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 20:32:19
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.386 0.430 0.534- 5 1.37 10 1.38 6 1.41 2 1.49
2 0.442 0.551 0.413- 4 1.39 3 1.49 1 1.49
3 0.576 0.528 0.338- 8 1.37 9 1.38 7 1.38 2 1.49
4 0.348 0.587 0.289- 2 1.39
5 0.261 0.479 0.588- 1 1.37
6 0.368 0.266 0.473- 1 1.41
7 0.614 0.675 0.260- 3 1.38
8 0.671 0.493 0.456- 3 1.37
9 0.586 0.405 0.217- 3 1.38
10 0.468 0.416 0.671- 1 1.38
11 0.461 0.757 0.544-
12 0.468 0.930 0.535-
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)
0.385653200 0.429852720 0.534129650
0.441688190 0.551466940 0.412558610
0.576282540 0.527900140 0.337685700
0.347965730 0.587354660 0.289163250
0.261385740 0.479193760 0.587871180
0.368200220 0.266249610 0.473459020
0.614289860 0.674811100 0.259818290
0.670801020 0.492699540 0.455817610
0.585523840 0.405191340 0.216650700
0.467910050 0.416379730 0.671248690
0.461005410 0.757087880 0.544019350
0.467684340 0.929886950 0.535419650
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)
0.38565320 0.42985272 0.53412965
0.44168819 0.55146694 0.41255861
0.57628254 0.52790014 0.33768570
0.34796573 0.58735466 0.28916325
0.26138574 0.47919376 0.58787118
0.36820022 0.26624961 0.47345902
0.61428986 0.67481110 0.25981829
0.67080102 0.49269954 0.45581761
0.58552384 0.40519134 0.21665070
0.46791005 0.41637973 0.67124869
0.46100541 0.75708788 0.54401935
0.46768434 0.92988695 0.53541965
position of ions in cartesian coordinates (Angst):
3.85653200 3.43882176 4.27303720
4.41688190 4.41173552 3.30046888
5.76282540 4.22320112 2.70148560
3.47965730 4.69883728 2.31330600
2.61385740 3.83355008 4.70296944
3.68200220 2.12999688 3.78767216
6.14289860 5.39848880 2.07854632
6.70801020 3.94159632 3.64654088
5.85523840 3.24153072 1.73320560
4.67910050 3.33103784 5.36998952
4.61005410 6.05670304 4.35215480
4.67684340 7.43909560 4.28335720
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23266
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 23184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 23172
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 23172
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 23240
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 23240
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 23400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 23216
maximum and minimum number of plane-waves per node : 23400 23172
maximum number of plane-waves: 23400
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 160403. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. kBytes
fftplans : 11372. kBytes
grid : 51200. kBytes
one-center: 147. kBytes
wavefun : 66412. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000 12.0000000 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 394 (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 : 1664
total energy-change (2. order) : 0.6539486E+03 (-0.2247729E+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 = 1507.72642198
-Hartree energ DENC = -5880.35201214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.17428027
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00404789
eigenvalues EBANDS = -373.46616855
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.94855484 eV
energy without entropy = 653.95260272 energy(sigma->0) = 653.94990413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5637312E+03 (-0.5313289E+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 = 1507.72642198
-Hartree energ DENC = -5880.35201214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.17428027
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = -0.00451401
eigenvalues EBANDS = -937.19687807
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.21737919 eV
energy without entropy = 90.22189320 energy(sigma->0) = 90.21888386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1106526E+03 (-0.1096282E+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 = 1507.72642198
-Hartree energ DENC = -5880.35201214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.17428027
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00181561
eigenvalues EBANDS = -1047.85581250
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.43522562 eV
energy without entropy = -20.43704123 energy(sigma->0) = -20.43583082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3395354E+01 (-0.3375746E+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 = 1507.72642198
-Hartree energ DENC = -5880.35201214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.17428027
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00580136
eigenvalues EBANDS = -1051.25515192
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.83057929 eV
energy without entropy = -23.83638065 energy(sigma->0) = -23.83251307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.756 1.375 0.000 2.131
2 0.884 1.962 0.000 2.846
3 0.757 1.389 0.000 2.146
4 1.787 4.497 0.000 6.283
5 1.789 4.511 0.000 6.301
6 1.791 4.526 0.000 6.318
7 1.790 4.522 0.000 6.312
8 1.789 4.511 0.000 6.300
9 1.790 4.523 0.000 6.313
10 1.789 4.511 0.000 6.300
11 0.209 0.005 0.000 0.214
12 0.256 0.002 0.000 0.257
--------------------------------------------------
tot 15.386 36.335 0.000 51.721
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.007 -0.002 0.000 0.006
2 0.001 -0.039 0.000 -0.038
3 0.007 -0.001 0.000 0.006
4 0.003 0.026 0.000 0.029
5 0.003 0.029 0.000 0.032
6 0.003 0.026 0.000 0.029
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.029 0.000 0.031
10 0.003 0.028 0.000 0.031
11 0.119 0.003 0.000 0.122
12 0.148 0.001 0.000 0.149
--------------------------------------------------
tot 0.302 0.157 0.000 0.459
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 0.001 -0.039 0.000 -0.038
3 0.007 -0.001 0.000 0.006
4 0.003 0.026 0.000 0.029
5 0.003 0.029 0.000 0.032
6 0.003 0.026 0.000 0.028
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.029 0.000 0.031
10 0.003 0.028 0.000 0.031
11 0.119 0.003 0.000 0.122
12 0.148 0.001 0.000 0.149
--------------------------------------------------
tot 0.302 0.156 0.000 0.459
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.007 -0.001 0.000 0.006
2 0.001 -0.039 0.000 -0.038
3 0.007 -0.001 0.000 0.006
4 0.003 0.026 0.000 0.029
5 0.003 0.029 0.000 0.032
6 0.002 0.026 0.000 0.028
7 0.003 0.027 0.000 0.030
8 0.003 0.029 0.000 0.032
9 0.003 0.029 0.000 0.031
10 0.003 0.028 0.000 0.031
11 0.119 0.003 0.000 0.122
12 0.148 0.001 0.000 0.149
--------------------------------------------------
tot 0.302 0.156 0.000 0.459
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1002910E+00 (-0.1000033E+00)
number of electron 63.0000015 magnetization 6.8270551 6.8270302 6.8270520
augmentation part 9.6101502 magnetization 6.3603110 6.3603164 6.3603096
Broyden mixing:
rms(total) = 0.40807E+01 rms(broyden)= 0.40784E+01
rms(prec ) = 0.42055E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5880.35201214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.17428027
PAW double counting = 4080.95378129 -4117.40366957
entropy T*S EENTRO = 0.00579827
eigenvalues EBANDS = -1051.35543987
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.93087032 eV
energy without entropy = -23.93666860 energy(sigma->0) = -23.93280308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.4250158E+02 (-0.1215503E+02)
number of electron 63.0000014 magnetization 4.1809682 4.1812339 4.1814271
augmentation part 9.4837897 magnetization 3.2326953 3.2327814 3.2328891
Broyden mixing:
rms(total) = 0.13075E+01 rms(broyden)= 0.13060E+01
rms(prec ) = 0.14053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5948.80534962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71651513
PAW double counting = 4676.89801732 -4716.11326126
entropy T*S EENTRO = 0.00580275
eigenvalues EBANDS = -970.17740234
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.57071340 eV
energy without entropy = 18.56491065 energy(sigma->0) = 18.56877915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4937393E+02 (-0.4703252E+01)
number of electron 63.0000011 magnetization 2.4714481 2.4708453 2.4706860
augmentation part 9.1195007 magnetization 1.6796906 1.6806459 1.6812749
Broyden mixing:
rms(total) = 0.65329E+00 rms(broyden)= 0.65298E+00
rms(prec ) = 0.69255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5992.87325566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.59677325
PAW double counting = 5066.42465041 -5105.80471221
entropy T*S EENTRO = 0.00579842
eigenvalues EBANDS = -942.19885819
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.80321255 eV
energy without entropy = -30.80901097 energy(sigma->0) = -30.80514536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1036502E+02 (-0.4100453E+00)
number of electron 63.0000011 magnetization 1.1639893 1.1636022 1.1633656
augmentation part 9.1031440 magnetization 0.4553009 0.4549881 0.4549300
Broyden mixing:
rms(total) = 0.35919E+00 rms(broyden)= 0.35903E+00
rms(prec ) = 0.38589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
1.3079 1.1530 0.7302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5988.34274024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.72305976
PAW double counting = 5302.94154623 -5341.57977720
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -949.96251074
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.16823263 eV
energy without entropy = -41.17403077 energy(sigma->0) = -41.17016535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1163010E+02 (-0.8483593E+00)
number of electron 63.0000013 magnetization 0.8306402 0.8299605 0.8294387
augmentation part 9.1002754 magnetization 0.2021748 0.2024247 0.2028018
Broyden mixing:
rms(total) = 0.18098E+00 rms(broyden)= 0.18080E+00
rms(prec ) = 0.20584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
1.4848 1.4848 0.8253 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5978.06381686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.29644509
PAW double counting = 5479.20271200 -5516.86994446
entropy T*S EENTRO = 0.00598304
eigenvalues EBANDS = -963.41609940
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.79832918 eV
energy without entropy = -52.80431222 energy(sigma->0) = -52.80032352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.805 1.510 0.000 2.316
2 0.830 1.589 0.000 2.419
3 0.806 1.524 0.000 2.330
4 1.782 4.357 0.000 6.139
5 1.786 4.375 0.000 6.162
6 1.786 4.358 0.000 6.143
7 1.786 4.375 0.000 6.162
8 1.787 4.381 0.000 6.168
9 1.787 4.367 0.000 6.153
10 1.787 4.376 0.000 6.162
11 0.386 0.009 0.000 0.394
12 0.365 0.003 0.000 0.368
--------------------------------------------------
tot 15.692 35.224 0.000 50.916
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.014 -0.092 0.000 -0.106
3 0.001 0.001 0.000 0.001
4 -0.000 -0.022 0.000 -0.022
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.135 0.003 0.000 0.138
12 0.211 0.002 0.000 0.212
--------------------------------------------------
tot 0.332 -0.144 0.000 0.188
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.014 -0.092 0.000 -0.106
3 0.001 0.001 0.000 0.001
4 -0.000 -0.022 0.000 -0.022
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.135 0.003 0.000 0.137
12 0.211 0.002 0.000 0.212
--------------------------------------------------
tot 0.332 -0.144 0.000 0.188
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.014 -0.092 0.000 -0.106
3 0.001 0.000 0.000 0.001
4 -0.000 -0.022 0.000 -0.022
5 -0.000 -0.003 0.000 -0.003
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.005 0.000 -0.005
8 -0.000 -0.002 0.000 -0.002
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.004 0.000 -0.004
11 0.135 0.003 0.000 0.138
12 0.211 0.002 0.000 0.212
--------------------------------------------------
tot 0.332 -0.144 0.000 0.188
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2730976E+01 (-0.3228596E+00)
number of electron 63.0000013 magnetization 0.8315860 0.8308232 0.8302480
augmentation part 9.0818207 magnetization 0.2467116 0.2443706 0.2431846
Broyden mixing:
rms(total) = 0.18262E+00 rms(broyden)= 0.18246E+00
rms(prec ) = 0.22794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
1.4821 1.4821 0.8249 0.6590 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5972.11662794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.24893997
PAW double counting = 5526.18801982 -5563.78044531
entropy T*S EENTRO = 0.00918953
eigenvalues EBANDS = -970.12477235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52930486 eV
energy without entropy = -55.53849440 energy(sigma->0) = -55.53236804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2175644E+00 (-0.8849491E-01)
number of electron 63.0000013 magnetization 0.7064028 0.7163378 0.7241263
augmentation part 9.0861086 magnetization 0.1450551 0.1442367 0.1440072
Broyden mixing:
rms(total) = 0.14120E+00 rms(broyden)= 0.14120E+00
rms(prec ) = 0.17579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
1.7368 1.3348 0.8020 0.6613 0.6613 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5972.66882951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.31810297
PAW double counting = 5526.91320660 -5564.50989118
entropy T*S EENTRO = 0.01325832
eigenvalues EBANDS = -969.42397910
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.31174049 eV
energy without entropy = -55.32499880 energy(sigma->0) = -55.31615993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1366556E+00 (-0.1957308E+00)
number of electron 63.0000013 magnetization 0.6236262 0.6336314 0.6409851
augmentation part 9.0864382 magnetization -0.0140009 0.0049454 0.0204184
Broyden mixing:
rms(total) = 0.11085E+00 rms(broyden)= 0.11084E+00
rms(prec ) = 0.13722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
1.8301 1.3919 0.9448 0.9448 0.6560 0.4738 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5971.03600902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11909902
PAW double counting = 5537.80864680 -5575.35078426
entropy T*S EENTRO = 0.01217656
eigenvalues EBANDS = -970.77460546
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.17508494 eV
energy without entropy = -55.18726149 energy(sigma->0) = -55.17914379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2863648E+00 (-0.3206306E+00)
number of electron 63.0000013 magnetization 0.5801152 0.5896641 0.5972109
augmentation part 9.0930656 magnetization -0.0140362 -0.0083228 -0.0045650
Broyden mixing:
rms(total) = 0.50552E-01 rms(broyden)= 0.50475E-01
rms(prec ) = 0.56679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
1.9218 1.3215 1.0199 0.8207 0.6591 0.6591 0.5665 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5966.77744654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.97750054
PAW double counting = 5544.14486675 -5581.54380011
entropy T*S EENTRO = 0.00589900
eigenvalues EBANDS = -974.74213121
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.88872015 eV
energy without entropy = -54.89461914 energy(sigma->0) = -54.89068648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7431183E+00 (-0.2985194E-01)
number of electron 63.0000013 magnetization 0.5669100 0.5729665 0.5776477
augmentation part 9.0909975 magnetization -0.0358377 -0.0255370 -0.0168172
Broyden mixing:
rms(total) = 0.35920E-01 rms(broyden)= 0.35903E-01
rms(prec ) = 0.46392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
2.0303 0.2533 1.2939 1.2939 0.8262 0.8262 0.8173 0.6010 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5966.05839078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.40738533
PAW double counting = 5551.12578008 -5588.56629153
entropy T*S EENTRO = 0.00673045
eigenvalues EBANDS = -975.59344337
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.63183841 eV
energy without entropy = -55.63856885 energy(sigma->0) = -55.63408189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.520 0.000 2.328
2 0.832 1.618 0.000 2.450
3 0.809 1.533 0.000 2.342
4 1.782 4.354 0.000 6.137
5 1.787 4.375 0.000 6.162
6 1.786 4.359 0.000 6.145
7 1.787 4.375 0.000 6.162
8 1.787 4.381 0.000 6.168
9 1.787 4.369 0.000 6.156
10 1.787 4.375 0.000 6.162
11 0.337 0.019 0.000 0.355
12 0.376 0.003 0.000 0.379
--------------------------------------------------
tot 15.665 35.281 0.000 50.946
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.017 -0.115 0.000 -0.132
3 0.001 0.001 0.000 0.001
4 -0.000 -0.023 0.000 -0.024
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.009 0.000 -0.009
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.008 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.170 -0.003 0.000 0.167
12 0.217 0.002 0.000 0.219
--------------------------------------------------
tot 0.371 -0.160 0.000 0.211
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.018 -0.115 0.000 -0.132
3 0.001 0.001 0.000 0.002
4 -0.000 -0.021 0.000 -0.022
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.008 0.000 -0.008
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.008 0.000 -0.008
10 -0.000 -0.000 0.000 -0.000
11 0.173 -0.003 0.000 0.170
12 0.217 0.002 0.000 0.219
--------------------------------------------------
tot 0.373 -0.156 0.000 0.217
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.002
2 -0.018 -0.113 0.000 -0.130
3 0.001 0.001 0.000 0.002
4 -0.000 -0.019 0.000 -0.020
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.008 0.000 -0.008
7 -0.000 -0.002 0.000 -0.002
8 0.000 -0.000 0.000 -0.000
9 -0.000 -0.008 0.000 -0.008
10 -0.000 -0.000 0.000 -0.000
11 0.173 -0.003 0.000 0.171
12 0.216 0.002 0.000 0.218
--------------------------------------------------
tot 0.373 -0.150 0.000 0.223
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6295138E-01 (-0.4967159E-01)
number of electron 63.0000013 magnetization 0.5628658 0.5727315 0.5807964
augmentation part 9.0885082 magnetization -0.0419215 -0.0450974 -0.0485502
Broyden mixing:
rms(total) = 0.71885E-01 rms(broyden)= 0.71866E-01
rms(prec ) = 0.90161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
2.0749 1.4766 1.3678 0.2535 0.8863 0.7545 0.7545 0.5977 0.4396 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.22553457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44619527
PAW double counting = 5552.63105398 -5590.06662592
entropy T*S EENTRO = 0.01134073
eigenvalues EBANDS = -976.53761069
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.69478978 eV
energy without entropy = -55.70613051 energy(sigma->0) = -55.69857002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1774401E+00 (-0.2822968E-01)
number of electron 63.0000013 magnetization 0.5647554 0.5731328 0.5796316
augmentation part 9.0877135 magnetization -0.0678589 -0.0498486 -0.0333548
Broyden mixing:
rms(total) = 0.86180E-01 rms(broyden)= 0.86168E-01
rms(prec ) = 0.10667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
2.0816 1.5941 1.3145 0.2535 0.8717 0.7206 0.7206 0.5739 0.4510 0.4510
0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.75601080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63094002
PAW double counting = 5552.47588675 -5589.90739379
entropy T*S EENTRO = 0.01236303
eigenvalues EBANDS = -977.01952633
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.51734970 eV
energy without entropy = -55.52971273 energy(sigma->0) = -55.52147071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6803769E+00 (-0.4973535E+01)
number of electron 63.0000013 magnetization 0.5667387 0.5747182 0.5806925
augmentation part 9.0955234 magnetization -0.0307555 -0.0227458 -0.0159395
Broyden mixing:
rms(total) = 0.41165E-01 rms(broyden)= 0.41015E-01
rms(prec ) = 0.47632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
2.0993 1.4770 1.4770 1.1228 0.2536 0.7738 0.7738 0.6240 0.4705 0.4705
0.2825 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.65446724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73484112
PAW double counting = 5552.69610169 -5590.07876708
entropy T*S EENTRO = 0.00580108
eigenvalues EBANDS = -976.58687377
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83697279 eV
energy without entropy = -54.84277387 energy(sigma->0) = -54.83890648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4402170E+00 (-0.3289067E+00)
number of electron 63.0000013 magnetization 0.5621796 0.5711135 0.5778052
augmentation part 9.0914857 magnetization -0.0389207 -0.0335036 -0.0289908
Broyden mixing:
rms(total) = 0.60089E-01 rms(broyden)= 0.60077E-01
rms(prec ) = 0.76636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8435
2.1780 1.6483 1.6483 0.2536 1.0724 0.8166 0.6904 0.6539 0.6539 0.4235
0.4235 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.56338472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74695799
PAW double counting = 5553.08154935 -5590.49217019
entropy T*S EENTRO = 0.00821505
eigenvalues EBANDS = -977.10474872
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.27718982 eV
energy without entropy = -55.28540486 energy(sigma->0) = -55.27992816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4014961E+00 (-0.1787018E+00)
number of electron 63.0000013 magnetization 0.5589394 0.5678243 0.5745298
augmentation part 9.0934814 magnetization -0.0390771 -0.0293039 -0.0211014
Broyden mixing:
rms(total) = 0.42431E-01 rms(broyden)= 0.42414E-01
rms(prec ) = 0.52878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
2.2299 1.6829 1.6829 0.2536 1.0555 0.8027 0.8027 0.5223 0.5223 0.6246
0.5788 0.5788 0.2394 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.58442299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.92668108
PAW double counting = 5553.94452348 -5591.34152901
entropy T*S EENTRO = 0.00588658
eigenvalues EBANDS = -976.87322426
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.87569370 eV
energy without entropy = -54.88158028 energy(sigma->0) = -54.87765589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.520 0.000 2.328
2 0.834 1.636 0.000 2.470
3 0.809 1.533 0.000 2.342
4 1.782 4.356 0.000 6.138
5 1.787 4.376 0.000 6.163
6 1.786 4.361 0.000 6.148
7 1.787 4.376 0.000 6.163
8 1.787 4.382 0.000 6.169
9 1.787 4.370 0.000 6.157
10 1.787 4.376 0.000 6.163
11 0.331 0.009 0.000 0.340
12 0.376 0.003 0.000 0.379
--------------------------------------------------
tot 15.662 35.298 0.000 50.960
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.021 -0.137 0.000 -0.157
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.027
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 0.000 -0.001 0.000 -0.001
11 0.181 0.003 0.000 0.183
12 0.218 0.002 0.000 0.219
--------------------------------------------------
tot 0.378 -0.184 0.000 0.194
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.021 -0.139 0.000 -0.160
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.027
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 0.000 -0.001 0.000 -0.001
11 0.185 0.003 0.000 0.187
12 0.217 0.002 0.000 0.219
--------------------------------------------------
tot 0.381 -0.187 0.000 0.194
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.021 -0.139 0.000 -0.160
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.027
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 0.000 -0.001 0.000 -0.001
11 0.185 0.003 0.000 0.187
12 0.216 0.002 0.000 0.218
--------------------------------------------------
tot 0.380 -0.187 0.000 0.194
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1497314E+00 (-0.3417857E-02)
number of electron 63.0000013 magnetization 0.5564578 0.5657510 0.5729617
augmentation part 9.0937761 magnetization -0.0409301 -0.0320273 -0.0249483
Broyden mixing:
rms(total) = 0.48451E-01 rms(broyden)= 0.48446E-01
rms(prec ) = 0.60144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
2.2539 1.8511 1.8511 0.2536 1.0604 0.8457 0.8457 0.6978 0.6978 0.6238
0.5114 0.5114 0.3591 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.51653935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.06822787
PAW double counting = 5554.32303097 -5591.71782047
entropy T*S EENTRO = 0.00589775
eigenvalues EBANDS = -976.93515044
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.72596226 eV
energy without entropy = -54.73186000 energy(sigma->0) = -54.72792817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2602275E+00 (-0.4269289E-01)
number of electron 63.0000013 magnetization 0.5565932 0.5658289 0.5730073
augmentation part 9.0940382 magnetization -0.0423107 -0.0331518 -0.0246395
Broyden mixing:
rms(total) = 0.51317E-01 rms(broyden)= 0.51312E-01
rms(prec ) = 0.63120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
2.2547 1.8498 1.8498 0.2536 1.0586 0.8469 0.8469 0.6961 0.6961 0.6246
0.5113 0.5113 0.3606 0.2471 0.2471 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.61636641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.22380262
PAW double counting = 5554.71230833 -5592.09349265
entropy T*S EENTRO = 0.00580899
eigenvalues EBANDS = -976.74418703
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.46573474 eV
energy without entropy = -54.47154373 energy(sigma->0) = -54.46767107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1985992E+04 (-0.1953321E+04)
number of electron 63.0000075 magnetization 0.5565075 0.5657720 0.5729667
augmentation part 8.2671401 magnetization 2.2007519 2.0457452 2.2038054
Broyden mixing:
rms(total) = 0.63236E+01 rms(broyden)= 0.61051E+01
rms(prec ) = 0.69322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
2.2520 1.8524 1.8524 0.2536 1.0433 0.8614 0.8614 0.7060 0.7060 0.6285
0.5076 0.5076 0.3736 0.2444 0.2444 0.0019 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.59494356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.20786920
PAW double counting = 5554.78518455 -5592.18357748
entropy T*S EENTRO = 0.00987938
eigenvalues EBANDS = -2962.72901569
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2040.45821217 eV
energy without entropy = -2040.46809156 energy(sigma->0) = -2040.46150530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1996510E+04 (-0.4676501E+03)
number of electron 63.0000017 magnetization 0.5457847 0.5582689 0.5678876
augmentation part 9.0680284 magnetization -0.0019229 0.0050307 0.0235353
Broyden mixing:
rms(total) = 0.13849E+01 rms(broyden)= 0.41911E+00
rms(prec ) = 0.42815E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
2.2534 1.8492 1.8492 0.2536 1.0414 0.8634 0.8634 0.7051 0.7051 0.6282
0.5068 0.5068 0.3740 0.2446 0.2446 0.0011 0.0001 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.98930884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.28194965
PAW double counting = 5554.71505289 -5592.10491899
entropy T*S EENTRO = 0.00640082
eigenvalues EBANDS = -972.90394826
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.94838130 eV
energy without entropy = -43.95478212 energy(sigma->0) = -43.95051491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.7799562E+01 (-0.2127762E+01)
number of electron 63.0000013 magnetization 0.5398485 0.5565228 0.5686497
augmentation part 9.0997935 magnetization -0.0550269 -0.0386646 -0.0236272
Broyden mixing:
rms(total) = 0.27409E+00 rms(broyden)= 0.78222E-01
rms(prec ) = 0.84322E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.2537 1.8560 1.8560 1.0155 0.8812 0.8812 0.7036 0.7036 0.6218 0.5054
0.5054 0.2536 0.3820 0.2432 0.2432 0.0807 0.0807 0.0395 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.69954464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.50515523
PAW double counting = 5556.58364126 -5594.02040780
entropy T*S EENTRO = 0.00785536
eigenvalues EBANDS = -977.17103365
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.74794282 eV
energy without entropy = -51.75579818 energy(sigma->0) = -51.75056128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.520 0.000 2.328
2 0.831 1.618 0.000 2.449
3 0.809 1.533 0.000 2.342
4 1.782 4.352 0.000 6.134
5 1.787 4.376 0.000 6.163
6 1.786 4.360 0.000 6.146
7 1.787 4.376 0.000 6.163
8 1.787 4.382 0.000 6.169
9 1.787 4.369 0.000 6.156
10 1.787 4.376 0.000 6.163
11 0.339 0.009 0.000 0.348
12 0.379 0.003 0.000 0.382
--------------------------------------------------
tot 15.669 35.273 0.000 50.942
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.020 -0.132 0.000 -0.152
3 0.001 0.001 0.000 0.001
4 -0.000 -0.025 0.000 -0.025
5 -0.000 -0.001 0.000 -0.002
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.000 0.000 -0.000
9 -0.000 -0.010 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.177 0.003 0.000 0.180
12 0.219 0.002 0.000 0.221
--------------------------------------------------
tot 0.377 -0.177 0.000 0.200
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.020 -0.135 0.000 -0.156
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.026
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.010
10 0.000 -0.001 0.000 -0.001
11 0.183 0.003 0.000 0.186
12 0.219 0.002 0.000 0.220
--------------------------------------------------
tot 0.382 -0.182 0.000 0.200
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.020 -0.134 0.000 -0.154
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.000 0.000 -0.000
9 -0.000 -0.010 0.000 -0.010
10 0.000 -0.001 0.000 -0.001
11 0.183 0.003 0.000 0.186
12 0.218 0.002 0.000 0.220
--------------------------------------------------
tot 0.382 -0.181 0.000 0.201
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3158371E+01 (-0.1481550E+00)
number of electron 63.0000013 magnetization 0.5334829 0.5497152 0.5614121
augmentation part 9.0886498 magnetization -0.0645516 -0.0469135 -0.0326663
Broyden mixing:
rms(total) = 0.92347E-01 rms(broyden)= 0.75719E-01
rms(prec ) = 0.10464E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.3330 1.8726 1.8726 0.9597 0.9597 0.8812 0.2536 0.7005 0.7005 0.6625
0.5524 0.5524 0.3035 0.3035 0.3421 0.3421 0.2247 0.2247 0.0511 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.93330602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95328530
PAW double counting = 5559.64611473 -5597.12923818
entropy T*S EENTRO = 0.00583808
eigenvalues EBANDS = -975.49539909
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.90631375 eV
energy without entropy = -54.91215183 energy(sigma->0) = -54.90825978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4644675E-01 (-0.5389018E-01)
number of electron 63.0000013 magnetization 0.5320988 0.5482540 0.5593917
augmentation part 9.0912176 magnetization -0.0661447 -0.0501739 -0.0368967
Broyden mixing:
rms(total) = 0.70560E-01 rms(broyden)= 0.69769E-01
rms(prec ) = 0.97681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.3593 1.8350 1.8350 1.0070 1.0070 0.8542 0.8542 0.2536 0.7998 0.6617
0.3034 0.3034 0.5001 0.5001 0.3865 0.3865 0.4012 0.2313 0.2313 0.0509
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.29828892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87820686
PAW double counting = 5560.17395749 -5597.61608015
entropy T*S EENTRO = 0.00581891
eigenvalues EBANDS = -976.14276610
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.95276050 eV
energy without entropy = -54.95857941 energy(sigma->0) = -54.95470014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2313758E+00 (-0.1062333E-01)
number of electron 63.0000013 magnetization 0.5334370 0.5492556 0.5605645
augmentation part 9.0928441 magnetization -0.0641462 -0.0491303 -0.0374434
Broyden mixing:
rms(total) = 0.74535E-01 rms(broyden)= 0.74502E-01
rms(prec ) = 0.10360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.3734 1.8401 1.8401 0.9635 0.9635 1.0372 1.0372 0.7798 0.2536 0.6541
0.5324 0.5324 0.4842 0.4842 0.2866 0.2866 0.3427 0.3427 0.2285 0.2285
0.0001 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.03377234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.10676911
PAW double counting = 5560.41891907 -5597.85131702
entropy T*S EENTRO = 0.00584970
eigenvalues EBANDS = -976.41422461
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.72138468 eV
energy without entropy = -54.72723438 energy(sigma->0) = -54.72333458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2966669E+00 (-0.4685092E-01)
number of electron 63.0000013 magnetization 0.5341417 0.5503771 0.5614694
augmentation part 9.0939918 magnetization -0.0620666 -0.0503415 -0.0379409
Broyden mixing:
rms(total) = 0.70456E-01 rms(broyden)= 0.70452E-01
rms(prec ) = 0.97210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.3710 1.8429 1.8429 1.0538 1.0538 1.0361 1.0361 0.7836 0.2536 0.6528
0.5931 0.5931 0.4989 0.4989 0.2843 0.2843 0.3674 0.3184 0.3184 0.2295
0.2295 0.0001 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.06003732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.28970619
PAW double counting = 5560.13380143 -5597.54579524
entropy T*S EENTRO = 0.00580374
eigenvalues EBANDS = -976.29458799
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42471776 eV
energy without entropy = -54.43052150 energy(sigma->0) = -54.42665234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7632019E-01 (-0.1388932E-02)
number of electron 63.0000013 magnetization 0.5340182 0.5502683 0.5613566
augmentation part 9.0946329 magnetization -0.0635272 -0.0499198 -0.0386390
Broyden mixing:
rms(total) = 0.70052E-01 rms(broyden)= 0.70050E-01
rms(prec ) = 0.96102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.3679 1.8371 1.8371 1.0654 1.0654 1.0336 1.0336 0.2536 0.7881 0.6039
0.6039 0.6525 0.4974 0.4974 0.2843 0.2843 0.3669 0.3128 0.3128 0.2309
0.2309 0.0001 0.0509 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.08148454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35402990
PAW double counting = 5559.94489333 -5597.35279221
entropy T*S EENTRO = 0.00580299
eigenvalues EBANDS = -976.26523845
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34839757 eV
energy without entropy = -54.35420056 energy(sigma->0) = -54.35033190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.519 0.000 2.328
2 0.833 1.628 0.000 2.461
3 0.808 1.533 0.000 2.341
4 1.782 4.353 0.000 6.135
5 1.787 4.377 0.000 6.164
6 1.786 4.361 0.000 6.147
7 1.787 4.377 0.000 6.164
8 1.787 4.384 0.000 6.171
9 1.787 4.370 0.000 6.157
10 1.787 4.377 0.000 6.164
11 0.340 0.008 0.000 0.347
12 0.380 0.003 0.000 0.383
--------------------------------------------------
tot 15.673 35.290 0.000 50.963
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.145 0.000 -0.167
3 0.001 0.000 0.000 0.001
4 -0.000 -0.027 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.185 0.003 0.000 0.189
12 0.220 0.002 0.000 0.222
--------------------------------------------------
tot 0.383 -0.195 0.000 0.189
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.023 -0.149 0.000 -0.172
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 0.000 -0.001 0.000 -0.001
11 0.192 0.003 0.000 0.196
12 0.220 0.002 0.000 0.221
--------------------------------------------------
tot 0.390 -0.200 0.000 0.190
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.148 0.000 -0.170
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 0.000 -0.001 0.000 -0.001
11 0.193 0.003 0.000 0.196
12 0.219 0.002 0.000 0.221
--------------------------------------------------
tot 0.390 -0.199 0.000 0.191
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1402272E-02 (-0.1613837E-04)
number of electron 63.0000013 magnetization 0.5342774 0.5504927 0.5615683
augmentation part 9.0946946 magnetization -0.0632675 -0.0497042 -0.0384736
Broyden mixing:
rms(total) = 0.70113E-01 rms(broyden)= 0.70113E-01
rms(prec ) = 0.96203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.3676 1.8356 1.8356 1.0435 1.0435 1.0329 1.0329 0.7831 0.2536 0.6520
0.5931 0.5931 0.4975 0.4975 0.2883 0.2883 0.3133 0.3133 0.3618 0.2958
0.2958 0.2290 0.2290 0.0509 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.07938543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35502813
PAW double counting = 5559.96238905 -5597.37022151
entropy T*S EENTRO = 0.00580298
eigenvalues EBANDS = -976.26699993
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34699530 eV
energy without entropy = -54.35279828 energy(sigma->0) = -54.34892963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2241393E-02 (-0.1636166E-04)
number of electron 63.0000013 magnetization 0.5339604 0.5501551 0.5613393
augmentation part 9.0947052 magnetization -0.0635151 -0.0501608 -0.0386188
Broyden mixing:
rms(total) = 0.70047E-01 rms(broyden)= 0.70047E-01
rms(prec ) = 0.96114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.3682 1.8375 1.8375 0.9829 0.9829 1.0330 1.0330 0.7811 0.2536 0.5395
0.5395 0.6529 0.5691 0.5691 0.4974 0.4974 0.2888 0.2888 0.3653 0.3176
0.3176 0.2301 0.2301 0.0509 0.0001 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.07804857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35472735
PAW double counting = 5559.91604078 -5597.32389975
entropy T*S EENTRO = 0.00580316
eigenvalues EBANDS = -976.27025107
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34923669 eV
energy without entropy = -54.35503985 energy(sigma->0) = -54.35117108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1517739E-02 (-0.1905406E-04)
number of electron 63.0000013 magnetization 0.5321282 0.5483687 0.5599350
augmentation part 9.0947063 magnetization -0.0653375 -0.0520262 -0.0399695
Broyden mixing:
rms(total) = 0.70137E-01 rms(broyden)= 0.70137E-01
rms(prec ) = 0.96251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
2.3650 1.8291 1.8291 1.0318 1.1917 1.1917 1.0306 1.0306 0.2536 0.7881
0.6607 0.6607 0.6506 0.4868 0.4868 0.4975 0.4975 0.2878 0.2878 0.3690
0.3317 0.3317 0.2293 0.2293 0.2674 0.0001 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.08102300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35447820
PAW double counting = 5559.98935639 -5597.39747793
entropy T*S EENTRO = 0.00580296
eigenvalues EBANDS = -976.26524699
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.34771895 eV
energy without entropy = -54.35352191 energy(sigma->0) = -54.34965327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1645201E-01 (-0.6080967E-02)
number of electron 63.0000012 magnetization 0.5313715 0.5474831 0.5593662
augmentation part 9.0947924 magnetization -0.0667789 -0.0524727 -0.0411591
Broyden mixing:
rms(total) = 0.69629E-01 rms(broyden)= 0.69628E-01
rms(prec ) = 0.95745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
2.3594 1.9566 1.7890 1.7890 1.3831 1.3831 1.0270 1.0270 0.7932 0.6852
0.6852 0.2536 0.6509 0.5624 0.5624 0.5051 0.5051 0.2878 0.2878 0.3727
0.3443 0.3443 0.2291 0.2291 0.2785 0.2785 0.0001 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.09837561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.34114903
PAW double counting = 5560.45854592 -5597.86035335
entropy T*S EENTRO = 0.00580047
eigenvalues EBANDS = -976.22442481
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.33126694 eV
energy without entropy = -54.33706741 energy(sigma->0) = -54.33320043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8225152E-01 (-0.4692420E-02)
number of electron 63.0000012 magnetization 0.5305945 0.5466545 0.5585551
augmentation part 9.0946879 magnetization -0.0678342 -0.0532113 -0.0411689
Broyden mixing:
rms(total) = 0.69979E-01 rms(broyden)= 0.69979E-01
rms(prec ) = 0.96674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
3.6752 2.3494 1.7832 1.7832 1.6427 1.6427 1.0161 1.0161 0.7440 0.7440
0.8340 0.2536 0.6096 0.6096 0.6487 0.5111 0.5111 0.2877 0.2877 0.3958
0.3958 0.3675 0.3345 0.3345 0.2292 0.2292 0.2746 0.0509 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.07576883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.29478103
PAW double counting = 5560.74805169 -5598.16374380
entropy T*S EENTRO = 0.00580269
eigenvalues EBANDS = -976.26903267
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.41351846 eV
energy without entropy = -54.41932116 energy(sigma->0) = -54.41545269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.519 0.000 2.327
2 0.832 1.625 0.000 2.457
3 0.808 1.533 0.000 2.341
4 1.782 4.353 0.000 6.135
5 1.787 4.377 0.000 6.164
6 1.786 4.361 0.000 6.147
7 1.787 4.377 0.000 6.163
8 1.787 4.384 0.000 6.171
9 1.787 4.369 0.000 6.156
10 1.787 4.377 0.000 6.164
11 0.341 0.010 0.000 0.352
12 0.380 0.003 0.000 0.383
--------------------------------------------------
tot 15.674 35.287 0.000 50.961
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.022 -0.143 0.000 -0.165
3 0.001 0.001 0.000 0.001
4 -0.000 -0.027 0.000 -0.027
5 0.000 -0.002 0.000 -0.002
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.011
10 0.000 -0.001 0.000 -0.001
11 0.183 0.002 0.000 0.185
12 0.220 0.002 0.000 0.222
--------------------------------------------------
tot 0.382 -0.192 0.000 0.190
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.148 0.000 -0.170
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.029
5 0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 0.000 -0.001 0.000 -0.001
11 0.191 0.002 0.000 0.193
12 0.220 0.002 0.000 0.222
--------------------------------------------------
tot 0.389 -0.199 0.000 0.190
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.146 0.000 -0.168
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.192 0.002 0.000 0.194
12 0.219 0.002 0.000 0.221
--------------------------------------------------
tot 0.389 -0.198 0.000 0.191
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1274904E+00 (-0.1489305E-01)
number of electron 63.0000013 magnetization 0.5253439 0.5415271 0.5541649
augmentation part 9.0938897 magnetization -0.0726649 -0.0574217 -0.0454926
Broyden mixing:
rms(total) = 0.73974E-01 rms(broyden)= 0.73973E-01
rms(prec ) = 0.10302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
4.8087 2.2853 2.2853 2.3346 1.4902 1.4902 0.9925 0.9925 0.2536 0.8502
0.7604 0.7604 0.6777 0.6777 0.6478 0.5328 0.5328 0.2877 0.2877 0.4211
0.4211 0.3955 0.3519 0.3519 0.2292 0.2292 0.2851 0.2851 0.0509 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.08029977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.23374083
PAW double counting = 5561.16811068 -5598.60224449
entropy T*S EENTRO = 0.00581396
eigenvalues EBANDS = -976.31252152
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.54100889 eV
energy without entropy = -54.54682285 energy(sigma->0) = -54.54294688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4190615E-01 (-0.3572144E-01)
number of electron 63.0000012 magnetization 0.5226295 0.5397981 0.5517721
augmentation part 9.0942658 magnetization -0.0747467 -0.0616372 -0.0479439
Broyden mixing:
rms(total) = 0.72771E-01 rms(broyden)= 0.72770E-01
rms(prec ) = 0.10201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
6.7458 2.8103 2.8103 2.2887 1.4252 1.4252 1.0180 1.0180 0.8873 0.8873
0.8781 0.2536 0.6787 0.6787 0.6518 0.5591 0.5591 0.2877 0.2877 0.4746
0.4746 0.3634 0.3634 0.3823 0.3823 0.2292 0.2292 0.2928 0.2928 0.0509
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.13044737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.20323200
PAW double counting = 5562.52713006 -5599.96060871
entropy T*S EENTRO = 0.00580039
eigenvalues EBANDS = -976.19060054
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.49910275 eV
energy without entropy = -54.50490314 energy(sigma->0) = -54.50103621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3912669E-01 (-0.8919615E-03)
number of electron 63.0000012 magnetization 0.5215069 0.5391916 0.5507252
augmentation part 9.0946500 magnetization -0.0764438 -0.0629378 -0.0487030
Broyden mixing:
rms(total) = 0.76032E-01 rms(broyden)= 0.76032E-01
rms(prec ) = 0.10675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
7.8363 3.1851 3.1851 2.2457 1.4134 1.4134 1.1937 1.1937 0.2536 0.8600
0.8600 0.8746 0.6272 0.6272 0.6505 0.5666 0.5666 0.5730 0.5730 0.2877
0.2877 0.3821 0.3821 0.3648 0.3648 0.3746 0.2292 0.2292 0.2891 0.2891
0.0509 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.17256718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.24234119
PAW double counting = 5563.23255326 -5600.67133185
entropy T*S EENTRO = 0.00580003
eigenvalues EBANDS = -976.14316293
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.45997605 eV
energy without entropy = -54.46577608 energy(sigma->0) = -54.46190940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2066815E-01 (-0.1712844E-03)
number of electron 63.0000012 magnetization 0.5229730 0.5399436 0.5518718
augmentation part 9.0948247 magnetization -0.0747312 -0.0625679 -0.0478140
Broyden mixing:
rms(total) = 0.77323E-01 rms(broyden)= 0.77322E-01
rms(prec ) = 0.10864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
8.0076 3.2893 3.2893 2.2298 1.4189 1.4189 1.2064 1.2064 0.8593 0.8593
0.2536 0.8808 0.6113 0.6113 0.6466 0.6115 0.6115 0.2877 0.2877 0.5436
0.5436 0.0509 0.0001 0.3927 0.3927 0.3584 0.3584 0.3769 0.2292 0.2292
0.2870 0.2870 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.20638532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.25905792
PAW double counting = 5563.56301936 -5601.00414949
entropy T*S EENTRO = 0.00579979
eigenvalues EBANDS = -976.10304158
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.43930791 eV
energy without entropy = -54.44510769 energy(sigma->0) = -54.44124117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1802708E-01 (-0.1513035E-03)
number of electron 63.0000012 magnetization 0.5218097 0.5392792 0.5510203
augmentation part 9.0947469 magnetization -0.0757874 -0.0631909 -0.0486166
Broyden mixing:
rms(total) = 0.76044E-01 rms(broyden)= 0.76044E-01
rms(prec ) = 0.10671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
8.2129 3.4752 3.4752 2.2174 1.4172 1.4172 1.2476 1.2476 0.8382 0.8382
0.2536 0.8742 0.5992 0.5992 0.6549 0.6549 0.6470 0.5460 0.5460 0.2877
0.2877 0.4930 0.4930 0.0509 0.0001 0.3637 0.3637 0.3662 0.3662 0.3709
0.2292 0.2292 0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.15733080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.24532945
PAW double counting = 5563.11535343 -5600.55340676
entropy T*S EENTRO = 0.00580008
eigenvalues EBANDS = -976.15947180
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.45733499 eV
energy without entropy = -54.46313506 energy(sigma->0) = -54.45926835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.519 0.000 2.327
2 0.832 1.626 0.000 2.458
3 0.808 1.533 0.000 2.341
4 1.782 4.352 0.000 6.134
5 1.787 4.377 0.000 6.164
6 1.786 4.361 0.000 6.147
7 1.787 4.377 0.000 6.164
8 1.787 4.385 0.000 6.172
9 1.787 4.369 0.000 6.156
10 1.787 4.378 0.000 6.165
11 0.343 0.008 0.000 0.350
12 0.382 0.003 0.000 0.385
--------------------------------------------------
tot 15.677 35.287 0.000 50.964
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.023 -0.147 0.000 -0.170
3 0.001 0.001 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.002
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.186 0.003 0.000 0.189
12 0.221 0.002 0.000 0.223
--------------------------------------------------
tot 0.385 -0.197 0.000 0.187
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.024 -0.154 0.000 -0.177
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.196 0.004 0.000 0.199
12 0.221 0.002 0.000 0.223
--------------------------------------------------
tot 0.394 -0.206 0.000 0.188
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.023 -0.153 0.000 -0.176
3 0.001 0.000 0.000 0.001
4 -0.000 -0.029 0.000 -0.029
5 -0.000 -0.002 0.000 -0.002
6 -0.000 -0.012 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.197 0.004 0.000 0.200
12 0.219 0.002 0.000 0.221
--------------------------------------------------
tot 0.393 -0.205 0.000 0.188
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3088765E-01 (-0.2084665E-03)
number of electron 63.0000012 magnetization 0.5218878 0.5393078 0.5510561
augmentation part 9.0948555 magnetization -0.0755603 -0.0635204 -0.0486478
Broyden mixing:
rms(total) = 0.77151E-01 rms(broyden)= 0.77151E-01
rms(prec ) = 0.10832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
8.3322 3.5553 3.5553 2.2093 1.4123 1.4123 1.2628 1.2628 0.7799 0.7799
0.2536 0.8639 0.7590 0.7590 0.6123 0.6123 0.6487 0.6487 0.6480 0.2877
0.2877 0.5213 0.5213 0.0509 0.0001 0.3877 0.3877 0.3659 0.3659 0.3790
0.2292 0.2292 0.2961 0.2961 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.19559336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.26834095
PAW double counting = 5563.43882594 -5600.87849075
entropy T*S EENTRO = 0.00579977
eigenvalues EBANDS = -976.11172130
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42644733 eV
energy without entropy = -54.43224710 energy(sigma->0) = -54.42838059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2119865E-02 (-0.1251894E-04)
number of electron 63.0000012 magnetization 0.5222930 0.5389450 0.5514160
augmentation part 9.0949095 magnetization -0.0751753 -0.0639114 -0.0482995
Broyden mixing:
rms(total) = 0.76945E-01 rms(broyden)= 0.76945E-01
rms(prec ) = 0.10799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
8.3387 3.5916 3.5916 2.1971 1.3816 1.3816 1.2903 1.2903 0.8831 0.8831
0.2536 0.8591 0.7649 0.7649 0.6153 0.6153 0.6844 0.6844 0.6481 0.2877
0.2877 0.5202 0.5202 0.0509 0.0001 0.4089 0.4089 0.3580 0.3580 0.3807
0.2292 0.2292 0.3317 0.3317 0.2881 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.19146853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.26549751
PAW double counting = 5563.42077320 -5600.86037861
entropy T*S EENTRO = 0.00579976
eigenvalues EBANDS = -976.11518196
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42856720 eV
energy without entropy = -54.43436696 energy(sigma->0) = -54.43050045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2044758E-01 (-0.6227166E-04)
number of electron 63.0000012 magnetization 0.5221201 0.5390540 0.5511854
augmentation part 9.0949433 magnetization -0.0758314 -0.0637011 -0.0483627
Broyden mixing:
rms(total) = 0.77238E-01 rms(broyden)= 0.77238E-01
rms(prec ) = 0.10810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
8.3393 3.5874 3.5874 2.1957 1.3807 1.3807 1.2901 1.2901 0.8894 0.8894
0.2536 0.8605 0.7721 0.7721 0.6106 0.6106 0.6865 0.6865 0.6475 0.2877
0.2877 0.5175 0.5175 0.0509 0.0001 0.4126 0.4126 0.3800 0.3522 0.3522
0.3318 0.3318 0.2292 0.2292 0.2879 0.2879 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.14108106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.27973582
PAW double counting = 5562.96413831 -5600.40149894
entropy T*S EENTRO = 0.00579972
eigenvalues EBANDS = -976.16160489
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.40811962 eV
energy without entropy = -54.41391934 energy(sigma->0) = -54.41005286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2762286E-01 (-0.5811639E-04)
number of electron 63.0000012 magnetization 0.5247225 0.5420647 0.5519014
augmentation part 9.0948998 magnetization -0.0729559 -0.0610337 -0.0474439
Broyden mixing:
rms(total) = 0.76712E-01 rms(broyden)= 0.76712E-01
rms(prec ) = 0.10753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
8.3638 3.5854 3.5854 2.1953 1.3837 1.3837 1.2894 1.2894 0.9708 0.9708
0.2536 0.8644 0.7799 0.7799 0.5593 0.5593 0.6789 0.6789 0.6467 0.5826
0.5826 0.2877 0.2877 0.5189 0.5189 0.0509 0.0001 0.3991 0.3991 0.3637
0.3637 0.3815 0.2292 0.2292 0.3337 0.3337 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.14931440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.25847918
PAW double counting = 5563.29338917 -5600.73465874
entropy T*S EENTRO = 0.00579983
eigenvalues EBANDS = -976.15582893
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.43574247 eV
energy without entropy = -54.44154231 energy(sigma->0) = -54.43767575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2003483E+00 (-0.1425526E-02)
number of electron 63.0000012 magnetization 0.5357084 0.5505091 0.5568894
augmentation part 9.0942586 magnetization -0.0617022 -0.0523948 -0.0420623
Broyden mixing:
rms(total) = 0.71573E-01 rms(broyden)= 0.71573E-01
rms(prec ) = 0.10113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
8.1259 3.5001 3.5001 1.8671 2.1996 1.3778 1.3778 1.2313 1.2313 1.2927
1.2927 0.2536 0.8180 0.8180 0.8623 0.6433 0.6433 0.7029 0.7029 0.6499
0.2877 0.2877 0.5502 0.5502 0.5073 0.5073 0.0509 0.0001 0.3852 0.3852
0.3755 0.3755 0.3895 0.2292 0.2292 0.3440 0.3228 0.2891 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5965.08793068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.09434600
PAW double counting = 5564.15018658 -5601.59651900
entropy T*S EENTRO = 0.00580079
eigenvalues EBANDS = -976.24836589
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.63609078 eV
energy without entropy = -54.64189157 energy(sigma->0) = -54.63802438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.520 0.000 2.328
2 0.833 1.630 0.000 2.463
3 0.808 1.533 0.000 2.342
4 1.782 4.353 0.000 6.136
5 1.787 4.376 0.000 6.163
6 1.786 4.361 0.000 6.147
7 1.787 4.376 0.000 6.163
8 1.787 4.382 0.000 6.170
9 1.787 4.370 0.000 6.157
10 1.787 4.376 0.000 6.163
11 0.338 0.008 0.000 0.346
12 0.379 0.003 0.000 0.382
--------------------------------------------------
tot 15.671 35.288 0.000 50.959
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.021 -0.140 0.000 -0.161
3 0.001 0.000 0.000 0.001
4 -0.000 -0.027 0.000 -0.027
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.010 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.182 0.003 0.000 0.185
12 0.219 0.002 0.000 0.221
--------------------------------------------------
tot 0.380 -0.189 0.000 0.191
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.147 0.000 -0.169
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.011
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.191 0.003 0.000 0.194
12 0.221 0.002 0.000 0.222
--------------------------------------------------
tot 0.390 -0.198 0.000 0.192
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.022 -0.146 0.000 -0.168
3 0.001 0.000 0.000 0.001
4 -0.000 -0.028 0.000 -0.028
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.011 0.000 -0.012
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.011 0.000 -0.011
10 -0.000 -0.001 0.000 -0.001
11 0.191 0.003 0.000 0.195
12 0.218 0.002 0.000 0.219
--------------------------------------------------
tot 0.388 -0.197 0.000 0.191
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3737432E+00 (-0.7764719E-02)
number of electron 63.0000013 magnetization 0.5433733 0.5559829 0.5606094
augmentation part 9.0929590 magnetization -0.0528445 -0.0474485 -0.0363380
Broyden mixing:
rms(total) = 0.57717E-01 rms(broyden)= 0.57713E-01
rms(prec ) = 0.81995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
6.8047 4.7766 3.2870 3.2870 2.2162 1.4457 1.4457 1.3777 1.3777 1.2985
1.2985 0.8957 0.8957 0.2536 0.8643 0.6558 0.6558 0.6709 0.6709 0.2877
0.2877 0.6504 0.5991 0.5991 0.5565 0.5565 0.0509 0.0001 0.3962 0.3962
0.3709 0.3709 0.2292 0.2292 0.3924 0.3572 0.3572 0.2894 0.2894 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.74196920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78491629
PAW double counting = 5563.49268560 -5600.94047616
entropy T*S EENTRO = 0.00581090
eigenvalues EBANDS = -976.65719282
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.00983397 eV
energy without entropy = -55.01564487 energy(sigma->0) = -55.01177094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2021060E+00 (-0.3816386E-02)
number of electron 63.0000013 magnetization 0.5482570 0.5590887 0.5634612
augmentation part 9.0921478 magnetization -0.0473250 -0.0426616 -0.0335013
Broyden mixing:
rms(total) = 0.49688E-01 rms(broyden)= 0.49684E-01
rms(prec ) = 0.70580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
7.1035 7.1035 3.0697 3.0697 2.2307 1.5564 1.5564 1.3754 1.3754 1.3275
1.3275 1.0099 1.0099 0.2536 0.8623 0.6600 0.6600 0.7086 0.7086 0.2877
0.2877 0.6317 0.6317 0.6478 0.5472 0.5472 0.0509 0.0001 0.3967 0.3967
0.3718 0.3718 0.4169 0.4169 0.2292 0.2292 0.3820 0.2888 0.2888 0.3130
0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.47626055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62571158
PAW double counting = 5560.90857024 -5598.36154760
entropy T*S EENTRO = 0.00583564
eigenvalues EBANDS = -976.96064073
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.21194000 eV
energy without entropy = -55.21777564 energy(sigma->0) = -55.21388521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.9238384E-01 (-0.1934268E-02)
number of electron 63.0000013 magnetization 0.5556018 0.5640253 0.5676723
augmentation part 9.0916467 magnetization -0.0402211 -0.0372723 -0.0281848
Broyden mixing:
rms(total) = 0.46047E-01 rms(broyden)= 0.46044E-01
rms(prec ) = 0.65275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
8.5984 8.5984 2.8580 2.8580 2.2483 1.6752 1.6752 1.3825 1.3825 1.3713
1.3713 1.0966 1.0966 0.2536 0.8663 0.7437 0.7437 0.6570 0.6570 0.2877
0.2877 0.6395 0.6395 0.6533 0.5508 0.5508 0.0509 0.0001 0.4934 0.4934
0.3926 0.3926 0.3725 0.3725 0.3892 0.2292 0.2292 0.3643 0.3177 0.2898
0.2898 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5964.29025662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55989999
PAW double counting = 5558.65054144 -5596.10412627
entropy T*S EENTRO = 0.00587618
eigenvalues EBANDS = -977.17264998
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.30432384 eV
energy without entropy = -55.31020002 energy(sigma->0) = -55.30628257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6930547E-01 (-0.1999791E-02)
number of electron 63.0000013 magnetization 0.5637032 0.5700107 0.5723782
augmentation part 9.0912794 magnetization -0.0319971 -0.0295940 -0.0241791
Broyden mixing:
rms(total) = 0.41052E-01 rms(broyden)= 0.41048E-01
rms(prec ) = 0.57409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
9.7269 9.7269 2.7232 2.7232 2.2854 1.7300 1.7300 1.5201 1.5201 1.3605
1.3605 1.1095 1.1095 0.2536 0.8734 0.7842 0.7842 0.6549 0.6549 0.2877
0.2877 0.6658 0.6658 0.6453 0.5508 0.5508 0.5751 0.5751 0.0509 0.0001
0.3945 0.3945 0.3720 0.3720 0.4123 0.2292 0.2292 0.3724 0.3621 0.3142
0.2900 0.2900 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.99845325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51011430
PAW double counting = 5555.23093117 -5592.68157281
entropy T*S EENTRO = 0.00596060
eigenvalues EBANDS = -977.48700074
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.37362931 eV
energy without entropy = -55.37958991 energy(sigma->0) = -55.37561618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5751105E-01 (-0.2339490E-02)
number of electron 63.0000013 magnetization 0.5703198 0.5749160 0.5765046
augmentation part 9.0909452 magnetization -0.0253335 -0.0244021 -0.0196327
Broyden mixing:
rms(total) = 0.36712E-01 rms(broyden)= 0.36707E-01
rms(prec ) = 0.49987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
10.5445 10.5445 2.6867 2.6867 2.2914 1.7453 1.7453 1.6539 1.6539 1.3488
1.3488 1.1554 1.1554 0.2536 0.8419 0.8419 0.8745 0.6554 0.6554 0.7157
0.7157 0.2877 0.2877 0.6399 0.5484 0.5484 0.5932 0.5932 0.0509 0.0001
0.3955 0.3955 0.3719 0.3719 0.4104 0.4104 0.2292 0.2292 0.3666 0.3523
0.3176 0.2899 0.2899 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.67150195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47005056
PAW double counting = 5551.80981910 -5589.25707152
entropy T*S EENTRO = 0.00610068
eigenvalues EBANDS = -977.83492865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.43114036 eV
energy without entropy = -55.43724105 energy(sigma->0) = -55.43317392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.520 0.000 2.329
2 0.835 1.635 0.000 2.469
3 0.809 1.534 0.000 2.342
4 1.783 4.355 0.000 6.138
5 1.787 4.375 0.000 6.162
6 1.786 4.361 0.000 6.147
7 1.787 4.375 0.000 6.162
8 1.787 4.380 0.000 6.167
9 1.787 4.370 0.000 6.157
10 1.787 4.374 0.000 6.162
11 0.328 0.009 0.000 0.338
12 0.374 0.003 0.000 0.377
--------------------------------------------------
tot 15.658 35.292 0.000 50.950
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.018 -0.125 0.000 -0.143
3 0.001 0.000 0.000 0.001
4 -0.000 -0.025 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.176 0.002 0.000 0.178
12 0.215 0.002 0.000 0.217
--------------------------------------------------
tot 0.372 -0.170 0.000 0.203
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.019 -0.127 0.000 -0.146
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.010
10 -0.000 -0.001 0.000 -0.001
11 0.178 0.002 0.000 0.181
12 0.216 0.002 0.000 0.218
--------------------------------------------------
tot 0.376 -0.173 0.000 0.203
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.000 0.001
2 -0.019 -0.127 0.000 -0.145
3 0.001 0.000 0.000 0.001
4 -0.000 -0.026 0.000 -0.026
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.178 0.002 0.000 0.180
12 0.215 0.002 0.000 0.217
--------------------------------------------------
tot 0.374 -0.172 0.000 0.202
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6665500E-01 (-0.2945345E-02)
number of electron 63.0000013 magnetization 0.5773803 0.5798842 0.5812097
augmentation part 9.0903413 magnetization -0.0190085 -0.0192054 -0.0149299
Broyden mixing:
rms(total) = 0.34817E-01 rms(broyden)= 0.34812E-01
rms(prec ) = 0.45949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
9.8902 9.8902 2.8063 2.8063 1.7513 1.7513 1.6939 1.6939 1.3284 1.3284
0.9692 0.9692 0.3077 0.6402 0.6402 0.6930 0.6930 0.0777 0.2400 0.2400
0.0001 0.6436 0.6436 0.5380 0.5380 0.4568 0.4568 0.2313 0.2313 0.3527
0.3527 0.4030 0.4030 0.3847 0.2644 0.2851 0.2851 0.3121 0.3561 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.37554833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42674629
PAW double counting = 5548.77530545 -5586.22007766
entropy T*S EENTRO = 0.00638343
eigenvalues EBANDS = -978.15699596
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.49779536 eV
energy without entropy = -55.50417879 energy(sigma->0) = -55.49992317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6234022E-01 (-0.2445225E-02)
number of electron 63.0000013 magnetization 0.5768153 0.5794851 0.5805538
augmentation part 9.0894320 magnetization -0.0204806 -0.0197945 -0.0169778
Broyden mixing:
rms(total) = 0.33860E-01 rms(broyden)= 0.33854E-01
rms(prec ) = 0.42735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
9.9032 9.9032 2.8157 2.8157 1.7546 1.7546 1.6985 1.6985 1.2791 1.2791
0.9716 0.9716 0.3887 0.3887 0.2197 0.6461 0.6461 0.6998 0.6998 0.6516
0.6516 0.0001 0.0328 0.5342 0.5342 0.4596 0.4596 0.4120 0.4120 0.2542
0.2542 0.3379 0.3379 0.2121 0.3805 0.3591 0.3334 0.3137 0.2840 0.2705
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.17036524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.38713011
PAW double counting = 5545.93251517 -5583.37555187
entropy T*S EENTRO = 0.00682044
eigenvalues EBANDS = -978.38707561
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.56013558 eV
energy without entropy = -55.56695602 energy(sigma->0) = -55.56240906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.9244619E-02 (-0.3766037E-03)
number of electron 63.0000013 magnetization 0.5778442 0.5799771 0.5812286
augmentation part 9.0896790 magnetization -0.0189849 -0.0190553 -0.0161529
Broyden mixing:
rms(total) = 0.33593E-01 rms(broyden)= 0.33593E-01
rms(prec ) = 0.42380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
9.9922 9.9922 2.8903 2.8903 1.7620 1.7620 1.7688 1.7688 1.2791 1.2791
0.5784 0.5784 0.9599 0.9599 0.1142 0.6293 0.6293 0.7045 0.7045 0.7031
0.0001 0.6204 0.5475 0.5475 0.2452 0.2452 0.5166 0.5166 0.1917 0.1917
0.3749 0.3749 0.3632 0.3632 0.4048 0.3596 0.3596 0.2570 0.2570 0.2805
0.3114 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.19366561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.39218812
PAW double counting = 5546.11913357 -5583.56358795
entropy T*S EENTRO = 0.00671621
eigenvalues EBANDS = -978.35806672
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.55089096 eV
energy without entropy = -55.55760717 energy(sigma->0) = -55.55312970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6502670E-01 (-0.3192143E-02)
number of electron 63.0000013 magnetization 0.5827828 0.5831207 0.5845534
augmentation part 9.0904418 magnetization -0.0136836 -0.0150994 -0.0125351
Broyden mixing:
rms(total) = 0.32476E-01 rms(broyden)= 0.32475E-01
rms(prec ) = 0.40017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
10.3028 10.3028 2.9989 2.9989 1.7745 1.7745 1.1968 1.8782 1.8782 1.3737
1.3737 0.3754 0.9591 0.9591 0.0890 0.7276 0.7276 0.6264 0.6264 0.0001
0.2366 0.2366 0.6520 0.6520 0.5565 0.5565 0.5576 0.5576 0.2209 0.2209
0.3933 0.3933 0.3429 0.3429 0.4086 0.2675 0.2780 0.2871 0.3089 0.3659
0.3659 0.3433 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5963.17067954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43548320
PAW double counting = 5544.98182841 -5582.42550789
entropy T*S EENTRO = 0.00646589
eigenvalues EBANDS = -978.35984575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.48586426 eV
energy without entropy = -55.49233014 energy(sigma->0) = -55.48801955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.5876557E-02 (-0.2823077E-02)
number of electron 63.0000013 magnetization 0.5882076 0.5873076 0.5877497
augmentation part 9.0908126 magnetization -0.0085772 -0.0104288 -0.0098875
Broyden mixing:
rms(total) = 0.32051E-01 rms(broyden)= 0.32051E-01
rms(prec ) = 0.37809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
10.4067 10.4067 3.1082 3.1082 1.4259 1.7567 1.7567 1.9399 1.9399 1.3974
1.3974 0.3837 0.9647 0.9647 0.0984 0.7623 0.7623 0.6556 0.6556 0.0001
0.6278 0.6278 0.6054 0.6054 0.2454 0.2454 0.4803 0.4803 0.4954 0.4954
0.4222 0.4222 0.3443 0.3443 0.2012 0.2012 0.3771 0.3771 0.3421 0.3123
0.2975 0.2736 0.2736 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5962.99681303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44708212
PAW double counting = 5542.01512749 -5579.46017180
entropy T*S EENTRO = 0.00649331
eigenvalues EBANDS = -978.53809721
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.47998770 eV
energy without entropy = -55.48648101 energy(sigma->0) = -55.48215214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.808 1.521 0.000 2.329
2 0.836 1.640 0.000 2.475
3 0.808 1.534 0.000 2.342
4 1.783 4.356 0.000 6.139
5 1.787 4.375 0.000 6.162
6 1.786 4.361 0.000 6.148
7 1.787 4.375 0.000 6.162
8 1.787 4.380 0.000 6.167
9 1.787 4.369 0.000 6.157
10 1.787 4.374 0.000 6.161
11 0.325 0.010 0.000 0.335
12 0.372 0.003 0.000 0.375
--------------------------------------------------
tot 15.653 35.298 0.000 50.951
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.018 -0.121 0.000 -0.139
3 0.001 0.000 0.000 0.001
4 -0.000 -0.025 0.000 -0.025
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.002 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.174 0.002 0.000 0.176
12 0.214 0.002 0.000 0.216
--------------------------------------------------
tot 0.371 -0.166 0.000 0.205
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.018 -0.121 0.000 -0.138
3 0.001 0.000 0.000 0.001
4 -0.000 -0.024 0.000 -0.025
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.010 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 -0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.173 0.002 0.000 0.175
12 0.214 0.002 0.000 0.216
--------------------------------------------------
tot 0.371 -0.165 0.000 0.206
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.001 0.000 0.000 0.001
2 -0.018 -0.120 0.000 -0.138
3 0.001 0.000 0.000 0.001
4 -0.000 -0.024 0.000 -0.025
5 -0.000 -0.001 0.000 -0.001
6 -0.000 -0.009 0.000 -0.010
7 -0.000 -0.003 0.000 -0.003
8 0.000 -0.001 0.000 -0.001
9 -0.000 -0.009 0.000 -0.009
10 -0.000 -0.001 0.000 -0.001
11 0.172 0.002 0.000 0.174
12 0.215 0.002 0.000 0.217
--------------------------------------------------
tot 0.370 -0.164 0.000 0.206
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7328106E-01 (-0.3042253E-02)
number of electron 63.0000013 magnetization 0.5918597 0.5905341 0.5900013
augmentation part 9.0905924 magnetization -0.0061194 -0.0079094 -0.0087546
Broyden mixing:
rms(total) = 0.31745E-01 rms(broyden)= 0.31743E-01
rms(prec ) = 0.36084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
13.9432 2.1120 2.6444 2.6444 1.6398 1.6398 1.7870 1.7870 1.5115 0.9657
0.9657 0.8943 0.8943 0.7250 0.7250 0.6197 0.6197 0.6664 0.6664 0.4670
0.4670 0.0247 0.0001 0.5035 0.5035 0.1619 0.3441 0.3441 0.3822 0.3822
0.4244 0.3722 0.2388 0.3542 0.2669 0.2669 0.2825 0.3095 0.3095 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5962.79603661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.40344110
PAW double counting = 5539.90145295 -5577.34876768
entropy T*S EENTRO = 0.00690974
eigenvalues EBANDS = -978.76665968
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.55326876 eV
energy without entropy = -55.56017851 energy(sigma->0) = -55.55557201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4531079E-01 (-0.2405579E-02)
number of electron 63.0000013 magnetization 0.5914769 0.5907828 0.5899889
augmentation part 9.0903397 magnetization -0.0064908 -0.0095206 -0.0100584
Broyden mixing:
rms(total) = 0.31455E-01 rms(broyden)= 0.31452E-01
rms(prec ) = 0.34973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
13.6268 2.7489 2.7489 2.0268 1.7087 1.7087 1.7863 1.7863 1.3815 0.9985
0.9985 1.0032 0.9055 0.9055 0.6515 0.6515 0.0454 0.0001 0.6517 0.6517
0.6076 0.5087 0.5087 0.5461 0.5461 0.1509 0.1509 0.3431 0.3431 0.4452
0.4452 0.2404 0.3655 0.3655 0.2615 0.2701 0.2892 0.2892 0.3321 0.3321
0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.72642198
-Hartree energ DENC = -5962.69005413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.37527081
PAW double counting = 5539.08105354 -5576.52735898
entropy T*S EENTRO = 0.00729248
eigenvalues EBANDS = -978.89117469
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.59857956 eV
energy without entropy = -55.60587203 energy(sigma->0) = -55.60101038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------