vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.01.04 17:58:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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)
ISPIN = 2
MAGMOM = 0 0.005 0.008 0.006 1.297 22*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.381 0.478 0.506- 6 1.50 4 1.64 3 1.64 2 1.65
2 0.389 0.546 0.387- 22 1.43 1 1.65
3 0.393 0.559 0.616- 24 1.43 1 1.64
4 0.471 0.391 0.518- 26 1.43 1 1.64
5 0.727 0.637 0.419-
6 0.286 0.421 0.509- 1 1.50
7 0.311 0.493 0.250- 22 1.10
8 0.244 0.571 0.350- 22 1.11
9 0.279 0.684 0.180- 23 1.10
10 0.404 0.664 0.200- 23 1.10
11 0.337 0.743 0.298- 23 1.10
12 0.331 0.712 0.580- 24 1.11
13 0.253 0.613 0.643- 24 1.11
14 0.301 0.760 0.779- 25 1.10
15 0.424 0.725 0.758- 25 1.10
16 0.346 0.627 0.821- 25 1.10
17 0.472 0.244 0.427- 26 1.11
18 0.495 0.366 0.348- 26 1.10
19 0.650 0.265 0.378- 27 1.14
20 0.637 0.289 0.529- 27 1.14
21 0.655 0.420 0.437- 27 1.27
22 0.314 0.565 0.308- 7 1.10 8 1.11 2 1.43 23 1.52
23 0.335 0.670 0.243- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.327 0.646 0.643- 12 1.11 13 1.11 3 1.43 25 1.52
25 0.351 0.692 0.757- 16 1.10 15 1.10 14 1.10 24 1.52
26 0.509 0.326 0.429- 18 1.10 17 1.11 4 1.43 27 1.55
27 0.619 0.324 0.443- 19 1.14 20 1.14 21 1.27 26 1.55
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 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 : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.380788860 0.477933710 0.505945860
0.389066010 0.545829320 0.387111120
0.392815350 0.558925370 0.615624170
0.470545100 0.391346110 0.517598090
0.726770520 0.637308490 0.418822900
0.285702640 0.421276250 0.509117130
0.310568920 0.492550680 0.250351660
0.244476950 0.570547660 0.350082500
0.278919500 0.684470550 0.179790010
0.404048790 0.664064550 0.199671430
0.337309200 0.743008960 0.298390700
0.330607340 0.712153040 0.579641910
0.252738820 0.612559170 0.642707620
0.301315230 0.759728320 0.779254190
0.424045340 0.725380750 0.758105090
0.345747330 0.626748270 0.821318970
0.472197250 0.244117450 0.427376880
0.495047920 0.366181280 0.347531590
0.650382780 0.264726920 0.378208920
0.637377150 0.288928180 0.528971270
0.655034970 0.420367100 0.436695850
0.314286610 0.564507680 0.307517170
0.334899520 0.670339230 0.242641440
0.326588590 0.645658530 0.643239080
0.350901940 0.692036670 0.757347950
0.508836280 0.326302350 0.428560340
0.618997420 0.323547410 0.443057540
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.071428571 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.071428571 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 252000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 70 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 140 NGYF= 120 NGZF= 120
support grid NGXF= 140 NGYF= 120 NGZF= 120
ions per type = 1 4 16 6
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F 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. 22.83 19.57 19.57*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 -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= -0.448E-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 = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.67 503.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.528950 0.999570 3.806742 0.279788
Thomas-Fermi vector in A = 1.550819
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 = 0 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
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 17
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 : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.38078886 0.47793371 0.50594586
0.38906601 0.54582932 0.38711112
0.39281535 0.55892537 0.61562417
0.47054510 0.39134611 0.51759809
0.72677052 0.63730849 0.41882290
0.28570264 0.42127625 0.50911713
0.31056892 0.49255068 0.25035166
0.24447695 0.57054766 0.35008250
0.27891950 0.68447055 0.17979001
0.40404879 0.66406455 0.19967143
0.33730920 0.74300896 0.29839070
0.33060734 0.71215304 0.57964191
0.25273882 0.61255917 0.64270762
0.30131523 0.75972832 0.77925419
0.42404534 0.72538075 0.75810509
0.34574733 0.62674827 0.82131897
0.47219725 0.24411745 0.42737688
0.49504792 0.36618128 0.34753159
0.65038278 0.26472692 0.37820892
0.63737715 0.28892818 0.52897127
0.65503497 0.42036710 0.43669585
0.31428661 0.56450768 0.30751717
0.33489952 0.67033923 0.24264144
0.32658859 0.64565853 0.64323908
0.35090194 0.69203667 0.75734795
0.50883628 0.32630235 0.42856034
0.61899742 0.32354741 0.44305754
position of ions in cartesian coordinates (Angst):
5.33104404 5.73520452 6.07135032
5.44692414 6.54995184 4.64533344
5.49941490 6.70710444 7.38749004
6.58763140 4.69615332 6.21117708
10.17478728 7.64770188 5.02587480
3.99983696 5.05531500 6.10940556
4.34796488 5.91060816 3.00421992
3.42267730 6.84657192 4.20099000
3.90487300 8.21364660 2.15748012
5.65668306 7.96877460 2.39605716
4.72232880 8.91610752 3.58068840
4.62850276 8.54583648 6.95570292
3.53834348 7.35071004 7.71249144
4.21841322 9.11673984 9.35105028
5.93663476 8.70456900 9.09726108
4.84046262 7.52097924 9.85582764
6.61076150 2.92940940 5.12852256
6.93067088 4.39417536 4.17037908
9.10535892 3.17672304 4.53850704
8.92328010 3.46713816 6.34765524
9.17048958 5.04440520 5.24035020
4.40001254 6.77409216 3.69020604
4.68859328 8.04407076 2.91169728
4.57224026 7.74790236 7.71886896
4.91262716 8.30444004 9.08817540
7.12370792 3.91562820 5.14272408
8.66596388 3.88256892 5.31669048
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36605
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 36632
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 36632
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 36600
maximum and minimum number of plane-waves per node : 36632 36600
maximum number of plane-waves: 36632
maximum index in each direction:
IXMAX= 22 IYMAX= 19 IZMAX= 19
IXMIN= -22 IYMIN= -20 IZMIN= -20
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 222760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2270. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 39 NGZ = 39
(NGX =140 NGY =120 NGZ =120)
gives a total of 68445 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3160000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1344 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) : 0.4704673E+03 (-0.1853793E+04)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -4960.65541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05496253
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01053681
eigenvalues EBANDS = -464.93475946
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.46726939 eV
energy without entropy = 470.47780620 energy(sigma->0) = 470.47078166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) :-0.4698442E+03 (-0.4464986E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -4960.65541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05496253
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00578225
eigenvalues EBANDS = -934.78370710
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.62307631 eV
energy without entropy = 0.62885856 energy(sigma->0) = 0.62500373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.1481604E+03 (-0.1472576E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -4960.65541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05496253
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02918584
eigenvalues EBANDS = -1082.92071242
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.53733260 eV
energy without entropy = -147.50814676 energy(sigma->0) = -147.52760398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9178510E+01 (-0.9123830E+01)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -4960.65541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05496253
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05617831
eigenvalues EBANDS = -1092.07222946
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.71584211 eV
energy without entropy = -156.65966380 energy(sigma->0) = -156.69711601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.2348228E+00 (-0.2345557E+00)
number of electron 68.0000096 magnetization 1.4994779
augmentation part 3.6324846 magnetization -0.0742663
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22137E+01
rms(prec ) = 0.25722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -4960.65541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.05496253
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05599922
eigenvalues EBANDS = -1092.30723134
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.95066490 eV
energy without entropy = -156.89466568 energy(sigma->0) = -156.93199849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) : 0.1263198E+02 (-0.2773674E+01)
number of electron 68.0000064 magnetization 1.6667751
augmentation part 3.2670502 magnetization 0.1216738
Broyden mixing:
rms(total) = 0.12074E+01 rms(broyden)= 0.12039E+01
rms(prec ) = 0.13290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5091.54207859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.40260062
PAW double counting = 3310.99605947 -3305.49360347
entropy T*S EENTRO = -0.00311357
eigenvalues EBANDS = -955.84323884
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.31868564 eV
energy without entropy = -144.31557207 energy(sigma->0) = -144.31764778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.1367834E+01 (-0.5262267E+00)
number of electron 68.0000058 magnetization 1.7961745
augmentation part 3.1869676 magnetization 0.2266139
Broyden mixing:
rms(total) = 0.62516E+00 rms(broyden)= 0.62341E+00
rms(prec ) = 0.68740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
0.9153 1.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5153.72557230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.00860906
PAW double counting = 4525.48089143 -4520.30054793
entropy T*S EENTRO = 0.02405048
eigenvalues EBANDS = -895.60297105
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.95085155 eV
energy without entropy = -142.97490204 energy(sigma->0) = -142.95886838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) : 0.2047164E-01 (-0.1089633E+00)
number of electron 68.0000063 magnetization 1.8826512
augmentation part 3.1981380 magnetization 0.3165594
Broyden mixing:
rms(total) = 0.26530E+00 rms(broyden)= 0.26525E+00
rms(prec ) = 0.31141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.0955 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5182.54478357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.21362558
PAW double counting = 5218.81862179 -5213.62589436
entropy T*S EENTRO = 0.02203641
eigenvalues EBANDS = -867.97867451
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.93037991 eV
energy without entropy = -142.95241632 energy(sigma->0) = -142.93772538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.3356589E-01 (-0.3814625E-01)
number of electron 68.0000062 magnetization 1.9282067
augmentation part 3.1889938 magnetization 0.3618555
Broyden mixing:
rms(total) = 0.88692E-01 rms(broyden)= 0.88523E-01
rms(prec ) = 0.12602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.2276 1.2912 0.8177 0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5203.27975911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.32927556
PAW double counting = 5554.45671713 -5549.30497065
entropy T*S EENTRO = 0.01895586
eigenvalues EBANDS = -848.28172156
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89681402 eV
energy without entropy = -142.91576988 energy(sigma->0) = -142.90313264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.2519470E-02 (-0.6122948E-02)
number of electron 68.0000061 magnetization 1.9508421
augmentation part 3.1773356 magnetization 0.3865310
Broyden mixing:
rms(total) = 0.59662E-01 rms(broyden)= 0.59560E-01
rms(prec ) = 0.95812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.2362 1.5876 0.9010 0.9010 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5212.63223339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.63480010
PAW double counting = 5604.29555731 -5599.11837744
entropy T*S EENTRO = 0.04056105
eigenvalues EBANDS = -839.27929093
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89429455 eV
energy without entropy = -142.93485561 energy(sigma->0) = -142.90781490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.4396313E-02 (-0.1205658E-02)
number of electron 68.0000060 magnetization 1.9603378
augmentation part 3.1801919 magnetization 0.3936367
Broyden mixing:
rms(total) = 0.79956E-01 rms(broyden)= 0.79779E-01
rms(prec ) = 0.98918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.1157 1.7306 0.8798 0.8798 0.6829 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5217.32376743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.73757435
PAW double counting = 5595.77672482 -5590.58287622
entropy T*S EENTRO = 0.01699859
eigenvalues EBANDS = -834.67924109
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88989824 eV
energy without entropy = -142.90689683 energy(sigma->0) = -142.89556444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.2390149E-03 (-0.1587859E-02)
number of electron 68.0000061 magnetization 1.9897245
augmentation part 3.1821176 magnetization 0.4236157
Broyden mixing:
rms(total) = 0.31504E-01 rms(broyden)= 0.31323E-01
rms(prec ) = 0.58460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.0668 2.0668 1.0909 1.0909 0.7438 0.6861 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5218.95784371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.70261346
PAW double counting = 5571.45848388 -5566.26484983
entropy T*S EENTRO = 0.03212806
eigenvalues EBANDS = -833.02535786
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89013725 eV
energy without entropy = -142.92226532 energy(sigma->0) = -142.90084661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.5417319E-03 (-0.1568023E-02)
number of electron 68.0000061 magnetization 1.9898906
augmentation part 3.1845684 magnetization 0.4212929
Broyden mixing:
rms(total) = 0.67490E-01 rms(broyden)= 0.66972E-01
rms(prec ) = 0.78323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.0824 2.0824 1.1024 1.1024 0.7621 0.6748 0.3450 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5226.45338992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.85892057
PAW double counting = 5562.66043228 -5557.44888305
entropy T*S EENTRO = 0.01696447
eigenvalues EBANDS = -825.68941209
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89067899 eV
energy without entropy = -142.90764346 energy(sigma->0) = -142.89633381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.1771193E-02 (-0.8550495E-04)
number of electron 68.0000061 magnetization 1.9972977
augmentation part 3.1842631 magnetization 0.4285703
Broyden mixing:
rms(total) = 0.73236E-01 rms(broyden)= 0.73181E-01
rms(prec ) = 0.84653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.2775 2.2775 0.5664 1.1578 0.9641 0.9641 0.7810 0.6182 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5226.57774396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.86328315
PAW double counting = 5562.75635229 -5557.54566281
entropy T*S EENTRO = 0.01667651
eigenvalues EBANDS = -825.56650172
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88890779 eV
energy without entropy = -142.90558430 energy(sigma->0) = -142.89446663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.7631920E-02 (-0.5798210E-03)
number of electron 68.0000060 magnetization 1.9978166
augmentation part 3.1828432 magnetization 0.4283180
Broyden mixing:
rms(total) = 0.79211E-01 rms(broyden)= 0.78795E-01
rms(prec ) = 0.94914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
2.2704 2.2704 0.5732 1.1079 0.9830 0.9830 0.7934 0.6135 0.3050 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5229.15615027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.92616781
PAW double counting = 5552.49748588 -5547.29666402
entropy T*S EENTRO = 0.00882121
eigenvalues EBANDS = -823.02562522
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88127587 eV
energy without entropy = -142.89009708 energy(sigma->0) = -142.88421628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.6040738E-02 (-0.6033321E-03)
number of electron 68.0000061 magnetization 1.9980041
augmentation part 3.1803567 magnetization 0.4291834
Broyden mixing:
rms(total) = 0.47431E-01 rms(broyden)= 0.46808E-01
rms(prec ) = 0.56876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
2.2734 2.2734 0.5798 1.1185 0.9827 0.9827 0.7938 0.6110 0.3296 0.3296
0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5229.68097529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.92763414
PAW double counting = 5553.45212866 -5548.25208782
entropy T*S EENTRO = 0.01666069
eigenvalues EBANDS = -822.51536572
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88731661 eV
energy without entropy = -142.90397730 energy(sigma->0) = -142.89287017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2155223E-02 (-0.5848406E-04)
number of electron 68.0000061 magnetization 2.0006871
augmentation part 3.1803036 magnetization 0.4316883
Broyden mixing:
rms(total) = 0.53833E-01 rms(broyden)= 0.53678E-01
rms(prec ) = 0.63203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
2.2786 2.2786 1.1041 0.9838 0.9838 0.8049 0.6338 0.6338 0.6324 0.3422
0.5832 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5229.79244352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.92744353
PAW double counting = 5554.21148397 -5549.01063930
entropy T*S EENTRO = 0.01686402
eigenvalues EBANDS = -822.40686927
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88947184 eV
energy without entropy = -142.90633586 energy(sigma->0) = -142.89509318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.3445693E-02 (-0.4278034E-03)
number of electron 68.0000060 magnetization 2.0009129
augmentation part 3.1788080 magnetization 0.4324320
Broyden mixing:
rms(total) = 0.25470E-01 rms(broyden)= 0.24429E-01
rms(prec ) = 0.31948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
2.2825 2.2825 1.1151 0.9820 0.9820 0.8023 0.6347 0.6347 0.6330 0.5862
0.3426 0.3563 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5230.95330151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.95078743
PAW double counting = 5558.39191789 -5553.18855920
entropy T*S EENTRO = 0.02146378
eigenvalues EBANDS = -821.27302327
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88602614 eV
energy without entropy = -142.90748992 energy(sigma->0) = -142.89318074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.9970113E-02 (-0.4305024E-03)
number of electron 68.0000060 magnetization 2.0008566
augmentation part 3.1780946 magnetization 0.4326147
Broyden mixing:
rms(total) = 0.26013E-01 rms(broyden)= 0.25546E-01
rms(prec ) = 0.31363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.1464 2.3289 2.3289 0.5672 0.9957 0.9957 1.0532 1.0532 0.8201 0.8201
0.6386 0.5916 0.3450 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5231.93237412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.94471546
PAW double counting = 5559.24225231 -5554.03358216
entropy T*S EENTRO = 0.02567163
eigenvalues EBANDS = -820.30736812
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89599626 eV
energy without entropy = -142.92166788 energy(sigma->0) = -142.90455346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1980277E-02 (-0.3991282E-04)
number of electron 68.0000060 magnetization 2.0049554
augmentation part 3.1781600 magnetization 0.4366725
Broyden mixing:
rms(total) = 0.25565E-01 rms(broyden)= 0.25523E-01
rms(prec ) = 0.30930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
3.4296 2.3823 2.3823 1.4305 1.4305 0.5670 1.0068 1.0068 0.7698 0.7698
0.6804 0.6804 0.6129 0.3449 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5232.07921985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.94446959
PAW double counting = 5558.90669915 -5553.69814621
entropy T*S EENTRO = 0.02498797
eigenvalues EBANDS = -820.16145593
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89797653 eV
energy without entropy = -142.92296450 energy(sigma->0) = -142.90630586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1128339E-01 (-0.1566769E-02)
number of electron 68.0000061 magnetization 2.0083502
augmentation part 3.1764169 magnetization 0.4401264
Broyden mixing:
rms(total) = 0.33900E-01 rms(broyden)= 0.33381E-01
rms(prec ) = 0.40120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
4.4446 2.6181 2.6181 1.5125 1.5125 0.5669 0.3630 0.9825 0.9825 0.8519
0.8519 0.7178 0.7178 0.3449 0.6301 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5232.92289055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97461922
PAW double counting = 5559.69151094 -5554.48011574
entropy T*S EENTRO = 0.02946783
eigenvalues EBANDS = -819.34397359
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88669314 eV
energy without entropy = -142.91616098 energy(sigma->0) = -142.89651575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6579289E-03 (-0.9304375E-03)
number of electron 68.0000061 magnetization 2.0090102
augmentation part 3.1763715 magnetization 0.4405357
Broyden mixing:
rms(total) = 0.25521E-01 rms(broyden)= 0.24796E-01
rms(prec ) = 0.30046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
5.3641 2.9645 2.9645 1.8407 0.5669 1.1533 1.1533 1.1474 1.1474 0.7425
0.7425 0.7442 0.6439 0.6439 0.6279 0.3449 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5234.38261846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.99687947
PAW double counting = 5555.79998762 -5550.58716419
entropy T*S EENTRO = 0.02771593
eigenvalues EBANDS = -817.90684018
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88735107 eV
energy without entropy = -142.91506700 energy(sigma->0) = -142.89658971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2134466E-03 (-0.1548390E-02)
number of electron 68.0000062 magnetization 2.0081981
augmentation part 3.1780877 magnetization 0.4396011
Broyden mixing:
rms(total) = 0.16019E-01 rms(broyden)= 0.13896E-01
rms(prec ) = 0.17732E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
6.3535 3.7490 2.7590 1.9326 0.5669 0.3630 1.1749 1.1749 1.2406 1.2406
0.9005 0.9005 0.3449 0.7563 0.6944 0.6944 0.6266 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5235.66719782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.00617849
PAW double counting = 5551.28802923 -5546.07438732
entropy T*S EENTRO = 0.02279016
eigenvalues EBANDS = -816.62723911
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88713763 eV
energy without entropy = -142.90992778 energy(sigma->0) = -142.89473434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.2424638E-02 (-0.1960572E-02)
number of electron 68.0000063 magnetization 2.0061629
augmentation part 3.1784997 magnetization 0.4376786
Broyden mixing:
rms(total) = 0.18522E-01 rms(broyden)= 0.16139E-01
rms(prec ) = 0.19038E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
6.6758 3.6558 2.8517 1.8515 0.5669 1.3783 1.3783 1.1343 1.1343 0.3630
0.9295 0.9295 0.6954 0.6954 0.7269 0.6282 0.5630 0.3449 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5236.46909618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.01375865
PAW double counting = 5552.10742912 -5546.89248583
entropy T*S EENTRO = 0.02263402
eigenvalues EBANDS = -815.83649078
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88956226 eV
energy without entropy = -142.91219628 energy(sigma->0) = -142.89710694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.2825970E-02 (-0.2102911E-02)
number of electron 68.0000064 magnetization 2.0055932
augmentation part 3.1789839 magnetization 0.4367391
Broyden mixing:
rms(total) = 0.39004E-01 rms(broyden)= 0.37602E-01
rms(prec ) = 0.42953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
6.3576 3.7559 2.7459 1.8012 0.7509 0.5669 1.4506 1.4506 0.3630 1.1177
1.1177 0.9264 0.9264 0.3449 0.7057 0.7057 0.6997 0.6343 0.5731 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5236.95245101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.01649979
PAW double counting = 5551.90321716 -5546.68975200
entropy T*S EENTRO = 0.01821377
eigenvalues EBANDS = -815.35280469
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89238823 eV
energy without entropy = -142.91060201 energy(sigma->0) = -142.89845949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.5434300E-02 (-0.2211617E-03)
number of electron 68.0000064 magnetization 2.0055356
augmentation part 3.1786380 magnetization 0.4366974
Broyden mixing:
rms(total) = 0.36378E-01 rms(broyden)= 0.36115E-01
rms(prec ) = 0.40995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
6.5046 3.7585 2.7737 1.8486 1.4329 1.4329 0.5669 0.8056 0.8056 0.3630
1.1094 1.1094 0.9225 0.9225 0.3449 0.7165 0.7165 0.6584 0.6584 0.6016
0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5236.97008685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.01230959
PAW double counting = 5551.72820882 -5546.51511892
entropy T*S EENTRO = 0.01872977
eigenvalues EBANDS = -815.33655369
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89782253 eV
energy without entropy = -142.91655230 energy(sigma->0) = -142.90406579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1440210E-02 (-0.8425621E-05)
number of electron 68.0000064 magnetization 2.0023182
augmentation part 3.1787153 magnetization 0.4334263
Broyden mixing:
rms(total) = 0.37276E-01 rms(broyden)= 0.37258E-01
rms(prec ) = 0.42590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
6.8206 4.0333 2.7980 1.6122 1.6122 1.9669 0.5669 0.3630 1.4108 1.4108
1.1473 1.1473 0.9099 0.9099 0.3449 0.7333 0.7333 0.7706 0.6219 0.6219
0.6262 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5236.96630966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.01021323
PAW double counting = 5551.62210028 -5546.40908424
entropy T*S EENTRO = 0.01818408
eigenvalues EBANDS = -815.33905517
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89926274 eV
energy without entropy = -142.91744682 energy(sigma->0) = -142.90532410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.5110534E-02 (-0.3175262E-03)
number of electron 68.0000064 magnetization 1.9999782
augmentation part 3.1789947 magnetization 0.4315470
Broyden mixing:
rms(total) = 0.11513E-01 rms(broyden)= 0.11131E-01
rms(prec ) = 0.13052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
7.6582 4.4591 2.9587 2.0619 1.7224 1.7224 1.4887 1.4887 0.5669 1.1634
1.1634 0.3630 0.9154 0.9154 0.7532 0.7532 0.8209 0.3449 0.6529 0.6529
0.6252 0.5645 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5236.87004773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98352788
PAW double counting = 5554.90811511 -5549.69338117
entropy T*S EENTRO = 0.02252970
eigenvalues EBANDS = -815.41980581
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90437328 eV
energy without entropy = -142.92690298 energy(sigma->0) = -142.91188318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.1416818E-02 (-0.8502038E-03)
number of electron 68.0000065 magnetization 1.9999206
augmentation part 3.1788094 magnetization 0.4315161
Broyden mixing:
rms(total) = 0.12222E-01 rms(broyden)= 0.11082E-01
rms(prec ) = 0.11901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
6.4329 4.4207 2.0331 2.7936 2.0685 1.3746 1.3746 1.7258 0.5669 1.3527
1.1986 1.1986 0.3630 0.9030 0.9030 0.8772 0.7756 0.7756 0.3449 0.6514
0.6514 0.6249 0.6249 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.19128586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98069619
PAW double counting = 5556.82686792 -5551.61307248
entropy T*S EENTRO = 0.02384781
eigenvalues EBANDS = -815.09753241
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90579009 eV
energy without entropy = -142.92963790 energy(sigma->0) = -142.91373936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.2708010E-02 (-0.5563210E-04)
number of electron 68.0000065 magnetization 1.9995507
augmentation part 3.1787002 magnetization 0.4310870
Broyden mixing:
rms(total) = 0.10947E-01 rms(broyden)= 0.10779E-01
rms(prec ) = 0.11657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
6.1653 4.4736 2.9807 2.7759 2.2215 1.5079 1.5079 0.5669 0.3630 1.3917
1.3917 1.2267 1.2267 0.9783 0.9201 0.9201 0.7681 0.7681 0.3449 0.6454
0.6454 0.6105 0.6105 0.5608 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.20502809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97951869
PAW double counting = 5556.81484272 -5551.60105290
entropy T*S EENTRO = 0.02354859
eigenvalues EBANDS = -815.08501585
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90849811 eV
energy without entropy = -142.93204669 energy(sigma->0) = -142.91634764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.9743833E-03 (-0.2254541E-03)
number of electron 68.0000064 magnetization 1.9986926
augmentation part 3.1789359 magnetization 0.4301502
Broyden mixing:
rms(total) = 0.16188E-01 rms(broyden)= 0.15957E-01
rms(prec ) = 0.16927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
7.5333 5.0883 3.6281 3.1568 2.3611 0.5669 1.4585 1.4585 1.2912 1.2912
1.2436 1.2107 1.2107 0.3630 0.9054 0.9054 0.7537 0.7537 0.3449 0.6317
0.6317 0.6185 0.5732 0.5732 0.5423 0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.14090917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97389409
PAW double counting = 5557.19884860 -5551.98543491
entropy T*S EENTRO = 0.02340849
eigenvalues EBANDS = -815.14396833
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90947249 eV
energy without entropy = -142.93288098 energy(sigma->0) = -142.91727532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) : 0.5549004E-02 (-0.1542319E-02)
number of electron 68.0000066 magnetization 1.9985573
augmentation part 3.1786116 magnetization 0.4303860
Broyden mixing:
rms(total) = 0.20800E-01 rms(broyden)= 0.19872E-01
rms(prec ) = 0.22901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
7.4710 5.1009 3.6043 3.1181 2.3673 1.4639 1.4639 1.2914 1.2914 0.5669
1.2582 1.1949 1.1949 0.3630 0.9057 0.9057 0.7528 0.7528 0.3449 0.6291
0.6291 0.6185 0.5739 0.5739 0.5428 0.5428 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.27022743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98474220
PAW double counting = 5557.54942967 -5552.33655532
entropy T*S EENTRO = 0.02813079
eigenvalues EBANDS = -815.02413214
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90392349 eV
energy without entropy = -142.93205427 energy(sigma->0) = -142.91330041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.4332499E-02 (-0.7467514E-04)
number of electron 68.0000066 magnetization 1.9983932
augmentation part 3.1787601 magnetization 0.4300524
Broyden mixing:
rms(total) = 0.17136E-01 rms(broyden)= 0.17024E-01
rms(prec ) = 0.18992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
8.0665 5.1097 4.1364 3.2663 2.3623 1.6851 1.6851 0.5669 1.2381 1.2381
1.2763 1.2763 0.3630 1.1286 0.9003 0.9003 0.5683 0.5683 0.7686 0.7686
0.3449 0.6430 0.6430 0.6186 0.5923 0.5923 0.4525 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.27021106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98041988
PAW double counting = 5557.60908631 -5552.39612204
entropy T*S EENTRO = 0.02677188
eigenvalues EBANDS = -815.02288969
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90825598 eV
energy without entropy = -142.93502786 energy(sigma->0) = -142.91717994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.1112619E-02 (-0.3317494E-03)
number of electron 68.0000066 magnetization 1.9985313
augmentation part 3.1787824 magnetization 0.4301799
Broyden mixing:
rms(total) = 0.19168E-01 rms(broyden)= 0.18865E-01
rms(prec ) = 0.20844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
7.5969 5.5404 2.7590 2.7590 3.1702 2.3905 0.5669 1.6018 1.6018 0.3630
0.9834 0.9834 1.2759 1.1863 1.1863 0.7551 0.7551 0.8975 0.8975 0.7532
0.7532 0.3449 0.6576 0.6576 0.6194 0.6004 0.6004 0.4888 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.28252134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98157499
PAW double counting = 5558.31003818 -5553.09679801
entropy T*S EENTRO = 0.02704937
eigenvalues EBANDS = -815.01117529
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90714336 eV
energy without entropy = -142.93419274 energy(sigma->0) = -142.91615982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1356676E-02 (-0.1374800E-03)
number of electron 68.0000066 magnetization 1.9987710
augmentation part 3.1787227 magnetization 0.4304211
Broyden mixing:
rms(total) = 0.17100E-01 rms(broyden)= 0.17066E-01
rms(prec ) = 0.18980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
7.3232 5.7869 3.8642 3.8642 3.2725 2.3868 1.7367 1.7367 0.5669 0.3630
1.2506 1.2506 0.9688 0.9688 0.7939 0.7939 1.1121 0.8666 0.8666 0.8068
0.8068 0.3449 0.6600 0.6600 0.6295 0.6295 0.6207 0.5846 0.5329 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.31408870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98216589
PAW double counting = 5557.62394364 -5552.41091885
entropy T*S EENTRO = 0.02681895
eigenvalues EBANDS = -814.98110969
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90850004 eV
energy without entropy = -142.93531899 energy(sigma->0) = -142.91743969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4879455E-02 (-0.2684689E-02)
number of electron 68.0000065 magnetization 1.9991141
augmentation part 3.1783907 magnetization 0.4307559
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.10956E-01
rms(prec ) = 0.12328E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
7.2446 6.2353 4.4102 4.4102 3.3903 2.3954 1.8150 1.8150 0.5669 1.3905
1.3905 0.3630 0.8344 0.8344 1.0059 1.0059 1.0066 0.8994 0.8994 0.8145
0.8145 0.7027 0.7027 0.3449 0.6549 0.6549 0.6191 0.6084 0.6084 0.5166
0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34834864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98496183
PAW double counting = 5556.95022400 -5551.73736346
entropy T*S EENTRO = 0.02570298
eigenvalues EBANDS = -814.94348604
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90362059 eV
energy without entropy = -142.92932357 energy(sigma->0) = -142.91218825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) : 0.8723067E-02 (-0.7471993E-02)
number of electron 68.0000063 magnetization 1.9991618
augmentation part 3.1780164 magnetization 0.4310003
Broyden mixing:
rms(total) = 0.18010E-01 rms(broyden)= 0.94665E-02
rms(prec ) = 0.10431E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
7.3296 6.4702 4.1681 4.1681 3.7074 2.4954 2.0712 2.0712 0.5669 1.4158
1.4158 0.3630 0.8532 0.8532 1.0075 1.0075 0.9699 0.9699 0.9248 0.7803
0.7803 0.7456 0.7456 0.3449 0.6865 0.6865 0.6391 0.6391 0.6058 0.6058
0.5214 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.28120989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98561076
PAW double counting = 5557.80696184 -5552.59142427
entropy T*S EENTRO = 0.02544760
eigenvalues EBANDS = -815.00497230
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.89489752 eV
energy without entropy = -142.92034512 energy(sigma->0) = -142.90338005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.1780301E-01 (-0.5156920E-03)
number of electron 68.0000063 magnetization 1.9992063
augmentation part 3.1783470 magnetization 0.4306714
Broyden mixing:
rms(total) = 0.11558E-01 rms(broyden)= 0.11234E-01
rms(prec ) = 0.13005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
7.3145 6.9244 4.2427 4.2427 3.8283 2.4001 1.9775 1.9775 0.5669 0.3630
1.3530 1.3530 0.8545 0.8545 1.1162 1.1162 0.9426 0.9426 0.8967 0.8967
0.7953 0.7953 0.8510 0.3449 0.6477 0.6477 0.6304 0.6304 0.6139 0.6139
0.5816 0.4926 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.27509048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96992436
PAW double counting = 5558.15292170 -5552.93723723
entropy T*S EENTRO = 0.02152529
eigenvalues EBANDS = -815.00943290
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91270053 eV
energy without entropy = -142.93422581 energy(sigma->0) = -142.91987562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.1590679E-03 (-0.2617796E-03)
number of electron 68.0000063 magnetization 1.9993932
augmentation part 3.1781648 magnetization 0.4312068
Broyden mixing:
rms(total) = 0.68784E-02 rms(broyden)= 0.64450E-02
rms(prec ) = 0.68299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
7.3129 7.1442 4.2183 4.2183 4.0248 2.4532 2.0649 2.0649 0.5669 0.3630
1.3255 1.3255 1.1508 1.1508 0.9867 0.9867 0.8468 0.8468 0.9215 0.9215
0.7809 0.7809 0.7989 0.6437 0.6437 0.6341 0.6341 0.6156 0.6156 0.5839
0.3449 0.4780 0.4780 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.30733656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97334172
PAW double counting = 5556.49919605 -5551.28424506
entropy T*S EENTRO = 0.02450217
eigenvalues EBANDS = -814.98300666
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91285959 eV
energy without entropy = -142.93736177 energy(sigma->0) = -142.92102698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.8086547E-03 (-0.4954403E-04)
number of electron 68.0000063 magnetization 1.9996922
augmentation part 3.1781617 magnetization 0.4315163
Broyden mixing:
rms(total) = 0.63056E-02 rms(broyden)= 0.61569E-02
rms(prec ) = 0.69567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
7.2837 7.3101 4.1892 4.1892 4.2119 2.6212 2.1197 2.1197 0.5669 1.1667
1.1667 0.3630 1.3194 1.3194 1.1033 1.1033 0.8312 0.8312 0.9273 0.9273
0.7673 0.7673 0.7861 0.7861 0.7661 0.6751 0.6751 0.3449 0.6210 0.6210
0.6107 0.6107 0.5845 0.4976 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.30455270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97218581
PAW double counting = 5556.06587454 -5550.85130301
entropy T*S EENTRO = 0.02503599
eigenvalues EBANDS = -814.98559762
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91366825 eV
energy without entropy = -142.93870424 energy(sigma->0) = -142.92201358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1356844E-03 (-0.2000425E-03)
number of electron 68.0000063 magnetization 1.9998654
augmentation part 3.1781345 magnetization 0.4317471
Broyden mixing:
rms(total) = 0.93095E-02 rms(broyden)= 0.89879E-02
rms(prec ) = 0.10301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
7.2950 7.2979 4.1828 4.1828 4.1831 2.5981 2.1110 2.1110 0.5669 1.1396
1.1396 1.3150 1.3150 0.3630 1.1176 1.1176 0.8332 0.8332 0.3333 0.9215
0.9215 0.7478 0.7478 0.7840 0.7840 0.7670 0.6839 0.6839 0.3449 0.6194
0.6194 0.6103 0.6103 0.5817 0.4969 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.31463690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97359730
PAW double counting = 5555.98885683 -5550.77425914
entropy T*S EENTRO = 0.02577523
eigenvalues EBANDS = -814.97755462
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91353256 eV
energy without entropy = -142.93930779 energy(sigma->0) = -142.92212431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.1838647E-03 (-0.1659336E-03)
number of electron 68.0000063 magnetization 1.9999647
augmentation part 3.1780681 magnetization 0.4318875
Broyden mixing:
rms(total) = 0.11486E-01 rms(broyden)= 0.11215E-01
rms(prec ) = 0.13010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
7.3214 7.3112 4.1264 4.1264 4.1981 2.5959 2.1087 2.1087 1.1948 0.5669
0.3630 1.1865 1.1865 1.3139 1.3139 1.1197 1.1197 0.8361 0.8361 0.9148
0.9148 0.7870 0.7870 0.7845 0.7845 0.7801 0.6788 0.6788 0.6230 0.6230
0.6117 0.6117 0.5810 0.3449 0.4967 0.3392 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.32035010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97460212
PAW double counting = 5556.07415659 -5550.85963782
entropy T*S EENTRO = 0.02639404
eigenvalues EBANDS = -814.97357000
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91371643 eV
energy without entropy = -142.94011047 energy(sigma->0) = -142.92251444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.5393541E-03 (-0.4281378E-03)
number of electron 68.0000063 magnetization 1.9999236
augmentation part 3.1780330 magnetization 0.4319081
Broyden mixing:
rms(total) = 0.14509E-01 rms(broyden)= 0.13995E-01
rms(prec ) = 0.16212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
7.6625 7.6298 4.3635 4.4664 3.7637 3.7637 2.5770 2.1452 2.1452 0.5669
1.4090 1.4090 0.3630 1.3171 1.3171 0.8406 0.8406 1.0766 1.0766 0.9347
0.9347 0.9397 0.9397 0.7837 0.7837 0.8074 0.6556 0.6556 0.3449 0.6544
0.6544 0.6092 0.6092 0.6154 0.6154 0.5452 0.4871 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.30935784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97567411
PAW double counting = 5556.11115511 -5550.89667241
entropy T*S EENTRO = 0.02704619
eigenvalues EBANDS = -814.98571097
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91317707 eV
energy without entropy = -142.94022326 energy(sigma->0) = -142.92219247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.9533241E-03 (-0.8282219E-04)
number of electron 68.0000063 magnetization 1.9999352
augmentation part 3.1780878 magnetization 0.4319066
Broyden mixing:
rms(total) = 0.13548E-01 rms(broyden)= 0.13539E-01
rms(prec ) = 0.15672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
7.5539 7.6273 4.4397 3.8076 3.8076 3.7037 2.5724 2.1266 2.1266 1.3789
1.3789 0.5669 1.3327 1.3327 0.3630 0.8403 0.8403 1.0698 1.0698 0.3014
0.9450 0.9450 0.9340 0.9340 0.7826 0.7826 0.8253 0.6616 0.6616 0.3449
0.6525 0.6525 0.6067 0.6067 0.6131 0.6131 0.5470 0.4893 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.30664593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97457364
PAW double counting = 5556.11440384 -5550.89988841
entropy T*S EENTRO = 0.02691974
eigenvalues EBANDS = -814.98818204
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91413040 eV
energy without entropy = -142.94105014 energy(sigma->0) = -142.92310365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1672735E-03 (-0.1807900E-04)
number of electron 68.0000063 magnetization 2.0000127
augmentation part 3.1781062 magnetization 0.4319633
Broyden mixing:
rms(total) = 0.12350E-01 rms(broyden)= 0.12334E-01
rms(prec ) = 0.14281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
7.1705 7.5021 5.1152 5.1152 4.4539 2.7046 2.7046 2.7484 2.2515 1.8919
0.5669 0.3630 1.3254 1.3254 1.3869 1.3869 1.1022 1.1022 0.8411 0.8411
0.9272 0.9272 0.9381 0.9022 0.9022 0.7727 0.7727 0.6698 0.6698 0.6619
0.6619 0.3449 0.6265 0.6265 0.6126 0.5716 0.5420 0.4892 0.4892 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.31288421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97453154
PAW double counting = 5556.14604907 -5550.93148354
entropy T*S EENTRO = 0.02663519
eigenvalues EBANDS = -814.98183446
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91429767 eV
energy without entropy = -142.94093286 energy(sigma->0) = -142.92317607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1141740E-02 (-0.4924780E-03)
number of electron 68.0000062 magnetization 2.0000187
augmentation part 3.1780564 magnetization 0.4318659
Broyden mixing:
rms(total) = 0.85266E-02 rms(broyden)= 0.75889E-02
rms(prec ) = 0.88304E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
7.0933 7.3731 5.7742 5.7742 4.3495 2.9916 2.9916 2.9560 2.3722 1.7492
0.5669 1.3839 1.3839 0.3630 1.2364 1.2364 1.0651 1.0651 0.8414 0.8414
1.1795 0.9186 0.9186 0.8414 0.8414 0.7720 0.7720 0.6505 0.6505 0.3449
0.6745 0.6745 0.5526 0.5526 0.6204 0.6204 0.6306 0.5843 0.5316 0.4893
0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34577842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97601243
PAW double counting = 5556.29172144 -5551.07701001
entropy T*S EENTRO = 0.02559817
eigenvalues EBANDS = -814.94838829
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91315593 eV
energy without entropy = -142.93875410 energy(sigma->0) = -142.92168866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.6500398E-03 (-0.7100172E-03)
number of electron 68.0000062 magnetization 2.0000182
augmentation part 3.1780839 magnetization 0.4318846
Broyden mixing:
rms(total) = 0.89936E-02 rms(broyden)= 0.73752E-02
rms(prec ) = 0.85125E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
7.0827 7.2897 5.9838 5.9838 4.3649 3.0340 3.0340 2.9878 2.3665 1.7418
0.5669 1.3928 1.3928 0.3630 1.2230 1.2230 1.0632 1.0632 0.8414 0.8414
1.0858 0.9266 0.9266 0.8775 0.8775 0.7710 0.7710 0.6569 0.6569 0.5064
0.5064 0.6687 0.6687 0.6317 0.6154 0.6154 0.3449 0.5739 0.5355 0.4881
0.3395 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.32819285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97612033
PAW double counting = 5556.38730107 -5551.17237038
entropy T*S EENTRO = 0.02552970
eigenvalues EBANDS = -814.96558251
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91250589 eV
energy without entropy = -142.93803560 energy(sigma->0) = -142.92101579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.2310009E-02 (-0.2606988E-04)
number of electron 68.0000062 magnetization 2.0000176
augmentation part 3.1781400 magnetization 0.4318694
Broyden mixing:
rms(total) = 0.69063E-02 rms(broyden)= 0.67915E-02
rms(prec ) = 0.76096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
7.0827 7.2878 6.0023 6.0023 4.3804 3.0346 3.0346 2.9909 2.3745 1.7292
0.5669 1.3926 1.3926 0.3630 0.8414 0.8414 1.0600 1.0600 1.1958 1.1958
1.0553 0.9307 0.9307 0.9169 0.9169 0.0191 0.7675 0.7675 0.6609 0.6609
0.6701 0.6701 0.6320 0.6134 0.6134 0.4919 0.4919 0.5682 0.3449 0.5301
0.4842 0.3395 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.32801919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97485638
PAW double counting = 5556.38745304 -5551.17252155
entropy T*S EENTRO = 0.02518096
eigenvalues EBANDS = -814.96645428
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91481590 eV
energy without entropy = -142.93999686 energy(sigma->0) = -142.92320956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.5207805E-04 (-0.3159834E-05)
number of electron 68.0000062 magnetization 2.0000367
augmentation part 3.1781770 magnetization 0.4318600
Broyden mixing:
rms(total) = 0.60494E-02 rms(broyden)= 0.60407E-02
rms(prec ) = 0.65820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
7.0843 7.3055 5.8755 5.8755 4.3551 3.0345 3.0345 3.0287 2.3759 1.7298
0.5669 1.3847 1.3847 0.3630 1.2686 1.2686 1.0550 1.0550 0.8415 0.8415
0.1743 0.9896 0.9896 0.9129 0.9129 0.8605 0.7564 0.7564 0.6605 0.6605
0.6650 0.6650 0.6301 0.6197 0.6197 0.3148 0.3148 0.5798 0.5357 0.3449
0.4873 0.5054 0.5054 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33303498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97476579
PAW double counting = 5556.38573378 -5551.17076116
entropy T*S EENTRO = 0.02485027
eigenvalues EBANDS = -814.96100627
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91476382 eV
energy without entropy = -142.93961409 energy(sigma->0) = -142.92304725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) : 0.6386287E-04 (-0.2139197E-05)
number of electron 68.0000062 magnetization 2.0000279
augmentation part 3.1781610 magnetization 0.4318772
Broyden mixing:
rms(total) = 0.69501E-02 rms(broyden)= 0.69481E-02
rms(prec ) = 0.76523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
6.2639 7.4789 5.2675 5.2675 4.8169 4.8169 3.7358 3.3562 1.8090 0.5921
0.9639 0.9639 1.4888 1.4888 0.3758 1.2350 1.2350 0.0630 0.3617 0.3617
0.9173 0.9173 0.2235 0.9556 0.7533 0.7533 0.5203 0.5203 0.7345 0.7345
0.7742 0.7742 0.4522 0.4522 0.6231 0.6231 0.6370 0.5724 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33911900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97531127
PAW double counting = 5556.34672717 -5551.13177498
entropy T*S EENTRO = 0.02508798
eigenvalues EBANDS = -814.95562115
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91469996 eV
energy without entropy = -142.93978794 energy(sigma->0) = -142.92306262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4078698E-04 (-0.5139886E-06)
number of electron 68.0000062 magnetization 2.0000361
augmentation part 3.1781736 magnetization 0.4318723
Broyden mixing:
rms(total) = 0.68124E-02 rms(broyden)= 0.68111E-02
rms(prec ) = 0.74088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
7.0628 7.4677 5.5892 5.5892 4.2571 4.2571 3.8274 1.8537 3.3135 0.5951
1.8148 0.3770 1.3453 1.3453 1.1886 1.1886 1.3078 1.3078 0.0216 0.3688
0.3688 0.8792 0.8792 0.2336 0.5160 0.5160 0.8913 0.8913 0.8183 0.8183
0.4279 0.6184 0.6184 0.6970 0.6970 0.6214 0.6214 0.6305 0.5710 0.5958
0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34045752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97519577
PAW double counting = 5556.27996944 -5551.06495831
entropy T*S EENTRO = 0.02496341
eigenvalues EBANDS = -814.95406071
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91465917 eV
energy without entropy = -142.93962258 energy(sigma->0) = -142.92298031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.1147711E-03 (-0.9087535E-05)
number of electron 68.0000062 magnetization 2.0000345
augmentation part 3.1781553 magnetization 0.4318872
Broyden mixing:
rms(total) = 0.70675E-02 rms(broyden)= 0.70520E-02
rms(prec ) = 0.77718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
7.2528 7.4894 5.9368 5.9368 4.0099 4.0099 3.9451 2.2678 3.2593 1.8429
0.5781 1.4015 1.4015 0.3767 1.4735 1.2089 1.2089 1.2581 0.3611 0.3611
0.8728 0.8728 0.1526 0.1526 0.2376 0.9031 0.9031 0.8009 0.8009 0.4445
0.4445 0.6855 0.6855 0.4252 0.7545 0.5963 0.5963 0.6336 0.6336 0.5658
0.5658 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33973941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97536725
PAW double counting = 5556.28627495 -5551.07133573
entropy T*S EENTRO = 0.02511229
eigenvalues EBANDS = -814.95514203
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91477394 eV
energy without entropy = -142.93988623 energy(sigma->0) = -142.92314471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) : 0.9381956E-04 (-0.1325920E-05)
number of electron 68.0000062 magnetization 2.0000389
augmentation part 3.1781620 magnetization 0.4318846
Broyden mixing:
rms(total) = 0.70185E-02 rms(broyden)= 0.70182E-02
rms(prec ) = 0.76809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
7.2543 7.2840 6.0424 6.0424 4.1640 3.5852 3.5852 2.0053 3.3182 0.6045
1.8908 0.3991 0.3158 1.4171 1.4171 0.5312 0.5312 1.4083 1.4083 1.2354
1.2354 0.3847 0.3847 0.8885 0.8885 0.2540 0.8276 0.8276 0.8728 0.8728
0.3737 0.6292 0.6292 0.4958 0.4958 0.7312 0.6766 0.6766 0.6328 0.6328
0.5853 0.5853 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34229146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97545277
PAW double counting = 5556.27893846 -5551.06397590
entropy T*S EENTRO = 0.02505128
eigenvalues EBANDS = -814.95254401
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91468012 eV
energy without entropy = -142.93973140 energy(sigma->0) = -142.92303055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 771
total energy-change (2. order) : 0.2535496E-04 (-0.2948278E-05)
number of electron 68.0000062 magnetization 2.0000373
augmentation part 3.1781546 magnetization 0.4318743
Broyden mixing:
rms(total) = 0.65207E-02 rms(broyden)= 0.65159E-02
rms(prec ) = 0.71956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
7.4033 7.2639 6.6192 6.6192 4.1360 3.2808 3.2808 2.0238 3.3095 1.8930
0.5584 1.5014 1.5014 0.3830 1.5024 1.5024 0.2017 0.7873 0.7873 1.1958
1.1958 0.4017 0.4017 0.9210 0.9210 0.2259 0.2259 0.8167 0.8167 0.8650
0.8650 0.3780 0.7664 0.6202 0.6202 0.5004 0.5004 0.6926 0.6926 0.6337
0.6337 0.6346 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33549669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97504971
PAW double counting = 5556.24345820 -5551.02862001
entropy T*S EENTRO = 0.02502906
eigenvalues EBANDS = -814.95876379
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91465477 eV
energy without entropy = -142.93968383 energy(sigma->0) = -142.92299779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1531930E-04 (-0.1751521E-05)
number of electron 68.0000062 magnetization 1.9999941
augmentation part 3.1781695 magnetization 0.4318263
Broyden mixing:
rms(total) = 0.64790E-02 rms(broyden)= 0.64741E-02
rms(prec ) = 0.70796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
13.3788 6.4210 4.1572 3.0988 2.8133 2.8133 2.2747 3.3893 1.9712 1.9712
2.0181 2.0181 1.8209 0.3795 0.2744 0.2744 0.0532 0.9741 0.9741 0.4399
0.4399 0.7198 0.7198 0.9367 0.9367 0.9024 0.9024 0.8571 0.5754 0.5754
0.7227 0.7227 0.4361 0.5023 0.5023 0.6693 0.6693 0.6184 0.6050 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33936152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97512417
PAW double counting = 5556.24032235 -5551.02542798
entropy T*S EENTRO = 0.02494946
eigenvalues EBANDS = -814.95493467
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91463945 eV
energy without entropy = -142.93958891 energy(sigma->0) = -142.92295594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.1008400E-02 (-0.1719954E-03)
number of electron 68.0000062 magnetization 1.9999817
augmentation part 3.1781494 magnetization 0.4317925
Broyden mixing:
rms(total) = 0.65263E-02 rms(broyden)= 0.61636E-02
rms(prec ) = 0.67193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
16.2802 7.1623 5.1058 4.3007 2.1485 2.1485 3.1231 2.3512 2.3512 2.0361
2.0361 1.8211 0.7239 0.7239 0.3145 0.3145 1.0608 1.0608 1.0777 1.0777
0.1220 0.1220 0.8866 0.8866 0.4899 0.4899 0.8664 0.8664 0.8525 0.7327
0.7327 0.5995 0.5995 0.4577 0.4577 0.4626 0.6617 0.6617 0.5788 0.6069
0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.32502025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97441640
PAW double counting = 5556.60529019 -5551.39025732
entropy T*S EENTRO = 0.02486598
eigenvalues EBANDS = -814.96761481
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91363105 eV
energy without entropy = -142.93849703 energy(sigma->0) = -142.92191971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1994839E-04 (-0.1014377E-03)
number of electron 68.0000062 magnetization 2.0000237
augmentation part 3.1782061 magnetization 0.4318141
Broyden mixing:
rms(total) = 0.59313E-02 rms(broyden)= 0.55557E-02
rms(prec ) = 0.58588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
21.4677 7.7984 3.7415 3.7415 4.6512 3.0241 2.4573 2.4573 1.5838 1.5838
2.0744 2.0744 1.8243 0.3738 0.3093 0.3093 0.9807 0.9807 0.4959 0.4959
1.0936 1.0936 0.0809 0.8717 0.8717 0.5380 0.5380 0.8607 0.8607 0.8313
0.7658 0.7658 0.6122 0.6122 0.4536 0.4920 0.5923 0.5923 0.6267 0.6267
0.6243 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33436936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97432777
PAW double counting = 5556.64423240 -5551.42907142
entropy T*S EENTRO = 0.02451591
eigenvalues EBANDS = -814.95797504
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91365100 eV
energy without entropy = -142.93816691 energy(sigma->0) = -142.92182297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.3322825E-02 (-0.8687678E-03)
number of electron 68.0000063 magnetization 2.0000247
augmentation part 3.1781854 magnetization 0.4318266
Broyden mixing:
rms(total) = 0.93311E-02 rms(broyden)= 0.76114E-02
rms(prec ) = 0.81699E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9501
25.5887 7.9770 4.6476 3.5831 3.5831 2.5152 2.5152 3.0809 2.5939 2.5939
2.0546 2.0546 1.8959 0.3605 0.2332 0.2332 0.9864 0.9864 0.5754 0.5754
0.0574 1.0569 1.0569 0.8681 0.8681 0.3678 0.3678 0.5300 0.5300 0.8556
0.8556 0.6094 0.6094 0.8243 0.7663 0.7663 0.4917 0.6411 0.6411 0.6080
0.6080 0.6084 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.37451819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97741072
PAW double counting = 5556.55138195 -5551.33607857
entropy T*S EENTRO = 0.02499228
eigenvalues EBANDS = -814.91820511
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91032817 eV
energy without entropy = -142.93532045 energy(sigma->0) = -142.91865893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1633969E-02 (-0.2800474E-03)
number of electron 68.0000063 magnetization 2.0000391
augmentation part 3.1781951 magnetization 0.4318471
Broyden mixing:
rms(total) = 0.82103E-02 rms(broyden)= 0.72535E-02
rms(prec ) = 0.77982E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9461
25.7828 8.2967 4.7447 3.7874 3.7874 2.5560 2.5560 3.0625 2.6209 2.6209
2.0604 2.0604 1.8941 0.3584 0.2395 0.2395 0.9709 0.9709 1.0668 1.0668
0.5906 0.5906 0.0664 0.8521 0.8521 0.9233 0.9233 0.4019 0.4019 0.3653
0.5375 0.5375 0.6209 0.6209 0.8245 0.7680 0.7680 0.4848 0.6646 0.6646
0.5943 0.5943 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.38846588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97678066
PAW double counting = 5556.56620246 -5551.35084505
entropy T*S EENTRO = 0.02494245
eigenvalues EBANDS = -814.90526552
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91196214 eV
energy without entropy = -142.93690459 energy(sigma->0) = -142.92027629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.7181081E-03 (-0.4353705E-03)
number of electron 68.0000064 magnetization 2.0000172
augmentation part 3.1781966 magnetization 0.4317982
Broyden mixing:
rms(total) = 0.94977E-02 rms(broyden)= 0.84245E-02
rms(prec ) = 0.89607E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
29.3942 11.5658 3.6885 3.6885 2.8937 2.8937 2.4954 2.4954 1.7249 1.7249
1.8197 1.8197 0.6994 0.6994 0.4867 1.4802 0.8720 0.8720 0.2008 0.2008
0.0811 0.4382 0.4382 0.8071 0.8071 0.6655 0.6655 0.8527 0.8527 0.3622
0.4406 0.5443 0.5443 0.7320 0.6052 0.6052 0.6328 0.6328 0.5846 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.42137136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97821197
PAW double counting = 5556.61394283 -5551.39838999
entropy T*S EENTRO = 0.02499645
eigenvalues EBANDS = -814.87332268
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91124403 eV
energy without entropy = -142.93624049 energy(sigma->0) = -142.91957619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1334634E-02 (-0.1242056E-03)
number of electron 68.0000064 magnetization 2.0000207
augmentation part 3.1781989 magnetization 0.4317913
Broyden mixing:
rms(total) = 0.85866E-02 rms(broyden)= 0.81577E-02
rms(prec ) = 0.85689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
25.0689 12.5645 3.8475 3.8475 2.1452 2.6429 2.6429 2.4313 2.4313 1.9579
1.9579 1.7340 1.7340 1.3755 0.6564 0.6564 0.8836 0.8836 0.1870 0.1870
0.0860 0.4728 0.4728 0.1423 0.8075 0.8075 0.8491 0.8491 0.6781 0.6781
0.7998 0.3963 0.4524 0.5395 0.5395 0.6197 0.6197 0.5929 0.5929 0.6154
0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.42811824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97751742
PAW double counting = 5556.63270315 -5551.41712130
entropy T*S EENTRO = 0.02475868
eigenvalues EBANDS = -814.86700712
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91257867 eV
energy without entropy = -142.93733734 energy(sigma->0) = -142.92083156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.6708176E-04 (-0.1175550E-03)
number of electron 68.0000064 magnetization 2.0000255
augmentation part 3.1781932 magnetization 0.4317899
Broyden mixing:
rms(total) = 0.92523E-02 rms(broyden)= 0.89373E-02
rms(prec ) = 0.93993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
18.5775 9.8534 2.9422 2.9422 3.5303 3.5303 2.4476 2.4476 2.3323 2.3323
1.8376 1.8376 0.6003 1.6808 1.6808 1.4209 0.8723 0.8723 0.1122 0.1122
0.0671 0.5263 0.5263 0.3458 0.3458 0.7875 0.7875 0.9050 0.6737 0.6737
0.8369 0.7954 0.4218 0.4218 0.5767 0.5767 0.6223 0.6223 0.5913 0.5913
0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43694418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97780815
PAW double counting = 5556.64575068 -5551.43005562
entropy T*S EENTRO = 0.02486137
eigenvalues EBANDS = -814.85875488
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91264575 eV
energy without entropy = -142.93750712 energy(sigma->0) = -142.92093287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.7733382E-03 (-0.3500600E-03)
number of electron 68.0000064 magnetization 2.0000075
augmentation part 3.1781535 magnetization 0.4317664
Broyden mixing:
rms(total) = 0.76332E-02 rms(broyden)= 0.72165E-02
rms(prec ) = 0.75656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
12.8675 9.5162 9.5162 3.3810 3.3810 2.5733 3.0965 3.0965 2.4594 2.4594
1.8786 1.8786 1.5933 0.9980 0.9980 1.3349 1.3349 0.2170 0.2170 0.1209
0.1209 0.7771 0.7771 0.4783 0.4783 0.4084 0.4084 0.8902 0.8902 0.8365
0.7065 0.7065 0.5879 0.5879 0.3779 0.5097 0.5097 0.6727 0.6081 0.6081
0.5892 0.5892 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.42009068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97665459
PAW double counting = 5556.68093364 -5551.46543932
entropy T*S EENTRO = 0.02458869
eigenvalues EBANDS = -814.87475474
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91341909 eV
energy without entropy = -142.93800778 energy(sigma->0) = -142.92161532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2649163E-02 (-0.1281670E-02)
number of electron 68.0000063 magnetization 2.0000063
augmentation part 3.1780468 magnetization 0.4318318
Broyden mixing:
rms(total) = 0.10118E-01 rms(broyden)= 0.77990E-02
rms(prec ) = 0.86431E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
14.4275 5.5097 5.5097 4.2455 4.2455 3.2324 3.2324 2.1938 2.1938 2.4890
2.4890 1.8044 1.8044 1.7028 0.3363 1.2992 1.2992 0.8465 0.8465 0.0981
0.0981 0.0605 0.4469 0.4469 0.7681 0.7681 0.9576 0.9576 0.6759 0.6759
0.7263 0.7263 0.4673 0.4673 0.8039 0.3810 0.5771 0.5771 0.6640 0.6039
0.6039 0.5690 0.5690 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.37766218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97764208
PAW double counting = 5556.69792070 -5551.48262685
entropy T*S EENTRO = 0.02528104
eigenvalues EBANDS = -814.91601346
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91076992 eV
energy without entropy = -142.93605096 energy(sigma->0) = -142.91919694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.2294577E-03 (-0.1014984E-02)
number of electron 68.0000063 magnetization 1.9999875
augmentation part 3.1780091 magnetization 0.4319056
Broyden mixing:
rms(total) = 0.13258E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.13053E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6769
58.8179 3.8918 3.8918 4.1003 4.1003 3.3783 3.3783 0.9879 0.9879 0.8219
1.8372 1.8372 1.4984 1.4984 1.1125 1.1125 1.2214 0.1288 0.1288 0.0051
0.6333 0.6333 0.1474 0.7236 0.7236 0.8329 0.8329 0.3674 0.5173 0.5173
0.6609 0.6609 0.7133 0.7133 0.6795 0.6795 0.5282 0.5941 0.5898 0.5898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.35679330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97847598
PAW double counting = 5556.71383415 -5551.49857284
entropy T*S EENTRO = 0.02623614
eigenvalues EBANDS = -814.93886825
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91099938 eV
energy without entropy = -142.93723553 energy(sigma->0) = -142.91974476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.2559088E-02 (-0.2154454E-03)
number of electron 68.0000062 magnetization 1.9999868
augmentation part 3.1780013 magnetization 0.4319479
Broyden mixing:
rms(total) = 0.13760E-01 rms(broyden)= 0.13265E-01
rms(prec ) = 0.14958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6993
61.1182 4.9129 4.9129 3.1644 3.1644 3.3818 3.3818 1.4403 0.8648 0.8648
1.9339 1.6398 1.5672 1.5672 1.2521 1.2521 0.8042 0.8042 1.0153 1.0153
0.0162 0.1659 0.1659 0.0551 0.7371 0.7371 0.5061 0.5061 0.7105 0.7105
0.6263 0.6263 0.7100 0.7100 0.3694 0.4381 0.4381 0.6123 0.5988 0.5869
0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34085393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97754516
PAW double counting = 5556.70483266 -5551.48963041
entropy T*S EENTRO = 0.02655695
eigenvalues EBANDS = -814.95669763
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91355847 eV
energy without entropy = -142.94011542 energy(sigma->0) = -142.92241079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.9548271E-03 (-0.8426683E-05)
number of electron 68.0000062 magnetization 1.9999878
augmentation part 3.1780323 magnetization 0.4319410
Broyden mixing:
rms(total) = 0.13235E-01 rms(broyden)= 0.13198E-01
rms(prec ) = 0.14822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2257
43.3049 5.5066 5.5066 3.3847 3.3847 2.9493 2.9493 1.4356 0.8906 0.8906
1.8023 1.5998 1.5998 1.3993 1.3074 1.3074 0.8197 0.8197 1.0203 1.0203
0.0373 0.1511 0.1511 0.0432 0.0432 0.7521 0.7521 0.4999 0.4999 0.6932
0.6932 0.7146 0.7146 0.6244 0.6244 0.3635 0.4385 0.4385 0.6217 0.5883
0.5669 0.5669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33998709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97698573
PAW double counting = 5556.70508171 -5551.48988363
entropy T*S EENTRO = 0.02648200
eigenvalues EBANDS = -814.95788076
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91451330 eV
energy without entropy = -142.94099530 energy(sigma->0) = -142.92334063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1250669E-03 (-0.3744469E-05)
number of electron 68.0000062 magnetization 1.9999886
augmentation part 3.1780504 magnetization 0.4319358
Broyden mixing:
rms(total) = 0.12935E-01 rms(broyden)= 0.12935E-01
rms(prec ) = 0.14501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5140
56.6624 6.0103 6.0103 2.0513 2.9522 2.9522 3.3407 3.0699 1.7162 1.7162
1.5854 1.5854 0.2808 0.5832 0.5832 0.8589 0.8589 1.2869 1.2869 0.9696
0.9696 0.0200 0.0200 0.0309 0.4793 0.4793 0.8014 0.8014 0.2848 0.2848
0.6700 0.6700 0.3028 0.7216 0.7216 0.4416 0.4416 0.6270 0.6270 0.6326
0.5889 0.5621 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34331469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97704485
PAW double counting = 5556.70529316 -5551.49006854
entropy T*S EENTRO = 0.02640778
eigenvalues EBANDS = -814.95443954
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91438823 eV
energy without entropy = -142.94079601 energy(sigma->0) = -142.92319082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) : 0.9720972E-03 (-0.1576889E-03)
number of electron 68.0000063 magnetization 2.0000007
augmentation part 3.1780780 magnetization 0.4319183
Broyden mixing:
rms(total) = 0.11830E-01 rms(broyden)= 0.11652E-01
rms(prec ) = 0.12999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7646
69.1775 5.3213 5.3213 3.7935 3.7935 3.7735 1.8320 2.7173 1.8525 1.8525
1.5077 1.5077 1.1340 1.1340 1.3146 1.3146 0.2996 0.2996 0.6104 0.6104
0.0873 0.7872 0.7872 0.8886 0.8886 0.0599 0.0599 0.3617 0.3617 0.1580
0.3476 0.3476 0.6602 0.6602 0.7196 0.7196 0.4810 0.4810 0.6352 0.6352
0.6264 0.5861 0.5682 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.35893995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97728884
PAW double counting = 5556.71800854 -5551.50270994
entropy T*S EENTRO = 0.02609552
eigenvalues EBANDS = -814.93784788
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91341613 eV
energy without entropy = -142.93951165 energy(sigma->0) = -142.92211464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) : 0.2049755E-02 (-0.5468085E-03)
number of electron 68.0000063 magnetization 2.0000370
augmentation part 3.1781524 magnetization 0.4318994
Broyden mixing:
rms(total) = 0.11374E-01 rms(broyden)= 0.10544E-01
rms(prec ) = 0.11437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.5633
95.2191 9.3874 3.4864 3.4864 1.5406 2.8907 2.0109 2.0109 2.1788 2.1788
1.5701 0.3665 0.3665 0.9964 0.9964 0.0475 1.0970 1.0970 0.0365 0.0474
0.3764 0.3764 0.1991 0.8887 0.8887 0.6659 0.6659 0.3307 0.3307 0.7401
0.7401 0.6121 0.6121 0.4732 0.4732 0.7028 0.6527 0.6527 0.5476 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.39548342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97866233
PAW double counting = 5556.74365305 -5551.52811383
entropy T*S EENTRO = 0.02554751
eigenvalues EBANDS = -814.90032075
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91136638 eV
energy without entropy = -142.93691389 energy(sigma->0) = -142.91988222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3022134E-02 (-0.1186440E-02)
number of electron 68.0000064 magnetization 2.0000371
augmentation part 3.1781708 magnetization 0.4318358
Broyden mixing:
rms(total) = 0.11872E-01 rms(broyden)= 0.99049E-02
rms(prec ) = 0.10530E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.5195
96.1759 9.0616 3.4962 3.4962 1.8576 2.9122 2.0990 2.0990 2.1567 2.1567
0.5371 1.5961 0.3313 1.1056 1.1056 0.9726 0.9726 0.0464 0.0342 0.0717
0.0717 0.3071 0.3071 0.6798 0.6798 0.8730 0.8730 0.5135 0.5135 0.7304
0.7304 0.3757 0.6037 0.6037 0.7130 0.6637 0.6637 0.4875 0.4875 0.5473
0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43935236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98102190
PAW double counting = 5556.77873856 -5551.56307877
entropy T*S EENTRO = 0.02519249
eigenvalues EBANDS = -814.85555482
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90834424 eV
energy without entropy = -142.93353674 energy(sigma->0) = -142.91674174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.4112780E-02 (-0.9393297E-04)
number of electron 68.0000064 magnetization 2.0000387
augmentation part 3.1781660 magnetization 0.4318307
Broyden mixing:
rms(total) = 0.10324E-01 rms(broyden)= 0.99464E-02
rms(prec ) = 0.10432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3228
87.5562 12.1734 2.7572 3.1972 3.1972 2.5701 2.2612 2.2612 2.2313 2.2313
0.5222 1.4252 0.2662 1.1312 1.1312 0.4202 0.4202 0.8999 0.8999 0.0417
0.0322 0.0322 0.6672 0.6672 0.9215 0.9215 0.1368 0.5129 0.5129 0.7158
0.7158 0.6379 0.6379 0.3442 0.4106 0.4881 0.4881 0.7194 0.6444 0.6444
0.5437 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.44823698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97893274
PAW double counting = 5556.78896905 -5551.57327573
entropy T*S EENTRO = 0.02491521
eigenvalues EBANDS = -814.84845006
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91245702 eV
energy without entropy = -142.93737223 energy(sigma->0) = -142.92076209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) : 0.1899446E-02 (-0.5563618E-03)
number of electron 68.0000064 magnetization 2.0000405
augmentation part 3.1781169 magnetization 0.4318808
Broyden mixing:
rms(total) = 0.14468E-01 rms(broyden)= 0.13727E-01
rms(prec ) = 0.14737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5371
55.0485 8.8278 7.1640 3.2398 3.2398 2.8430 1.2543 2.1953 2.1953 2.1820
2.1820 0.2751 1.3008 1.3008 0.3730 0.3730 0.0373 0.0373 0.9114 0.9114
0.9501 0.9501 0.9796 0.6796 0.6796 0.0349 0.1893 0.1893 0.4948 0.4948
0.7184 0.7184 0.3399 0.6116 0.6116 0.4930 0.4930 0.4522 0.7063 0.6475
0.6475 0.5583 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.47773703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98174995
PAW double counting = 5556.83394270 -5551.61813984
entropy T*S EENTRO = 0.02590726
eigenvalues EBANDS = -814.82096935
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91055758 eV
energy without entropy = -142.93646484 energy(sigma->0) = -142.91919333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.2398970E-02 (-0.6105312E-03)
number of electron 68.0000064 magnetization 2.0000390
augmentation part 3.1781076 magnetization 0.4318357
Broyden mixing:
rms(total) = 0.10630E-01 rms(broyden)= 0.10187E-01
rms(prec ) = 0.10722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4503
53.4446 8.7736 6.9225 3.3025 3.3025 1.3790 2.5767 2.2359 2.2359 2.1492
2.1492 1.3890 0.2389 0.5763 0.5763 1.2762 0.0497 0.0497 0.0287 0.1707
0.1707 0.7113 0.7113 0.9115 0.9115 0.9659 0.9659 0.4962 0.4962 0.8401
0.6818 0.6818 0.3334 0.3334 0.7237 0.6179 0.6179 0.6453 0.6453 0.4974
0.4974 0.4320 0.5387 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.45019745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97883232
PAW double counting = 5556.82468345 -5551.60898162
entropy T*S EENTRO = 0.02497053
eigenvalues EBANDS = -814.84695253
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91295655 eV
energy without entropy = -142.93792708 energy(sigma->0) = -142.92128006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.9950598E-03 (-0.7015556E-03)
number of electron 68.0000063 magnetization 2.0000421
augmentation part 3.1780681 magnetization 0.4318404
Broyden mixing:
rms(total) = 0.10469E-01 rms(broyden)= 0.91823E-02
rms(prec ) = 0.97528E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7812
62.7732 6.9327 5.1982 5.1982 3.0475 3.0475 2.5295 2.0736 2.0736 1.4360
1.4360 0.4075 0.4075 1.1639 1.1639 0.1901 0.1901 0.0330 0.0330 0.0380
0.6640 0.6640 0.7607 0.7607 0.4204 0.4204 0.5289 0.5289 0.7815 0.7815
0.7238 0.7238 0.3309 0.5410 0.5410 0.6067 0.6067 0.4407 0.5244 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.42397332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97877334
PAW double counting = 5556.84310095 -5551.62750259
entropy T*S EENTRO = 0.02502256
eigenvalues EBANDS = -814.87207117
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91196149 eV
energy without entropy = -142.93698405 energy(sigma->0) = -142.92030234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3079925E-02 (-0.2004126E-02)
number of electron 68.0000063 magnetization 2.0000417
augmentation part 3.1779369 magnetization 0.4319657
Broyden mixing:
rms(total) = 0.14867E-01 rms(broyden)= 0.12222E-01
rms(prec ) = 0.13663E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.5776
99.5851 5.8094 5.8094 2.2881 2.2881 2.4600 2.4600 2.3234 2.3234 2.0300
0.5859 1.4453 1.4453 1.3035 1.3035 0.9399 0.9399 0.3453 0.3453 0.0495
0.0136 0.0055 0.0497 0.7456 0.7456 0.6365 0.6365 0.6625 0.6625 0.3911
0.3911 0.3245 0.7333 0.7333 0.4373 0.5103 0.5103 0.5950 0.5950 0.6105
0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.38420693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98134462
PAW double counting = 5556.78165927 -5551.56628800
entropy T*S EENTRO = 0.02626772
eigenvalues EBANDS = -814.91234698
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90888156 eV
energy without entropy = -142.93514928 energy(sigma->0) = -142.91763747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.4323802E-02 (-0.2613883E-03)
number of electron 68.0000062 magnetization 2.0000456
augmentation part 3.1779682 magnetization 0.4319956
Broyden mixing:
rms(total) = 0.13789E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.14680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.6085
103.1825 6.4550 6.4550 2.6093 2.6093 1.6882 1.6882 2.3671 2.3671 0.6277
2.0263 1.5022 1.5022 1.5476 1.1510 1.0358 1.0358 0.1008 0.1008 0.0225
0.0225 0.0472 0.3318 0.3318 0.6672 0.6672 0.8116 0.8116 0.6282 0.6282
0.3882 0.3882 0.3238 0.7673 0.7673 0.4263 0.5231 0.5231 0.6088 0.6088
0.6218 0.5882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.37115084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97913826
PAW double counting = 5556.76904556 -5551.55377483
entropy T*S EENTRO = 0.02638457
eigenvalues EBANDS = -814.92753682
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91320537 eV
energy without entropy = -142.93958993 energy(sigma->0) = -142.92200022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.8920062E-03 (-0.7369567E-03)
number of electron 68.0000062 magnetization 2.0000412
augmentation part 3.1778802 magnetization 0.4320900
Broyden mixing:
rms(total) = 0.17804E-01 rms(broyden)= 0.16978E-01
rms(prec ) = 0.19335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.4926
103.0578 4.2397 4.2397 2.9056 2.9056 2.7239 2.7239 2.3511 2.3511 2.0286
0.5232 0.5232 1.5619 1.5619 1.6123 1.0392 1.0392 1.1045 0.6766 0.6766
0.1141 0.1141 0.0341 0.0135 0.0526 0.8080 0.8080 0.4044 0.4044 0.2796
0.2796 0.6385 0.6385 0.7599 0.7599 0.3213 0.6295 0.6295 0.4160 0.5957
0.5957 0.5320 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34446459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98063107
PAW double counting = 5556.73580698 -5551.52080383
entropy T*S EENTRO = 0.02756503
eigenvalues EBANDS = -814.95573677
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91231336 eV
energy without entropy = -142.93987839 energy(sigma->0) = -142.92150170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1951649E-02 (-0.1279419E-03)
number of electron 68.0000062 magnetization 2.0000388
augmentation part 3.1778985 magnetization 0.4320864
Broyden mixing:
rms(total) = 0.17590E-01 rms(broyden)= 0.17382E-01
rms(prec ) = 0.19779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.7684
159.6955 6.3155 6.3155 2.5392 2.5392 1.6990 1.6990 2.5869 2.3764 2.0027
1.7756 1.7756 1.6593 0.4344 0.4344 1.0598 1.0598 0.3642 0.3642 0.7102
0.7102 0.8879 0.8879 0.9260 0.0560 0.0169 0.0169 0.0530 0.7745 0.7745
0.4831 0.4831 0.6250 0.6250 0.3240 0.3894 0.3894 0.6341 0.6341 0.6304
0.6018 0.4289 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33288478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97964838
PAW double counting = 5556.72193075 -5551.50704231
entropy T*S EENTRO = 0.02762436
eigenvalues EBANDS = -814.96823014
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91426501 eV
energy without entropy = -142.94188937 energy(sigma->0) = -142.92347313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.4576596E-04 (-0.2089459E-03)
number of electron 68.0000062 magnetization 2.0000317
augmentation part 3.1778546 magnetization 0.4321370
Broyden mixing:
rms(total) = 0.20120E-01 rms(broyden)= 0.19901E-01
rms(prec ) = 0.22728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0825
35.3241 6.8166 6.5851 2.6961 2.6961 2.6167 2.6167 2.2589 2.0734 1.4691
1.4691 0.4298 1.2078 1.2078 1.0724 1.0724 1.0921 0.6474 0.6474 0.1334
0.9307 0.9307 0.1198 0.1198 0.0033 0.0000 0.0505 0.6448 0.6448 0.4050
0.4050 0.6528 0.6528 0.3260 0.6974 0.6774 0.4263 0.4583 0.4583 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.32373763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98062522
PAW double counting = 5556.72075469 -5551.50597403
entropy T*S EENTRO = 0.02829262
eigenvalues EBANDS = -814.97886886
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91421924 eV
energy without entropy = -142.94251186 energy(sigma->0) = -142.92365012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.5683577E-04 (-0.1069287E-03)
number of electron 68.0000062 magnetization 2.0000242
augmentation part 3.1779223 magnetization 0.4320778
Broyden mixing:
rms(total) = 0.17831E-01 rms(broyden)= 0.17803E-01
rms(prec ) = 0.20277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1450
37.8727 7.1951 5.5485 5.5485 3.2403 3.2403 2.1794 2.1794 0.6756 0.6756
1.4673 1.4673 1.2598 1.2598 1.0947 0.9658 0.9658 1.0214 1.0214 0.1744
0.6376 0.6376 0.0148 0.0075 0.0436 0.0436 0.1771 0.1771 0.6653 0.6653
0.4235 0.4235 0.6375 0.6375 0.6881 0.6881 0.6045 0.5621 0.3282 0.4147
0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33312038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97980138
PAW double counting = 5556.72452510 -5551.50962669
entropy T*S EENTRO = 0.02775255
eigenvalues EBANDS = -814.96829677
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91427608 eV
energy without entropy = -142.94202863 energy(sigma->0) = -142.92352693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.1504897E-03 (-0.5317604E-04)
number of electron 68.0000062 magnetization 2.0000211
augmentation part 3.1779639 magnetization 0.4320533
Broyden mixing:
rms(total) = 0.16696E-01 rms(broyden)= 0.16639E-01
rms(prec ) = 0.18901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1544
37.7610 7.3342 5.4490 5.4490 4.0030 4.0030 2.1455 2.1455 0.7324 0.7324
1.4712 1.4712 1.2736 1.2736 0.1814 1.1176 1.0010 1.0010 1.0055 1.0055
0.7515 0.7515 0.0110 0.0173 0.0173 0.0487 0.6996 0.6996 0.1992 0.3893
0.3893 0.4634 0.4634 0.6447 0.6447 0.6904 0.6904 0.6301 0.5638 0.3282
0.4177 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.33871893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97953420
PAW double counting = 5556.72121008 -5551.50624214
entropy T*S EENTRO = 0.02744562
eigenvalues EBANDS = -814.96204316
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91412559 eV
energy without entropy = -142.94157120 energy(sigma->0) = -142.92327413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.2048624E-03 (-0.8491877E-04)
number of electron 68.0000062 magnetization 2.0000136
augmentation part 3.1779767 magnetization 0.4320436
Broyden mixing:
rms(total) = 0.16345E-01 rms(broyden)= 0.16244E-01
rms(prec ) = 0.18466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
38.1330 5.9458 4.0281 4.0281 4.4890 4.4890 1.7804 2.1406 2.1406 1.4907
1.3471 1.3471 1.3812 0.2556 1.1251 1.1251 0.3917 0.3917 0.8475 0.8475
1.0639 1.0639 0.0457 0.0276 0.0083 0.0443 0.8396 0.7062 0.7062 0.4244
0.4244 0.6077 0.6077 0.7079 0.7079 0.3977 0.3977 0.2656 0.6239 0.5630
0.3848 0.3848 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.34423205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97952271
PAW double counting = 5556.72350147 -5551.50850552
entropy T*S EENTRO = 0.02736627
eigenvalues EBANDS = -814.95626235
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91392073 eV
energy without entropy = -142.94128700 energy(sigma->0) = -142.92304282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.1041411E-02 (-0.2907207E-03)
number of electron 68.0000062 magnetization 2.0000060
augmentation part 3.1779945 magnetization 0.4320176
Broyden mixing:
rms(total) = 0.16102E-01 rms(broyden)= 0.15779E-01
rms(prec ) = 0.17930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3715
50.6729 6.2155 5.8104 5.8104 3.4158 3.4158 2.1252 2.1252 1.5494 1.5494
1.4969 1.3674 1.3170 1.3170 1.1781 1.1781 0.4406 0.4406 1.0138 1.0138
0.7206 0.7206 0.1221 0.0097 0.0220 0.0220 0.0728 0.7303 0.7303 0.3889
0.3889 0.7641 0.7178 0.7178 0.5971 0.5971 0.4751 0.4751 0.2557 0.6224
0.5704 0.3238 0.4233 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.35914563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98006852
PAW double counting = 5556.71923500 -5551.50407054
entropy T*S EENTRO = 0.02726134
eigenvalues EBANDS = -814.94091674
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91287931 eV
energy without entropy = -142.94014066 energy(sigma->0) = -142.92196643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) : 0.5818292E-03 (-0.3465810E-03)
number of electron 68.0000063 magnetization 2.0000078
augmentation part 3.1780263 magnetization 0.4320090
Broyden mixing:
rms(total) = 0.16115E-01 rms(broyden)= 0.15677E-01
rms(prec ) = 0.17719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.9578
180.2086 21.3793 4.7478 2.6699 2.6699 2.7632 1.8156 1.8156 1.6205 1.6205
1.3076 1.3076 1.3841 0.6776 0.6776 1.0188 1.0188 0.1459 0.4542 0.4542
0.0135 0.0123 0.0123 0.0706 0.7798 0.7798 0.7038 0.7038 0.1919 0.4918
0.4918 0.2651 0.3887 0.3887 0.6540 0.6540 0.4200 0.4200 0.5571 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.37635850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98059642
PAW double counting = 5556.73715817 -5551.52174279
entropy T*S EENTRO = 0.02716398
eigenvalues EBANDS = -814.92380351
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91229748 eV
energy without entropy = -142.93946147 energy(sigma->0) = -142.92135215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.1651979E-02 (-0.6570235E-03)
number of electron 68.0000063 magnetization 2.0000080
augmentation part 3.1780530 magnetization 0.4319804
Broyden mixing:
rms(total) = 0.16686E-01 rms(broyden)= 0.15911E-01
rms(prec ) = 0.17792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.9226
142.1876 22.8110 4.9483 2.1828 2.1828 2.7895 1.8117 1.8117 1.6551 1.6551
1.3086 1.3086 1.4030 0.4434 0.7273 0.7273 1.0208 1.0208 0.5253 0.5253
0.0300 0.0107 0.0107 0.0617 0.0617 0.7139 0.7139 0.7826 0.7826 0.1963
0.4884 0.4884 0.3935 0.3935 0.6653 0.6653 0.5698 0.5698 0.4282 0.3765
0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40852436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98204486
PAW double counting = 5556.78088913 -5551.56518389
entropy T*S EENTRO = 0.02704584
eigenvalues EBANDS = -814.89160584
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91064551 eV
energy without entropy = -142.93769135 energy(sigma->0) = -142.91966079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.3242007E-02 (-0.4093450E-04)
number of electron 68.0000063 magnetization 2.0000014
augmentation part 3.1780710 magnetization 0.4319404
Broyden mixing:
rms(total) = 0.14705E-01 rms(broyden)= 0.14694E-01
rms(prec ) = 0.16220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.4295
166.4392 24.2235 5.3387 2.7399 1.8524 1.8524 1.9612 1.9612 1.9860 1.6842
1.1874 1.1874 1.2688 1.1469 1.1469 0.5074 0.5074 0.6603 0.6603 0.5106
0.5106 0.0345 0.0097 0.0097 0.0594 0.0594 0.8400 0.7095 0.7095 0.1532
0.1728 0.6867 0.6867 0.4453 0.4453 0.7046 0.5964 0.5964 0.4002 0.4002
0.4934 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40306447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97993014
PAW double counting = 5556.77679573 -5551.56114117
entropy T*S EENTRO = 0.02655464
eigenvalues EBANDS = -814.89765112
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91388751 eV
energy without entropy = -142.94044215 energy(sigma->0) = -142.92273906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1712617E-03 (-0.4745867E-04)
number of electron 68.0000063 magnetization 1.9999995
augmentation part 3.1780266 magnetization 0.4319633
Broyden mixing:
rms(total) = 0.15400E-01 rms(broyden)= 0.15367E-01
rms(prec ) = 0.17042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.3376
168.5861 22.7723 4.3702 4.3702 1.8113 1.8113 2.0108 1.9044 1.9044 1.6823
1.2524 1.2524 1.2447 1.1320 1.1320 0.6715 0.6715 0.3796 0.3796 0.3007
0.3007 0.5151 0.5151 0.0293 0.0116 0.0044 0.0230 0.8317 0.7073 0.7073
0.1404 0.1780 0.6611 0.6611 0.4462 0.4462 0.7054 0.6039 0.6039 0.4890
0.4890 0.4040 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.39447185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97993777
PAW double counting = 5556.78681426 -5551.57121556
entropy T*S EENTRO = 0.02675490
eigenvalues EBANDS = -814.90656703
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91405877 eV
energy without entropy = -142.94081367 energy(sigma->0) = -142.92297707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1444923E-04 (-0.4513784E-05)
number of electron 68.0000063 magnetization 2.0000021
augmentation part 3.1780299 magnetization 0.4319640
Broyden mixing:
rms(total) = 0.15490E-01 rms(broyden)= 0.15482E-01
rms(prec ) = 0.17177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.3503
171.5959 23.3731 5.9025 4.0576 1.5324 1.3366 1.3366 2.0729 1.6909 1.6909
1.7195 1.4256 1.4256 1.3414 0.7495 0.7495 1.0574 1.0574 0.5065 0.5065
0.1942 0.1942 0.0260 0.0051 0.0051 0.0117 0.5078 0.5078 0.8275 0.7219
0.7219 0.1768 0.6928 0.6928 0.6526 0.6526 0.4683 0.4683 0.3486 0.3486
0.5454 0.5454 0.5210 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.39246143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97993905
PAW double counting = 5556.78627813 -5551.57068022
entropy T*S EENTRO = 0.02678609
eigenvalues EBANDS = -814.90862359
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91407322 eV
energy without entropy = -142.94085931 energy(sigma->0) = -142.92300192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.6146529E-03 (-0.9342147E-04)
number of electron 68.0000063 magnetization 2.0000221
augmentation part 3.1780404 magnetization 0.4319783
Broyden mixing:
rms(total) = 0.15238E-01 rms(broyden)= 0.15167E-01
rms(prec ) = 0.16852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 6.8737
223.0516 20.8513 2.7769 2.7769 1.3222 1.9514 1.9514 1.9203 0.5968 0.5968
1.4394 1.3175 1.3175 1.0018 0.9245 0.9245 0.5005 0.5005 0.6246 0.6246
0.7932 0.7932 0.0096 0.0074 0.0092 0.0263 0.6440 0.6440 0.4929 0.4929
0.1640 0.2615 0.2615 0.5873 0.5873 0.5219 0.4492 0.4492 0.3704 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40190757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98015944
PAW double counting = 5556.78702647 -5551.57137191
entropy T*S EENTRO = 0.02675937
eigenvalues EBANDS = -814.89881312
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91345857 eV
energy without entropy = -142.94021794 energy(sigma->0) = -142.92237836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.6552850E-03 (-0.6618128E-04)
number of electron 68.0000063 magnetization 2.0000298
augmentation part 3.1779891 magnetization 0.4320400
Broyden mixing:
rms(total) = 0.17160E-01 rms(broyden)= 0.17135E-01
rms(prec ) = 0.19272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 6.5474
214.3224 21.4627 2.6150 2.7339 2.7339 1.9823 1.9823 1.9344 1.4027 1.3258
1.3258 0.6528 0.6528 0.9551 0.9551 0.9114 0.9114 0.4163 0.4163 0.1300
0.5026 0.5026 0.7758 0.6916 0.6916 0.0002 0.0148 0.0148 0.0681 0.6219
0.6219 0.1568 0.2098 0.6378 0.4629 0.4629 0.5107 0.5107 0.3668 0.3668
0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.39094757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98036203
PAW double counting = 5556.77733197 -5551.56177468
entropy T*S EENTRO = 0.02737377
eigenvalues EBANDS = -814.91114812
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91411386 eV
energy without entropy = -142.94148763 energy(sigma->0) = -142.92323845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1450797E-02 (-0.3363246E-03)
number of electron 68.0000063 magnetization 2.0000404
augmentation part 3.1780123 magnetization 0.4320170
Broyden mixing:
rms(total) = 0.16292E-01 rms(broyden)= 0.16051E-01
rms(prec ) = 0.18099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 6.6031
228.6830 14.3428 3.0296 3.0296 1.4775 1.4775 2.2635 2.2635 2.1689 1.4003
0.6705 0.6705 1.0602 1.0602 0.9867 0.9867 1.0011 0.4190 0.4190 0.0228
0.0228 0.0001 0.0205 0.5465 0.5465 0.8108 0.8108 0.2913 0.2913 0.1744
0.7100 0.7100 0.6607 0.6024 0.6024 0.3243 0.4294 0.4294 0.5607 0.4940
0.4104 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40591980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98058224
PAW double counting = 5556.75385231 -5551.53820629
entropy T*S EENTRO = 0.02719516
eigenvalues EBANDS = -814.89485543
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91266306 eV
energy without entropy = -142.93985822 energy(sigma->0) = -142.92172811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.2905355E-02 (-0.9429615E-03)
number of electron 68.0000064 magnetization 2.0000357
augmentation part 3.1780560 magnetization 0.4319972
Broyden mixing:
rms(total) = 0.17114E-01 rms(broyden)= 0.16174E-01
rms(prec ) = 0.18173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.7384
195.3624 15.5142 3.0978 3.0978 1.8692 1.8692 2.2773 2.2773 2.2081 0.6985
0.6985 1.4354 1.0700 1.0700 1.0040 1.0040 1.0005 0.4076 0.4076 0.3206
0.3206 0.0170 0.0170 0.0001 0.0337 0.8264 0.8264 0.5314 0.5314 0.1682
0.6923 0.6923 0.6966 0.5626 0.5626 0.6298 0.5694 0.3830 0.3830 0.4587
0.4587 0.3220 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43657082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98247752
PAW double counting = 5556.75818883 -5551.54229558
entropy T*S EENTRO = 0.02719478
eigenvalues EBANDS = -814.86344118
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90975770 eV
energy without entropy = -142.93695249 energy(sigma->0) = -142.91882263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) : 0.9707913E-03 (-0.9503531E-03)
number of electron 68.0000064 magnetization 2.0000354
augmentation part 3.1780272 magnetization 0.4320256
Broyden mixing:
rms(total) = 0.19930E-01 rms(broyden)= 0.18898E-01
rms(prec ) = 0.21224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 7.8471
296.0605 12.2204 3.0364 3.0364 2.2399 2.2399 2.2124 2.2124 2.1250 0.7236
0.7236 1.4029 1.0963 1.0963 0.4314 0.4314 0.9915 0.9915 1.0287 0.4430
0.4430 0.0135 0.0135 0.0001 0.0307 0.8423 0.8423 0.7054 0.7054 0.5041
0.5041 0.1839 0.6692 0.6692 0.2904 0.3733 0.3733 0.5026 0.5026 0.5816
0.5398 0.4321 0.4321 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.46490481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98436751
PAW double counting = 5556.75564179 -5551.53961571
entropy T*S EENTRO = 0.02779715
eigenvalues EBANDS = -814.83676158
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90878691 eV
energy without entropy = -142.93658406 energy(sigma->0) = -142.91805263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.3235753E-02 (-0.1067314E-03)
number of electron 68.0000065 magnetization 2.0000320
augmentation part 3.1780003 magnetization 0.4320107
Broyden mixing:
rms(total) = 0.19805E-01 rms(broyden)= 0.19577E-01
rms(prec ) = 0.21793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 7.7144
262.2270 15.9162 3.9456 1.5671 1.5671 1.9588 1.9588 1.7856 1.0475 1.0475
1.2273 1.2273 1.1827 0.9746 0.9746 0.8908 0.8026 0.8026 0.4126 0.4126
0.2715 0.2715 0.6861 0.5939 0.5939 0.0228 0.0317 0.0317 0.0010 0.0353
0.1376 0.4611 0.4611 0.4673 0.4673 0.4807 0.4807 0.3470 0.3470 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.47333485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98294925
PAW double counting = 5556.75453626 -5551.53848972
entropy T*S EENTRO = 0.02772847
eigenvalues EBANDS = -814.83010081
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91202267 eV
energy without entropy = -142.93975113 energy(sigma->0) = -142.92126549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1161259E-02 (-0.9990034E-04)
number of electron 68.0000064 magnetization 2.0000317
augmentation part 3.1779816 magnetization 0.4319958
Broyden mixing:
rms(total) = 0.18837E-01 rms(broyden)= 0.18813E-01
rms(prec ) = 0.20949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 7.0753
246.0258 12.5697 4.6793 2.2764 1.6679 1.6679 1.8608 1.5205 1.1123 1.1123
1.2309 1.2309 1.1367 0.9066 0.9066 0.9170 0.7881 0.7881 0.4195 0.4195
0.2350 0.2350 0.0707 0.0674 0.0674 0.0203 0.0203 0.0110 0.6914 0.5040
0.5040 0.4057 0.4057 0.5401 0.5401 0.5371 0.5371 0.3043 0.3706 0.3706
0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.45845210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98185639
PAW double counting = 5556.74989810 -5551.53400896
entropy T*S EENTRO = 0.02755091
eigenvalues EBANDS = -814.84471702
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91318393 eV
energy without entropy = -142.94073484 energy(sigma->0) = -142.92236756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.7062341E-04 (-0.3362395E-05)
number of electron 68.0000064 magnetization 2.0000281
augmentation part 3.1779842 magnetization 0.4319938
Broyden mixing:
rms(total) = 0.18825E-01 rms(broyden)= 0.18822E-01
rms(prec ) = 0.20964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 6.8078
243.2519 8.5267 6.4984 2.3799 1.8162 1.8162 2.0126 1.5597 1.0029 1.0029
1.1649 1.1649 1.1316 0.9285 0.9285 0.8694 0.8694 0.1857 0.8683 0.3115
0.3115 0.4135 0.4135 0.0051 0.0051 0.0274 0.0274 0.1078 0.1078 0.6875
0.5287 0.5287 0.5237 0.5237 0.5435 0.5435 0.4770 0.4770 0.3100 0.3100
0.3396 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.45802165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98180278
PAW double counting = 5556.74979400 -5551.53391520
entropy T*S EENTRO = 0.02755546
eigenvalues EBANDS = -814.84515866
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91325455 eV
energy without entropy = -142.94081000 energy(sigma->0) = -142.92243970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.2129554E-04 (-0.3295659E-05)
number of electron 68.0000064 magnetization 2.0000132
augmentation part 3.1779824 magnetization 0.4319796
Broyden mixing:
rms(total) = 0.18748E-01 rms(broyden)= 0.18744E-01
rms(prec ) = 0.20892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 7.0701
260.9533 7.4613 7.4613 2.3862 1.6279 1.6279 1.8613 1.6739 1.1225 1.1225
1.1839 1.1839 0.4320 1.1287 0.8983 0.8983 0.8006 0.8006 0.8917 0.5088
0.5088 0.3592 0.3592 0.0087 0.0087 0.0400 0.0400 0.0551 0.0551 0.6267
0.6267 0.6894 0.4956 0.4956 0.1953 0.5431 0.5431 0.2899 0.2899 0.4757
0.4757 0.4314 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.45542005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98171503
PAW double counting = 5556.75172437 -5551.53585549
entropy T*S EENTRO = 0.02755126
eigenvalues EBANDS = -814.84767972
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91327584 eV
energy without entropy = -142.94082711 energy(sigma->0) = -142.92245960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.8211885E-05 (-0.5477154E-04)
number of electron 68.0000064 magnetization 2.0000097
augmentation part 3.1779628 magnetization 0.4319868
Broyden mixing:
rms(total) = 0.18822E-01 rms(broyden)= 0.18775E-01
rms(prec ) = 0.20958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 8.0909
309.5488 8.1589 8.1589 2.0558 2.0558 2.4178 1.8041 1.6589 1.2621 1.2621
1.2338 1.2338 1.2401 0.8967 0.8967 0.2799 0.7278 0.7278 0.8758 0.7119
0.7119 0.6333 0.6333 0.3609 0.3609 0.1955 0.1955 0.0210 0.0210 0.0073
0.0073 0.6888 0.5066 0.5066 0.1555 0.5432 0.5432 0.4748 0.4748 0.2822
0.2822 0.4476 0.3689 0.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.44607245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98160468
PAW double counting = 5556.75991654 -5551.54410436
entropy T*S EENTRO = 0.02757872
eigenvalues EBANDS = -814.85687951
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91326763 eV
energy without entropy = -142.94084635 energy(sigma->0) = -142.92246054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.9455821E-04 (-0.9242201E-05)
number of electron 68.0000064 magnetization 2.0000120
augmentation part 3.1779663 magnetization 0.4319940
Broyden mixing:
rms(total) = 0.19197E-01 rms(broyden)= 0.19182E-01
rms(prec ) = 0.21427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.1270
127.0108 8.0183 3.1092 3.1092 2.5693 2.0670 1.4150 1.4150 0.8123 1.0031
1.0031 1.1564 1.1564 0.7168 0.7168 0.9080 0.9080 0.7419 0.7419 0.7765
0.6299 0.4938 0.4938 0.5609 0.2726 0.2726 0.1323 0.1323 0.0127 0.0127
0.0210 0.0210 0.4313 0.4313 0.4377 0.3244 0.3244 0.3525 0.1375 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.44560944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98174621
PAW double counting = 5556.75847107 -5551.54267463
entropy T*S EENTRO = 0.02768183
eigenvalues EBANDS = -814.85766597
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91336219 eV
energy without entropy = -142.94104402 energy(sigma->0) = -142.92258947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.2037932E-03 (-0.1525908E-03)
number of electron 68.0000064 magnetization 2.0000120
augmentation part 3.1779617 magnetization 0.4319700
Broyden mixing:
rms(total) = 0.17377E-01 rms(broyden)= 0.17239E-01
rms(prec ) = 0.19227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.0136
124.1657 7.1500 7.1500 1.8039 1.8039 1.7817 0.9439 0.9439 1.3927 1.3927
1.2679 1.2679 0.9704 0.9704 0.9037 0.9037 0.7746 0.7746 0.7850 0.6624
0.6624 0.1632 0.1632 0.3414 0.3414 0.0206 0.0206 0.0121 0.0042 0.6751
0.4759 0.4759 0.1625 0.2699 0.3621 0.3621 0.4656 0.4656 0.4803 0.4372
0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43760724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98115471
PAW double counting = 5556.76954057 -5551.55377496
entropy T*S EENTRO = 0.02723145
eigenvalues EBANDS = -814.86439166
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91315840 eV
energy without entropy = -142.94038984 energy(sigma->0) = -142.92223555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.2602590E-03 (-0.8025911E-04)
number of electron 68.0000064 magnetization 1.9999951
augmentation part 3.1780008 magnetization 0.4319308
Broyden mixing:
rms(total) = 0.15935E-01 rms(broyden)= 0.15821E-01
rms(prec ) = 0.17571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.0616
125.3542 8.8268 8.8268 3.2501 1.1796 1.1796 1.2634 1.2634 1.5917 1.5917
1.3681 1.1185 0.9009 0.9009 0.9199 0.9199 0.2160 0.2160 0.7498 0.7498
0.8455 0.6650 0.6650 0.3431 0.3431 0.0346 0.0346 0.0037 0.0037 0.5325
0.5325 0.6318 0.1172 0.1617 0.5372 0.3755 0.3755 0.4575 0.4575 0.4024
0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43152049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98048727
PAW double counting = 5556.76296612 -5551.54719241
entropy T*S EENTRO = 0.02686740
eigenvalues EBANDS = -814.86971528
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91341866 eV
energy without entropy = -142.94028606 energy(sigma->0) = -142.92237446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1318532E-03 (-0.3571235E-04)
number of electron 68.0000064 magnetization 1.9999924
augmentation part 3.1780138 magnetization 0.4319376
Broyden mixing:
rms(total) = 0.16639E-01 rms(broyden)= 0.16628E-01
rms(prec ) = 0.18461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.0372
126.9643 8.9422 8.9422 3.3498 1.4785 1.4785 0.9791 1.6021 1.5697 1.5697
0.7469 0.7469 1.1196 0.9172 0.9172 0.9701 0.7454 0.7454 0.8300 0.8300
0.0882 0.7229 0.7229 0.0352 0.0352 0.0052 0.0008 0.3377 0.3377 0.6029
0.6029 0.6407 0.1403 0.5003 0.5003 0.3329 0.3329 0.4745 0.2646 0.3411
0.3411 0.3968 0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43517840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98078109
PAW double counting = 5556.74869232 -5551.53285630
entropy T*S EENTRO = 0.02703589
eigenvalues EBANDS = -814.86671386
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91355051 eV
energy without entropy = -142.94058640 energy(sigma->0) = -142.92256247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1716446E-04 (-0.1009914E-05)
number of electron 68.0000064 magnetization 2.0000068
augmentation part 3.1780102 magnetization 0.4319552
Broyden mixing:
rms(total) = 0.16724E-01 rms(broyden)= 0.16723E-01
rms(prec ) = 0.18580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.3204
143.1004 8.8283 8.8283 3.5243 1.9094 1.0406 1.5766 1.5766 1.2490 1.2490
0.9476 0.9476 0.9127 0.9127 1.0512 1.0068 0.7684 0.7684 0.7960 0.7960
0.7123 0.7123 0.7182 0.5668 0.5668 0.2603 0.2603 0.1358 0.1358 0.0096
0.0096 0.0072 0.0159 0.3639 0.3639 0.1409 0.4741 0.4741 0.4922 0.4922
0.2732 0.3765 0.3765 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.43390593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98079142
PAW double counting = 5556.74930404 -5551.53346120
entropy T*S EENTRO = 0.02706806
eigenvalues EBANDS = -814.86805282
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91356767 eV
energy without entropy = -142.94063574 energy(sigma->0) = -142.92259036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.1310825E-02 (-0.2819167E-03)
number of electron 68.0000064 magnetization 2.0000116
augmentation part 3.1779959 magnetization 0.4319817
Broyden mixing:
rms(total) = 0.18394E-01 rms(broyden)= 0.18194E-01
rms(prec ) = 0.20287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3330
44.8250 10.0579 10.0579 7.0251 0.8582 1.5103 1.5103 1.4457 1.2493 1.2493
0.8923 0.8923 0.7057 0.7057 0.7339 0.7339 0.1958 0.7756 0.7756 0.4907
0.4907 0.6426 0.6426 0.6371 0.6371 0.5615 0.5615 0.3825 0.3825 0.0402
0.0402 0.0129 0.0254 0.0040 0.1200 0.1200 0.2259 0.2647 0.4468 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.45469283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98224209
PAW double counting = 5556.75838429 -5551.54243911
entropy T*S EENTRO = 0.02746297
eigenvalues EBANDS = -814.84790299
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91225685 eV
energy without entropy = -142.93971982 energy(sigma->0) = -142.92141117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3394489E-05 (-0.8170834E-03)
number of electron 68.0000064 magnetization 2.0000100
augmentation part 3.1779614 magnetization 0.4319661
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.15993E-01
rms(prec ) = 0.17850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2425
30.8417 17.6823 17.6823 2.9733 1.8289 1.8289 1.4567 1.3813 1.3813 1.0194
1.0194 1.0869 1.0869 0.8577 0.8577 0.6321 0.6321 0.1661 0.1661 0.4260
0.4260 0.6635 0.6635 0.6169 0.6169 0.5548 0.5548 0.4312 0.4312 0.4116
0.4116 0.2588 0.2588 0.2558 0.2178 0.0376 0.0376 0.0367 0.0367 0.0118
0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.42652717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98125278
PAW double counting = 5556.75501765 -5551.53919599
entropy T*S EENTRO = 0.02699413
eigenvalues EBANDS = -814.87449038
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91226024 eV
energy without entropy = -142.93925438 energy(sigma->0) = -142.92125829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1917571E-04 (-0.5069769E-03)
number of electron 68.0000063 magnetization 2.0000075
augmentation part 3.1779704 magnetization 0.4319370
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.14803E-01
rms(prec ) = 0.16523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2414
29.0022 18.7934 18.7934 3.8866 1.6723 1.6723 1.4830 1.4830 1.0541 1.0541
1.4715 1.0533 1.0533 0.9491 0.9491 0.2689 0.7118 0.7118 0.7115 0.5232
0.5232 0.5589 0.5589 0.6155 0.6111 0.6111 0.3048 0.3048 0.4883 0.4094
0.4094 0.3339 0.3339 0.1174 0.1174 0.2591 0.1896 0.0338 0.0223 0.0223
0.0109 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40995719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98072029
PAW double counting = 5556.73887819 -5551.52313458
entropy T*S EENTRO = 0.02675248
eigenvalues EBANDS = -814.89018900
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91224107 eV
energy without entropy = -142.93899354 energy(sigma->0) = -142.92115856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1556381E-02 (-0.5823101E-04)
number of electron 68.0000063 magnetization 2.0000096
augmentation part 3.1780060 magnetization 0.4319528
Broyden mixing:
rms(total) = 0.14786E-01 rms(broyden)= 0.14645E-01
rms(prec ) = 0.16260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2041
28.6696 18.8709 18.8709 3.8250 1.7620 1.7620 1.6327 1.6327 1.1999 1.1999
0.8595 0.8595 1.3417 0.9647 0.9647 0.2603 0.7883 0.7883 0.3876 0.3876
0.1205 0.1205 0.5736 0.5736 0.0362 0.0110 0.0031 0.0300 0.0300 0.6957
0.5095 0.5095 0.1628 0.2026 0.3145 0.3145 0.6412 0.5948 0.5948 0.4900
0.3909 0.3909 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40675169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97991912
PAW double counting = 5556.72653107 -5551.51077493
entropy T*S EENTRO = 0.02663289
eigenvalues EBANDS = -814.89404265
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91379745 eV
energy without entropy = -142.94043034 energy(sigma->0) = -142.92267508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.2224382E-03 (-0.3543884E-04)
number of electron 68.0000063 magnetization 2.0000102
augmentation part 3.1780089 magnetization 0.4319574
Broyden mixing:
rms(total) = 0.14855E-01 rms(broyden)= 0.14786E-01
rms(prec ) = 0.16442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3489
26.9793 26.9793 20.5599 2.8093 2.3278 2.3278 1.4868 1.1872 1.1872 0.9407
0.9407 1.1704 1.1704 1.0201 1.0201 0.9468 0.9468 0.2170 0.6194 0.6194
0.7228 0.3913 0.3913 0.6690 0.4944 0.4944 0.5609 0.5609 0.4721 0.4721
0.4904 0.4234 0.4234 0.2937 0.2937 0.1045 0.1045 0.2470 0.1794 0.0287
0.0287 0.0346 0.0122 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.40201726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97980514
PAW double counting = 5556.72078432 -5551.50503344
entropy T*S EENTRO = 0.02668842
eigenvalues EBANDS = -814.89893581
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91401989 eV
energy without entropy = -142.94070831 energy(sigma->0) = -142.92291603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.5507056E-05 (-0.7720812E-04)
number of electron 68.0000063 magnetization 1.9999957
augmentation part 3.1779934 magnetization 0.4319622
Broyden mixing:
rms(total) = 0.15203E-01 rms(broyden)= 0.15103E-01
rms(prec ) = 0.16861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
36.4075 11.6594 2.4930 2.4930 2.0481 2.0481 2.1927 1.4236 1.2048 1.2048
0.9904 0.9904 0.9207 0.9207 0.5730 0.5730 0.8221 0.8221 0.6888 0.6181
0.6181 0.5568 0.5568 0.2677 0.2677 0.0560 0.0427 0.1002 0.1002 0.0034
0.0053 0.0550 0.5242 0.5242 0.3671 0.3671 0.4156 0.4156 0.2996 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.39373998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97981130
PAW double counting = 5556.71551593 -5551.49980161
entropy T*S EENTRO = 0.02681767
eigenvalues EBANDS = -814.90731744
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91402539 eV
energy without entropy = -142.94084306 energy(sigma->0) = -142.92296462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.2739247E-02 (-0.1199892E-02)
number of electron 68.0000062 magnetization 1.9999909
augmentation part 3.1778515 magnetization 0.4320706
Broyden mixing:
rms(total) = 0.20266E-01 rms(broyden)= 0.19336E-01
rms(prec ) = 0.22007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0460
42.8425 9.2137 5.7847 2.2319 2.2319 1.6121 1.6121 0.6937 0.6937 1.3185
1.2299 1.2299 0.8765 0.8765 1.0217 1.0217 0.9507 0.0574 0.1711 0.1711
0.0267 0.0053 0.0030 0.0319 0.7229 0.6130 0.6130 0.6594 0.6594 0.1960
0.1960 0.3941 0.3941 0.2348 0.2348 0.5963 0.5963 0.5101 0.5101 0.4236
0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.36418138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98259318
PAW double counting = 5556.71668591 -5551.50124498
entropy T*S EENTRO = 0.02811759
eigenvalues EBANDS = -814.93794520
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91128615 eV
energy without entropy = -142.93940374 energy(sigma->0) = -142.92065868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2968427E-02 (-0.5253489E-04)
number of electron 68.0000062 magnetization 1.9999915
augmentation part 3.1779244 magnetization 0.4320281
Broyden mixing:
rms(total) = 0.18193E-01 rms(broyden)= 0.18115E-01
rms(prec ) = 0.20430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
32.4084 10.6388 3.0887 3.0887 2.2349 2.2349 2.0890 1.4684 1.4684 0.8925
0.8925 1.4161 1.0133 1.0133 0.7060 0.7060 0.9397 0.7148 0.7148 0.0689
0.0689 0.7050 0.1969 0.1969 0.0137 0.0028 0.0159 0.0930 0.6050 0.6050
0.5801 0.5801 0.5047 0.5047 0.4762 0.4762 0.3662 0.3662 0.4332 0.2497
0.2960 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.36324349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98069015
PAW double counting = 5556.72124657 -5551.50578607
entropy T*S EENTRO = 0.02764891
eigenvalues EBANDS = -814.93949939
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91425458 eV
energy without entropy = -142.94190349 energy(sigma->0) = -142.92347088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1228500E-03 (-0.3881037E-04)
number of electron 68.0000062 magnetization 1.9999916
augmentation part 3.1779263 magnetization 0.4320438
Broyden mixing:
rms(total) = 0.18610E-01 rms(broyden)= 0.18562E-01
rms(prec ) = 0.20953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
38.2439 14.4274 3.1458 3.1458 3.0697 2.1097 2.0256 1.4674 1.4674 1.3797
0.7692 0.7692 0.7913 0.7913 0.9503 0.9503 0.1272 0.7656 0.7656 0.8247
0.0729 0.2643 0.2643 0.7040 0.6662 0.6662 0.5094 0.5094 0.5991 0.5910
0.5015 0.5015 0.4635 0.3684 0.3684 0.1060 0.0287 0.0037 0.0032 0.0100
0.2686 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.35918653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98079702
PAW double counting = 5556.71992827 -5551.50448479
entropy T*S EENTRO = 0.02777424
eigenvalues EBANDS = -814.94389438
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91437743 eV
energy without entropy = -142.94215166 energy(sigma->0) = -142.92363550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.4719020E-05 (-0.4363783E-05)
number of electron 68.0000062 magnetization 1.9999916
augmentation part 3.1779263 magnetization 0.4320438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2749.74519986
-Hartree energ DENC = -5237.36069447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98081774
PAW double counting = 5556.71861395 -5551.50315430
entropy T*S EENTRO = 0.02781205
eigenvalues EBANDS = -814.94246585
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91438214 eV
energy without entropy = -142.94219419 energy(sigma->0) = -142.92365283
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -93.4388 2 -79.9877 3 -79.9150 4 -79.8382 5 -82.0022
6 -39.9982 7 -41.4517 8 -41.5236 9 -41.4068 10 -41.2310
11 -41.2628 12 -41.3883 13 -41.4186 14 -41.3348 15 -41.1438
16 -41.1644 17 -41.2782 18 -41.2544 19 -40.8777 20 -40.6465
21 -40.0975 22 -59.4194 23 -57.9598 24 -59.3361 25 -57.8738
26 -59.2087 27 -58.0017
E-fermi : -5.7896 XC(G=0): -1.6413 alpha+bet : -0.7850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1046 1.00000
2 -24.4998 1.00000
3 -24.4232 1.00000
4 -24.3381 1.00000
5 -18.2277 1.00000
6 -18.0313 1.00000
7 -17.5004 1.00000
8 -14.9238 1.00000
9 -14.6399 1.00000
10 -14.2069 1.00000
11 -12.9032 1.00000
12 -11.7417 1.00000
13 -11.4931 1.00000
14 -11.0315 1.00000
15 -11.0169 1.00000
16 -10.6238 1.00000
17 -10.0257 1.00000
18 -10.0126 1.00000
19 -9.9625 1.00000
20 -9.6390 1.00000
21 -9.1931 1.00000
22 -9.1517 1.00000
23 -8.7879 1.00000
24 -8.6345 1.00000
25 -8.5374 1.00000
26 -8.3844 1.00000
27 -8.1785 1.00000
28 -8.0676 1.00000
29 -7.7146 1.00000
30 -7.0413 1.00000
31 -6.8688 1.00000
32 -6.6327 1.00000
33 -6.2991 1.00116
34 -6.1615 1.01401
35 -5.9557 0.98527
36 -0.3548 0.00000
37 0.1514 0.00000
38 0.2886 0.00000
39 0.3645 0.00000
40 0.5064 0.00000
41 0.5324 0.00000
42 0.8095 0.00000
43 0.9922 0.00000
44 1.1262 0.00000
45 1.1962 0.00000
46 1.2214 0.00000
47 1.3482 0.00000
48 1.4104 0.00000
49 1.4705 0.00000
50 1.5215 0.00000
51 1.5767 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1046 1.00000
2 -24.4998 1.00000
3 -24.4232 1.00000
4 -24.3381 1.00000
5 -18.2277 1.00000
6 -18.0314 1.00000
7 -17.5005 1.00000
8 -14.9237 1.00000
9 -14.6399 1.00000
10 -14.2069 1.00000
11 -12.9033 1.00000
12 -11.7417 1.00000
13 -11.4931 1.00000
14 -11.0315 1.00000
15 -11.0169 1.00000
16 -10.6238 1.00000
17 -10.0258 1.00000
18 -10.0128 1.00000
19 -9.9626 1.00000
20 -9.6391 1.00000
21 -9.1932 1.00000
22 -9.1518 1.00000
23 -8.7880 1.00000
24 -8.6343 1.00000
25 -8.5374 1.00000
26 -8.3844 1.00000
27 -8.1786 1.00000
28 -8.0676 1.00000
29 -7.7147 1.00000
30 -7.0413 1.00000
31 -6.8688 1.00000
32 -6.6328 1.00000
33 -6.2991 1.00116
34 -6.1616 1.01399
35 -5.9557 0.98524
36 -0.2545 0.00000
37 -0.0122 0.00000
38 0.2872 0.00000
39 0.3713 0.00000
40 0.5202 0.00000
41 0.6432 0.00000
42 0.7754 0.00000
43 0.8432 0.00000
44 0.9467 0.00000
45 1.0516 0.00000
46 1.2487 0.00000
47 1.3676 0.00000
48 1.3937 0.00000
49 1.5052 0.00000
50 1.6392 0.00000
51 1.7166 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1047 1.00000
2 -24.4998 1.00000
3 -24.4232 1.00000
4 -24.3381 1.00000
5 -18.2274 1.00000
6 -18.0318 1.00000
7 -17.5004 1.00000
8 -14.9225 1.00000
9 -14.6412 1.00000
10 -14.2068 1.00000
11 -12.9032 1.00000
12 -11.7418 1.00000
13 -11.4933 1.00000
14 -11.0318 1.00000
15 -11.0162 1.00000
16 -10.6242 1.00000
17 -10.0257 1.00000
18 -10.0126 1.00000
19 -9.9617 1.00000
20 -9.6432 1.00000
21 -9.1898 1.00000
22 -9.1488 1.00000
23 -8.7915 1.00000
24 -8.6354 1.00000
25 -8.5360 1.00000
26 -8.3819 1.00000
27 -8.1805 1.00000
28 -8.0680 1.00000
29 -7.7147 1.00000
30 -7.0416 1.00000
31 -6.8689 1.00000
32 -6.6332 1.00000
33 -6.2994 1.00116
34 -6.1616 1.01400
35 -5.9552 0.98461
36 -0.2428 0.00000
37 -0.0653 0.00000
38 0.2228 0.00000
39 0.4131 0.00000
40 0.5317 0.00000
41 0.6917 0.00000
42 0.7352 0.00000
43 0.9233 0.00000
44 1.0332 0.00000
45 1.1336 0.00000
46 1.1585 0.00000
47 1.3933 0.00000
48 1.4025 0.00000
49 1.5331 0.00000
50 1.5990 0.00000
51 1.7157 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1046 1.00000
2 -24.4998 1.00000
3 -24.4232 1.00000
4 -24.3381 1.00000
5 -18.2273 1.00000
6 -18.0318 1.00000
7 -17.5004 1.00000
8 -14.9225 1.00000
9 -14.6412 1.00000
10 -14.2067 1.00000
11 -12.9032 1.00000
12 -11.7417 1.00000
13 -11.4931 1.00000
14 -11.0318 1.00000
15 -11.0161 1.00000
16 -10.6241 1.00000
17 -10.0258 1.00000
18 -10.0125 1.00000
19 -9.9617 1.00000
20 -9.6431 1.00000
21 -9.1898 1.00000
22 -9.1487 1.00000
23 -8.7915 1.00000
24 -8.6352 1.00000
25 -8.5358 1.00000
26 -8.3819 1.00000
27 -8.1804 1.00000
28 -8.0677 1.00000
29 -7.7146 1.00000
30 -7.0414 1.00000
31 -6.8689 1.00000
32 -6.6332 1.00000
33 -6.2993 1.00116
34 -6.1616 1.01399
35 -5.9549 0.98426
36 -0.1477 0.00000
37 -0.0483 0.00000
38 0.1640 0.00000
39 0.3528 0.00000
40 0.4305 0.00000
41 0.6916 0.00000
42 0.7506 0.00000
43 0.8554 0.00000
44 1.0414 0.00000
45 1.0980 0.00000
46 1.1573 0.00000
47 1.2064 0.00000
48 1.2991 0.00000
49 1.4391 0.00000
50 1.6705 0.00000
51 1.6991 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0969 1.00000
2 -24.4918 1.00000
3 -24.4148 1.00000
4 -20.7330 1.00000
5 -18.2265 1.00000
6 -18.0297 1.00000
7 -17.4993 1.00000
8 -14.9226 1.00000
9 -14.6382 1.00000
10 -14.2055 1.00000
11 -12.9008 1.00000
12 -11.7395 1.00000
13 -11.4898 1.00000
14 -11.0263 1.00000
15 -11.0140 1.00000
16 -10.6192 1.00000
17 -9.9612 1.00000
18 -9.6368 1.00000
19 -9.1908 1.00000
20 -9.1511 1.00000
21 -8.7865 1.00000
22 -8.6326 1.00000
23 -8.5353 1.00000
24 -8.3781 1.00000
25 -8.1708 1.00000
26 -7.8861 1.00000
27 -7.0348 1.00000
28 -6.8696 1.00000
29 -6.7115 1.00000
30 -6.6144 1.00000
31 -6.2901 1.00114
32 -6.1490 1.01455
33 -5.9375 0.97296
34 -5.6361 0.01871
35 -5.6144 -0.00697
36 -0.3322 0.00000
37 0.1727 0.00000
38 0.3454 0.00000
39 0.3820 0.00000
40 0.5286 0.00000
41 0.5527 0.00000
42 0.8199 0.00000
43 1.0626 0.00000
44 1.1425 0.00000
45 1.2060 0.00000
46 1.2779 0.00000
47 1.3562 0.00000
48 1.4502 0.00000
49 1.4873 0.00000
50 1.5529 0.00000
51 1.6178 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0969 1.00000
2 -24.4918 1.00000
3 -24.4148 1.00000
4 -20.7331 1.00000
5 -18.2265 1.00000
6 -18.0297 1.00000
7 -17.4993 1.00000
8 -14.9226 1.00000
9 -14.6382 1.00000
10 -14.2054 1.00000
11 -12.9009 1.00000
12 -11.7395 1.00000
13 -11.4899 1.00000
14 -11.0263 1.00000
15 -11.0139 1.00000
16 -10.6192 1.00000
17 -9.9614 1.00000
18 -9.6369 1.00000
19 -9.1909 1.00000
20 -9.1511 1.00000
21 -8.7866 1.00000
22 -8.6325 1.00000
23 -8.5353 1.00000
24 -8.3781 1.00000
25 -8.1709 1.00000
26 -7.8861 1.00000
27 -7.0348 1.00000
28 -6.8695 1.00000
29 -6.7115 1.00000
30 -6.6144 1.00000
31 -6.2901 1.00115
32 -6.1491 1.01453
33 -5.9375 0.97292
34 -5.6362 0.01893
35 -5.6145 -0.00687
36 -0.2327 0.00000
37 -0.0045 0.00000
38 0.3122 0.00000
39 0.4437 0.00000
40 0.5338 0.00000
41 0.7266 0.00000
42 0.7954 0.00000
43 0.8655 0.00000
44 0.9564 0.00000
45 1.0603 0.00000
46 1.2617 0.00000
47 1.3916 0.00000
48 1.4379 0.00000
49 1.5175 0.00000
50 1.6810 0.00000
51 1.7483 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0970 1.00000
2 -24.4917 1.00000
3 -24.4148 1.00000
4 -20.7330 1.00000
5 -18.2261 1.00000
6 -18.0302 1.00000
7 -17.4993 1.00000
8 -14.9213 1.00000
9 -14.6395 1.00000
10 -14.2053 1.00000
11 -12.9008 1.00000
12 -11.7395 1.00000
13 -11.4900 1.00000
14 -11.0267 1.00000
15 -11.0131 1.00000
16 -10.6196 1.00000
17 -9.9605 1.00000
18 -9.6410 1.00000
19 -9.1875 1.00000
20 -9.1481 1.00000
21 -8.7901 1.00000
22 -8.6336 1.00000
23 -8.5339 1.00000
24 -8.3755 1.00000
25 -8.1730 1.00000
26 -7.8862 1.00000
27 -7.0351 1.00000
28 -6.8696 1.00000
29 -6.7118 1.00000
30 -6.6148 1.00000
31 -6.2904 1.00114
32 -6.1490 1.01453
33 -5.9370 0.97222
34 -5.6361 0.01872
35 -5.6145 -0.00692
36 -0.2220 0.00000
37 -0.0453 0.00000
38 0.2474 0.00000
39 0.4723 0.00000
40 0.5706 0.00000
41 0.7021 0.00000
42 0.7558 0.00000
43 0.9467 0.00000
44 1.0743 0.00000
45 1.1648 0.00000
46 1.2131 0.00000
47 1.4080 0.00000
48 1.4485 0.00000
49 1.5467 0.00000
50 1.6284 0.00000
51 1.7234 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0969 1.00000
2 -24.4917 1.00000
3 -24.4148 1.00000
4 -20.7330 1.00000
5 -18.2261 1.00000
6 -18.0302 1.00000
7 -17.4993 1.00000
8 -14.9213 1.00000
9 -14.6395 1.00000
10 -14.2053 1.00000
11 -12.9008 1.00000
12 -11.7395 1.00000
13 -11.4899 1.00000
14 -11.0267 1.00000
15 -11.0131 1.00000
16 -10.6195 1.00000
17 -9.9605 1.00000
18 -9.6409 1.00000
19 -9.1875 1.00000
20 -9.1481 1.00000
21 -8.7901 1.00000
22 -8.6334 1.00000
23 -8.5337 1.00000
24 -8.3755 1.00000
25 -8.1730 1.00000
26 -7.8862 1.00000
27 -7.0349 1.00000
28 -6.8696 1.00000
29 -6.7116 1.00000
30 -6.6147 1.00000
31 -6.2902 1.00114
32 -6.1491 1.01453
33 -5.9368 0.97181
34 -5.6360 0.01865
35 -5.6145 -0.00686
36 -0.1268 0.00000
37 -0.0407 0.00000
38 0.1818 0.00000
39 0.4005 0.00000
40 0.4803 0.00000
41 0.7272 0.00000
42 0.8107 0.00000
43 0.9096 0.00000
44 1.0585 0.00000
45 1.1373 0.00000
46 1.1683 0.00000
47 1.2514 0.00000
48 1.3046 0.00000
49 1.4465 0.00000
50 1.6925 0.00000
51 1.7197 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.599 27.351 0.005 0.001 0.010 0.010 0.002 0.019
27.351 38.175 0.007 0.002 0.014 0.014 0.003 0.027
0.005 0.007 4.349 -0.000 -0.002 8.112 -0.000 -0.003
0.001 0.002 -0.000 4.350 0.000 -0.000 8.115 0.001
0.010 0.014 -0.002 0.000 4.347 -0.003 0.001 8.110
0.010 0.014 8.112 -0.000 -0.003 15.143 -0.001 -0.006
0.002 0.003 -0.000 8.115 0.001 -0.001 15.148 0.002
0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.139
pseudopotential strength for first ion, spin component: 2
19.599 27.351 0.005 0.001 0.010 0.010 0.002 0.019
27.351 38.175 0.007 0.002 0.014 0.014 0.003 0.027
0.005 0.007 4.349 -0.000 -0.002 8.112 -0.000 -0.003
0.001 0.002 -0.000 4.350 0.000 -0.000 8.115 0.001
0.010 0.014 -0.002 0.000 4.347 -0.003 0.001 8.110
0.010 0.014 8.112 -0.000 -0.003 15.144 -0.001 -0.006
0.002 0.003 -0.000 8.115 0.001 -0.001 15.148 0.002
0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.139
total augmentation occupancy for first ion, spin component: 1
11.354 -5.803 0.717 0.036 1.659 -0.307 -0.012 -0.705
-5.803 3.143 -0.528 -0.038 -1.218 0.209 0.011 0.479
0.717 -0.528 5.191 0.010 -0.619 -1.629 0.007 0.288
0.036 -0.038 0.010 5.908 0.176 0.007 -1.952 -0.081
1.659 -1.218 -0.619 0.176 4.847 0.287 -0.081 -1.427
-0.307 0.209 -1.629 0.007 0.287 0.536 -0.004 -0.124
-0.012 0.011 0.007 -1.952 -0.081 -0.004 0.669 0.033
-0.705 0.479 0.288 -0.081 -1.427 -0.124 0.033 0.439
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8.87949 8.87949 8.87949
Ewald 128.50634 1007.68318 1613.55304 -847.98962 242.85554 -21.11527
Hartree 1038.61710 1858.12288 2342.02147 -636.26287 165.82423 -34.20425
E(xc) -271.74197 -271.56685 -271.48848 -0.38081 0.20631 0.07108
Local -1885.87948 -3600.09118 -4659.84454 1453.64502 -398.62267 56.23630
n-local -126.85138 -132.07260 -125.72423 -5.78545 2.24664 0.37477
augment 20.22790 22.90757 19.15622 2.91053 -0.73844 -0.10167
Kinetic 1081.80419 1097.40141 1067.81136 31.29799 -11.78286 -1.43657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4378027 -8.7361047 -5.6356754 -2.5652203 -0.0112428 -0.1756150
in kB -5.1163202 -6.9428516 -4.4788449 -2.0386596 -0.0089350 -0.1395666
external PRESSURE = -5.5126722 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+03 0.790E+02 -.296E+02 -.116E+03 -.803E+02 0.290E+02 0.267E+01 0.123E+01 0.718E+00 -.247E-01 -.204E-01 -.281E-01
-.805E+02 -.529E+02 0.835E+02 0.111E+03 0.634E+02 -.870E+02 -.301E+02 -.105E+02 0.353E+01 0.281E-01 0.367E-01 -.653E-01
-.892E+02 0.270E+02 -.158E+03 0.118E+03 -.348E+02 0.177E+03 -.284E+02 0.774E+01 -.184E+02 0.315E-01 0.301E-01 0.375E-01
-.507E+02 0.117E+03 -.180E+03 0.634E+02 -.117E+03 0.212E+03 -.131E+02 0.666E+00 -.319E+02 0.922E-01 -.180E-01 -.185E-01
-.108E+03 -.620E+02 0.149E+02 0.107E+03 0.621E+02 -.148E+02 0.347E-01 -.965E-01 -.383E-02 0.313E-01 0.864E-02 -.787E-02
0.597E+02 0.384E+02 -.770E+01 -.624E+02 -.398E+02 0.780E+01 0.272E+01 0.143E+01 -.104E+00 -.145E-01 -.769E-02 -.285E-02
0.254E+02 0.556E+02 0.602E+02 -.257E+02 -.600E+02 -.637E+02 0.287E+00 0.437E+01 0.347E+01 -.467E-02 -.286E-02 -.101E-01
0.855E+02 -.364E+01 -.947E+01 -.904E+02 0.398E+01 0.120E+02 0.495E+01 -.347E+00 -.251E+01 -.134E-01 0.226E-02 -.411E-02
0.490E+02 -.245E+02 0.534E+02 -.529E+02 0.254E+02 -.571E+02 0.385E+01 -.899E+00 0.376E+01 -.232E-02 0.367E-02 -.368E-02
-.508E+02 -.161E+02 0.493E+02 0.557E+02 0.158E+02 -.518E+02 -.487E+01 0.341E+00 0.257E+01 0.622E-02 0.470E-02 -.448E-02
0.505E+01 -.716E+02 -.146E+02 -.485E+01 0.759E+02 0.179E+02 -.212E+00 -.438E+01 -.332E+01 0.126E-02 0.709E-02 -.442E-02
0.146E+02 -.707E+02 0.323E+02 -.143E+02 0.747E+02 -.362E+02 -.284E+00 -.402E+01 0.383E+01 -.401E-02 0.177E-01 -.360E-02
0.854E+02 0.921E+01 -.113E+02 -.905E+02 -.111E+02 0.113E+02 0.516E+01 0.194E+01 0.893E-02 -.193E-01 0.340E-02 0.350E-02
0.416E+02 -.565E+02 -.306E+02 -.450E+02 0.606E+02 0.319E+02 0.341E+01 -.404E+01 -.136E+01 -.249E-02 0.649E-02 0.594E-02
-.576E+02 -.400E+02 -.236E+02 0.627E+02 0.419E+02 0.237E+02 -.515E+01 -.198E+01 -.760E-01 0.727E-02 0.815E-02 0.692E-02
0.811E+01 0.300E+02 -.629E+02 -.843E+01 -.339E+02 0.668E+02 0.316E+00 0.392E+01 -.386E+01 -.488E-03 0.338E-02 0.112E-01
0.258E+02 0.802E+02 0.123E+02 -.279E+02 -.850E+02 -.122E+02 0.260E+01 0.481E+01 0.106E+00 0.480E-02 -.126E-01 -.626E-02
-.178E+01 0.321E+01 0.771E+02 0.642E+00 -.672E+00 -.822E+02 0.895E+00 -.245E+01 0.501E+01 0.127E-01 -.155E-02 -.127E-01
-.443E+02 0.455E+02 0.418E+02 0.460E+02 -.477E+02 -.445E+02 -.193E+01 0.311E+01 0.335E+01 0.917E-02 0.320E-02 -.937E-03
-.414E+02 0.351E+02 -.532E+02 0.424E+02 -.364E+02 0.566E+02 -.112E+01 0.178E+01 -.450E+01 0.127E-01 0.172E-02 -.278E-02
-.496E+02 -.300E+02 0.601E+01 0.496E+02 0.302E+02 -.611E+01 -.146E+01 -.333E+01 0.158E+00 0.199E-01 0.209E-01 -.437E-02
0.153E+03 0.187E+02 0.120E+03 -.158E+03 -.177E+02 -.125E+03 0.472E+01 -.980E+00 0.460E+01 -.314E-01 0.200E-01 -.442E-01
0.266E+02 -.125E+03 0.118E+03 -.261E+02 0.125E+03 -.118E+03 -.498E+00 -.205E+00 -.151E+00 0.300E-02 0.274E-01 -.268E-01
0.133E+03 -.114E+03 -.374E+02 -.137E+03 0.119E+03 0.391E+02 0.403E+01 -.492E+01 -.165E+01 -.479E-01 0.655E-01 0.364E-01
0.105E+02 -.919E+02 -.140E+03 -.100E+02 0.916E+02 0.140E+03 -.527E+00 0.275E+00 -.242E+00 0.141E-02 0.369E-01 0.454E-01
-.354E+02 0.159E+03 0.107E+03 0.387E+02 -.163E+03 -.112E+03 -.243E+01 0.425E+01 0.481E+01 0.727E-01 -.331E-01 -.482E-01
-.174E+03 0.628E+02 0.152E+02 0.174E+03 -.617E+02 -.146E+02 0.169E+00 -.108E+00 -.251E+00 0.703E-01 0.169E-01 -.147E-01
-----------------------------------------------------------------------------------------------
0.541E+02 0.218E+01 0.326E+02 0.000E+00 0.185E-12 0.711E-14 -.544E+02 -.242E+01 -.324E+02 0.239E+00 0.229E+00 -.167E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.33104 5.73520 6.07135 -0.022288 -0.110629 0.107402
5.44692 6.54995 4.64533 -0.013714 0.075051 -0.064473
5.49941 6.70710 7.38749 -0.000204 -0.000315 -0.045077
6.58763 4.69615 6.21118 -0.266749 0.123037 0.072917
10.17479 7.64770 5.02587 -0.002913 -0.009445 -0.005459
3.99984 5.05531 6.10941 -0.006428 0.036069 -0.005905
4.34796 5.91061 3.00422 0.010189 -0.023419 -0.004016
3.42268 6.84657 4.20099 -0.001594 -0.010446 -0.000464
3.90487 8.21365 2.15748 0.004301 0.000646 0.004300
5.65668 7.96877 2.39606 -0.004081 0.002968 -0.000534
4.72233 8.91611 3.58069 -0.005891 -0.002194 0.003672
4.62850 8.54584 6.95570 -0.002806 0.000986 0.002349
3.53834 7.35071 7.71249 0.017534 0.009234 -0.007281
4.21841 9.11674 9.35105 -0.002845 0.003505 0.003013
5.93663 8.70457 9.09726 -0.007338 -0.002820 0.005099
4.84046 7.52098 9.85583 0.001548 -0.005012 -0.000158
6.61076 2.92941 5.12852 0.497766 0.035864 0.128796
6.93067 4.39418 4.17038 -0.234216 0.081148 -0.096133
9.10536 3.17672 4.53851 -0.194794 0.900716 0.678329
8.92328 3.46714 6.34766 -0.180554 0.488745 -1.047862
9.17049 5.04441 5.24035 -1.423210 -3.173633 0.054862
4.40001 6.77409 3.69021 0.011389 0.046363 0.015242
4.68859 8.04407 2.91170 -0.003139 -0.006488 0.001133
4.57224 7.74790 7.71887 -0.022683 -0.006866 0.014695
4.91263 8.30444 9.08818 0.003871 0.006370 -0.005461
7.12371 3.91563 5.14272 0.948234 0.449939 -0.049024
8.66596 3.88257 5.31669 0.900616 1.090625 0.240040
-----------------------------------------------------------------------------------
total drift: -0.014204 -0.008654 -0.013459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.9143821440 eV
energy without entropy= -142.9421941940 energy(sigma->0) = -142.92365283
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.659 0.974 0.398 2.032
2 1.240 2.937 0.012 4.188
3 1.244 2.931 0.012 4.187
4 1.241 2.940 0.012 4.194
5 1.334 2.475 0.000 3.809
6 0.152 0.001 0.000 0.152
7 0.168 0.002 0.000 0.170
8 0.168 0.002 0.000 0.170
9 0.164 0.002 0.000 0.166
10 0.165 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.167 0.002 0.000 0.170
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.164 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.165 0.002 0.000 0.168
18 0.168 0.002 0.000 0.171
19 0.157 0.002 0.000 0.159
20 0.157 0.002 0.000 0.159
21 0.136 0.001 0.000 0.137
22 0.665 1.430 0.045 2.139
23 0.674 1.508 0.025 2.208
24 0.664 1.431 0.045 2.140
25 0.674 1.509 0.025 2.208
26 0.663 1.420 0.044 2.127
27 0.661 1.405 0.021 2.086
--------------------------------------------------
tot 12.31 20.99 0.64 33.94
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 0.000 0.002 -0.000 0.002
3 0.000 0.003 -0.000 0.003
4 0.000 0.003 -0.000 0.003
5 0.023 1.289 0.000 1.312
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 0.000 -0.000
10 0.000 0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 -0.000 0.000
20 0.000 -0.000 -0.000 0.000
21 0.000 -0.000 -0.000 0.000
22 -0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 -0.000 0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 -0.000 0.000 -0.001
--------------------------------------------------
tot 0.02 1.30 0.00 1.32
total amount of memory used by VASP MPI-rank0 222760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2270. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 610.138
User time (sec): 455.455
System time (sec): 154.683
Elapsed time (sec): 617.145
Maximum memory used (kb): 790300.
Average memory used (kb): N/A
Minor page faults: 553234
Major page faults: 0
Voluntary context switches: 98774