3.41690 4.27852 -0.013596 -0.000753 0.032068
4.40578 4.27645 3.18020 0.135290 -0.069184 0.064835
5.80973 4.19695 2.64905 0.025482 -0.001977 -0.031094
3.50988 4.66942 2.27258 -0.134867 0.095671 -0.102489
2.62853 3.86845 4.65428 -0.157004 0.101379 -0.004145
3.69023 2.12236 3.86597 -0.030128 -0.227602 -0.077829
6.16728 5.37098 2.07124 -0.019106 0.081738 -0.045897
6.69965 3.90934 3.62425 0.024789 -0.031727 0.083930
5.91045 3.22791 1.68903 0.026936 -0.067662 -0.074088
4.65182 3.39946 5.36269 0.145679 0.043140 0.117976
4.65340 6.46917 4.45075 -0.053715 0.347664 0.030034
4.51065 7.21720 4.44417 0.050240 -0.270687 0.006698
-----------------------------------------------------------------------------------
total drift: 0.001423 -0.005453 0.016452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.5396341748 eV
energy without entropy= -60.5455008503 energy(sigma->0) = -60.54158973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000185
l= 1
0.0000000 -0.0000029 -0.0000032
-0.0000029 0.0000000 -0.0000032
-0.0000032 -0.0000032 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000151
l= 1
0.0000000 -0.0000028 -0.0000026
-0.0000028 0.0000000 -0.0000022
-0.0000026 -0.0000022 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000186
l= 1
0.0000000 -0.0000035 -0.0000029
-0.0000035 0.0000000 -0.0000028
-0.0000029 -0.0000028 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0003654
l= 1
0.0000000 -0.0000609 -0.0000603
-0.0000609 0.0000000 -0.0000615
-0.0000603 -0.0000615 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0003523
l= 1
0.0000000 -0.0000558 -0.0000603
-0.0000558 0.0000000 -0.0000600
-0.0000603 -0.0000600 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: -0.0003572
l= 1
0.0000000 -0.0000617 -0.0000611
-0.0000617 0.0000000 -0.0000557
-0.0000611 -0.0000557 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: -0.0003535
l= 1
0.0000000 -0.0000606 -0.0000601
-0.0000606 0.0000000 -0.0000561
-0.0000601 -0.0000561 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0003512
l= 1
0.0000000 -0.0000582 -0.0000571
-0.0000582 0.0000000 -0.0000603
-0.0000571 -0.0000603 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.0003577
l= 1
0.0000000 -0.0000616 -0.0000587
-0.0000616 0.0000000 -0.0000586
-0.0000587 -0.0000586 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: -0.0003515
l= 1
0.0000000 -0.0000584 -0.0000568
-0.0000584 0.0000000 -0.0000605
-0.0000568 -0.0000605 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 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 0.806 1.562 0.000 2.368
2 0.841 1.649 0.000 2.491
3 0.805 1.559 0.000 2.365
4 1.785 4.371 0.000 6.156
5 1.788 4.388 0.000 6.176
6 1.788 4.380 0.000 6.168
7 1.788 4.385 0.000 6.173
8 1.788 4.389 0.000 6.177
9 1.788 4.378 0.000 6.167
10 1.788 4.389 0.000 6.177
11 0.605 0.025 0.000 0.631
12 0.598 0.026 0.000 0.623
--------------------------------------------------
tot 16.169 35.502 0.000 51.671
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.004 0.000 0.004
6 0.001 0.020 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.002 -0.003 0.000 -0.005
2 0.021 0.234 0.000 0.255
3 -0.002 -0.003 0.000 -0.005
4 0.001 0.057 0.000 0.057
5 0.000 0.003 0.000 0.004
6 0.001 0.021 0.000 0.021
7 0.000 0.006 0.000 0.006
8 -0.000 0.002 0.000 0.002
9 0.001 0.019 0.000 0.019
10 0.000 0.004 0.000 0.004
11 -0.000 0.001 0.000 0.001
12 0.006 -0.000 0.000 0.006
--------------------------------------------------
tot 0.025 0.340 0.000 0.365
total amount of memory used by VASP MPI-rank0 160402. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. 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): 349.129
User time (sec): 326.758
System time (sec): 22.370
Elapsed time (sec): 350.738
Maximum memory used (kb): 797896.
Average memory used (kb): N/A
Minor page faults: 149390
Major page faults: 1
Voluntary context switches: 7111