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 17:58:04
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 0.479 0.506- 6 1.49 3 1.64 2 1.65 4 1.65
2 0.389 0.546 0.387- 22 1.44 1 1.65
3 0.393 0.560 0.615- 24 1.44 1 1.64
4 0.471 0.392 0.517- 26 1.41 1 1.65
5 0.719 0.610 0.420-
6 0.286 0.422 0.509- 1 1.49
7 0.311 0.494 0.250- 22 1.10
8 0.245 0.571 0.350- 22 1.10
9 0.279 0.686 0.180- 23 1.10
10 0.404 0.665 0.200- 23 1.10
11 0.338 0.744 0.299- 23 1.10
12 0.331 0.713 0.580- 24 1.11
13 0.253 0.614 0.643- 24 1.11
14 0.302 0.761 0.779- 25 1.10
15 0.424 0.726 0.758- 25 1.10
16 0.346 0.628 0.821- 25 1.10
17 0.471 0.245 0.426- 26 1.12
18 0.496 0.367 0.347- 26 1.10
19 0.651 0.264 0.378- 27 1.13
20 0.637 0.290 0.530- 27 1.13
21 0.658 0.429 0.436-
22 0.315 0.565 0.307- 7 1.10 8 1.10 2 1.44 23 1.52
23 0.335 0.671 0.243- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.327 0.647 0.643- 12 1.11 13 1.11 3 1.44 25 1.52
25 0.351 0.693 0.757- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.509 0.328 0.429- 18 1.10 17 1.12 4 1.41 27 1.53
27 0.617 0.320 0.444- 19 1.13 20 1.13 26 1.53
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)
0.380902540 0.479210790 0.506033600
0.389401310 0.546274280 0.386820980
0.393211280 0.559758970 0.615346880
0.471015450 0.391753110 0.517351140
0.719308610 0.610329560 0.419953410
0.286064430 0.422048390 0.509179920
0.310795970 0.493536500 0.250014280
0.244738610 0.571338880 0.349944770
0.279265810 0.685609290 0.179858370
0.404396330 0.665175300 0.199851330
0.337565580 0.743877860 0.298654950
0.331083530 0.713190940 0.579550300
0.253136080 0.613626100 0.642575020
0.301729070 0.760654700 0.779179310
0.424464910 0.726295020 0.758033390
0.346125340 0.627656070 0.821180100
0.471005910 0.245356120 0.426279750
0.495843430 0.367400160 0.347386340
0.650575260 0.264403440 0.378430320
0.637442920 0.290469360 0.529810500
0.658044090 0.428634300 0.436457660
0.314507530 0.565440090 0.307330100
0.335213690 0.671377260 0.242709600
0.326945610 0.646706480 0.643125420
0.351336830 0.692975420 0.757227030
0.508717970 0.327710940 0.428803910
0.617178250 0.319734700 0.443593010
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)
0.38090254 0.47921079 0.50603360
0.38940131 0.54627428 0.38682098
0.39321128 0.55975897 0.61534688
0.47101545 0.39175311 0.51735114
0.71930861 0.61032956 0.41995341
0.28606443 0.42204839 0.50917992
0.31079597 0.49353650 0.25001428
0.24473861 0.57133888 0.34994477
0.27926581 0.68560929 0.17985837
0.40439633 0.66517530 0.19985133
0.33756558 0.74387786 0.29865495
0.33108353 0.71319094 0.57955030
0.25313608 0.61362610 0.64257502
0.30172907 0.76065470 0.77917931
0.42446491 0.72629502 0.75803339
0.34612534 0.62765607 0.82118010
0.47100591 0.24535612 0.42627975
0.49584343 0.36740016 0.34738634
0.65057526 0.26440344 0.37843032
0.63744292 0.29046936 0.52981050
0.65804409 0.42863430 0.43645766
0.31450753 0.56544009 0.30733010
0.33521369 0.67137726 0.24270960
0.32694561 0.64670648 0.64312542
0.35133683 0.69297542 0.75722703
0.50871797 0.32771094 0.42880391
0.61717825 0.31973470 0.44359301
position of ions in cartesian coordinates (Angst):
5.33263556 5.75052948 6.07240320
5.45161834 6.55529136 4.64185176
5.50495792 6.71710764 7.38416256
6.59421630 4.70103732 6.20821368
10.07032054 7.32395472 5.03944092
4.00490202 5.06458068 6.11015904
4.35114358 5.92243800 3.00017136
3.42634054 6.85606656 4.19933724
3.90972134 8.22731148 2.15830044
5.66154862 7.98210360 2.39821596
4.72591812 8.92653432 3.58385940
4.63516942 8.55829128 6.95460360
3.54390512 7.36351320 7.71090024
4.22420698 9.12785640 9.35015172
5.94250874 8.71554024 9.09640068
4.84575476 7.53187284 9.85416120
6.59408274 2.94427344 5.11535700
6.94180802 4.40880192 4.16863608
9.10805364 3.17284128 4.54116384
8.92420088 3.48563232 6.35772600
9.21261726 5.14361160 5.23749192
4.40310542 6.78528108 3.68796120
4.69299166 8.05652712 2.91251520
4.57723854 7.76047776 7.71750504
4.91871562 8.31570504 9.08672436
7.12205158 3.93253128 5.14564692
8.64049550 3.83681640 5.32311612
--------------------------------------------------------------------------------------------------------
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 222763. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2273. 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 1352 (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 : 996
total energy-change (2. order) : 0.4833625E+03 (-0.1838767E+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 = 2782.29306528
-Hartree energ DENC = -4993.91929089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.01819939
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00630705
eigenvalues EBANDS = -451.29096186
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.36252666 eV
energy without entropy = 483.36883371 energy(sigma->0) = 483.36462901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.4771263E+03 (-0.4522560E+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 = 2782.29306528
-Hartree energ DENC = -4993.91929089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.01819939
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01017642
eigenvalues EBANDS = -928.41338361
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.23623554 eV
energy without entropy = 6.24641196 energy(sigma->0) = 6.23962768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1524722E+03 (-0.1515068E+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 = 2782.29306528
-Hartree energ DENC = -4993.91929089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.01819939
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02305759
eigenvalues EBANDS = -1080.87272994
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.23599195 eV
energy without entropy = -146.21293436 energy(sigma->0) = -146.22830609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9819863E+01 (-0.9760350E+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 = 2782.29306528
-Hartree energ DENC = -4993.91929089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.01819939
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05045184
eigenvalues EBANDS = -1090.66519873
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.05585499 eV
energy without entropy = -156.00540316 energy(sigma->0) = -156.03903771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2535089E+00 (-0.2532238E+00)
number of electron 68.0000082 magnetization 1.4994777
augmentation part 3.6271139 magnetization -0.0746754
Broyden mixing:
rms(total) = 0.22177E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.25744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -4993.91929089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.01819939
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05015936
eigenvalues EBANDS = -1090.91900011
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.30936389 eV
energy without entropy = -156.25920453 energy(sigma->0) = -156.29264410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.1232639E+02 (-0.2772865E+01)
number of electron 68.0000075 magnetization 1.6682086
augmentation part 3.2627731 magnetization 0.1210804
Broyden mixing:
rms(total) = 0.12070E+01 rms(broyden)= 0.12032E+01
rms(prec ) = 0.13292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5124.18721194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.28449737
PAW double counting = 3308.71945399 -3303.20516612
entropy T*S EENTRO = 0.02008839
eigenvalues EBANDS = -955.32719446
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.98297862 eV
energy without entropy = -144.00306700 energy(sigma->0) = -143.98967475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) : 0.1579055E+01 (-0.4790477E+00)
number of electron 68.0000071 magnetization 1.7953034
augmentation part 3.1834190 magnetization 0.2267235
Broyden mixing:
rms(total) = 0.60654E+00 rms(broyden)= 0.60599E+00
rms(prec ) = 0.66950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
0.8800 1.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5186.23117759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.85706444
PAW double counting = 4532.25832528 -4527.07200816
entropy T*S EENTRO = 0.02260684
eigenvalues EBANDS = -894.95128832
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.40392336 eV
energy without entropy = -142.42653019 energy(sigma->0) = -142.41145897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.1456739E+00 (-0.9557122E-01)
number of electron 68.0000075 magnetization 1.8807436
augmentation part 3.1924190 magnetization 0.3172246
Broyden mixing:
rms(total) = 0.28679E+00 rms(broyden)= 0.28671E+00
rms(prec ) = 0.32611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.0901 1.0695 0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5214.87772893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.11981161
PAW double counting = 5211.89135397 -5206.69087977
entropy T*S EENTRO = 0.03838445
eigenvalues EBANDS = -867.45174490
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.25824941 eV
energy without entropy = -142.29663386 energy(sigma->0) = -142.27104423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.4522196E-01 (-0.1543076E-01)
number of electron 68.0000075 magnetization 1.9310667
augmentation part 3.1876824 magnetization 0.3664941
Broyden mixing:
rms(total) = 0.88281E-01 rms(broyden)= 0.88187E-01
rms(prec ) = 0.13012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.2627 1.2117 1.0958 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5234.40473131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.14335604
PAW double counting = 5543.19363610 -5538.01998039
entropy T*S EENTRO = 0.03653640
eigenvalues EBANDS = -848.96484237
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.30347137 eV
energy without entropy = -142.34000777 energy(sigma->0) = -142.31565017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.1353003E-01 (-0.8380085E-02)
number of electron 68.0000068 magnetization 1.9305040
augmentation part 3.1833926 magnetization 0.3573712
Broyden mixing:
rms(total) = 0.27912E+00 rms(broyden)= 0.27764E+00
rms(prec ) = 0.31827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.2167 1.3335 0.9665 0.6839 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5245.78666585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.55397813
PAW double counting = 5603.89953947 -5598.71996344
entropy T*S EENTRO = -0.00968580
eigenvalues EBANDS = -837.96675807
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31700139 eV
energy without entropy = -142.30731560 energy(sigma->0) = -142.31377280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.1852055E-01 (-0.2116017E-02)
number of electron 68.0000071 magnetization 1.9480813
augmentation part 3.1799494 magnetization 0.3778060
Broyden mixing:
rms(total) = 0.15787E+00 rms(broyden)= 0.15783E+00
rms(prec ) = 0.18488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
2.2116 1.4269 0.9707 0.7060 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5245.11654307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50175523
PAW double counting = 5590.85523370 -5585.67714798
entropy T*S EENTRO = 0.00694438
eigenvalues EBANDS = -838.58127727
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.29848085 eV
energy without entropy = -142.30542523 energy(sigma->0) = -142.30079564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2255776E-02 (-0.2705612E-02)
number of electron 68.0000072 magnetization 1.9648410
augmentation part 3.1846720 magnetization 0.3935399
Broyden mixing:
rms(total) = 0.97673E-01 rms(broyden)= 0.97350E-01
rms(prec ) = 0.11878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
2.1286 1.5863 0.7742 0.7742 0.6621 0.6621 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5248.17017051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.54815598
PAW double counting = 5584.14523521 -5578.95016285
entropy T*S EENTRO = 0.00533540
eigenvalues EBANDS = -835.59168401
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.30073662 eV
energy without entropy = -142.30607202 energy(sigma->0) = -142.30251509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.9266878E-02 (-0.2279601E-02)
number of electron 68.0000074 magnetization 1.9761849
augmentation part 3.1792960 magnetization 0.4085159
Broyden mixing:
rms(total) = 0.86476E-01 rms(broyden)= 0.85243E-01
rms(prec ) = 0.10558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.0650 1.7425 0.6933 0.6933 0.8468 0.8468 0.6018 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5251.74398993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.59457323
PAW double counting = 5571.32897817 -5566.13380098
entropy T*S EENTRO = 0.03718300
eigenvalues EBANDS = -832.10550115
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31000350 eV
energy without entropy = -142.34718650 energy(sigma->0) = -142.32239783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4110360E-03 (-0.1176939E-02)
number of electron 68.0000074 magnetization 1.9761573
augmentation part 3.1785750 magnetization 0.4078595
Broyden mixing:
rms(total) = 0.67197E-01 rms(broyden)= 0.66719E-01
rms(prec ) = 0.82734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
2.1131 1.7350 0.8103 0.7418 0.7418 0.8972 0.8972 0.6312 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5254.65047593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.65029840
PAW double counting = 5562.99439761 -5557.79088489
entropy T*S EENTRO = 0.03445926
eigenvalues EBANDS = -829.25994109
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.30959247 eV
energy without entropy = -142.34405173 energy(sigma->0) = -142.32107889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.5095598E-03 (-0.8429081E-04)
number of electron 68.0000074 magnetization 1.9849684
augmentation part 3.1780104 magnetization 0.4166649
Broyden mixing:
rms(total) = 0.66661E-01 rms(broyden)= 0.66631E-01
rms(prec ) = 0.82383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.0250 2.0250 1.0673 0.8729 0.6700 0.6700 0.6471 0.2981 0.1943 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5254.64140364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.65026106
PAW double counting = 5563.01314834 -5557.80964014
entropy T*S EENTRO = 0.03432767
eigenvalues EBANDS = -829.26833036
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.30908291 eV
energy without entropy = -142.34341058 energy(sigma->0) = -142.32052546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.9341462E-02 (-0.1069264E-02)
number of electron 68.0000073 magnetization 1.9980106
augmentation part 3.1743363 magnetization 0.4277581
Broyden mixing:
rms(total) = 0.35007E-01 rms(broyden)= 0.34516E-01
rms(prec ) = 0.47120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
2.2907 2.2907 1.0300 1.0300 0.5155 0.5155 0.6547 0.6547 0.3811 0.3811
0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5257.29162976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.72713722
PAW double counting = 5560.79456615 -5555.59510956
entropy T*S EENTRO = 0.02095821
eigenvalues EBANDS = -826.66821787
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.29974144 eV
energy without entropy = -142.32069965 energy(sigma->0) = -142.30672751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1178397E-01 (-0.5656171E-03)
number of electron 68.0000072 magnetization 2.0067717
augmentation part 3.1736757 magnetization 0.4355958
Broyden mixing:
rms(total) = 0.42036E-01 rms(broyden)= 0.41810E-01
rms(prec ) = 0.52699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.5357 2.5357 1.3464 1.3464 0.9257 0.5999 0.5999 0.6939 0.6071 0.2856
0.2328 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5261.29718857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.77674986
PAW double counting = 5548.21587575 -5543.00765373
entropy T*S EENTRO = 0.01478346
eigenvalues EBANDS = -822.72664634
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31152541 eV
energy without entropy = -142.32630887 energy(sigma->0) = -142.31645323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.4960942E-02 (-0.6921940E-03)
number of electron 68.0000072 magnetization 2.0068509
augmentation part 3.1733019 magnetization 0.4360966
Broyden mixing:
rms(total) = 0.35144E-01 rms(broyden)= 0.34991E-01
rms(prec ) = 0.40997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
2.5340 2.5340 1.3652 1.3652 0.9261 0.6066 0.6066 0.7002 0.6034 0.2896
0.2321 0.2321 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5264.99653987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82957003
PAW double counting = 5544.19017481 -5538.97525601
entropy T*S EENTRO = 0.01816823
eigenvalues EBANDS = -819.09515769
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31648635 eV
energy without entropy = -142.33465458 energy(sigma->0) = -142.32254243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.3035309E-02 (-0.1912642E-03)
number of electron 68.0000072 magnetization 2.0075128
augmentation part 3.1730895 magnetization 0.4369026
Broyden mixing:
rms(total) = 0.35430E-01 rms(broyden)= 0.35350E-01
rms(prec ) = 0.40329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.6486 2.6486 1.4361 1.5136 1.3064 0.9778 0.5781 0.5781 0.7063 0.6129
0.6129 0.2820 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5265.85575089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83734552
PAW double counting = 5544.76282795 -5539.54775005
entropy T*S EENTRO = 0.01919239
eigenvalues EBANDS = -818.24794075
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31952166 eV
energy without entropy = -142.33871406 energy(sigma->0) = -142.32591913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1887413E-02 (-0.2870929E-04)
number of electron 68.0000072 magnetization 2.0095584
augmentation part 3.1728956 magnetization 0.4388909
Broyden mixing:
rms(total) = 0.36432E-01 rms(broyden)= 0.36429E-01
rms(prec ) = 0.41723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.5823 2.9485 2.6562 1.7970 1.2381 0.5667 0.5667 0.8841 0.7013 0.7013
0.7480 0.6184 0.2824 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5265.86544408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.84133598
PAW double counting = 5544.56478075 -5539.34964105
entropy T*S EENTRO = 0.01886754
eigenvalues EBANDS = -818.24008755
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31763425 eV
energy without entropy = -142.33650179 energy(sigma->0) = -142.32392343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.3245289E-02 (-0.3077609E-03)
number of electron 68.0000072 magnetization 2.0090200
augmentation part 3.1730338 magnetization 0.4385501
Broyden mixing:
rms(total) = 0.29950E-01 rms(broyden)= 0.29838E-01
rms(prec ) = 0.34020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
3.6856 3.0835 2.4244 1.9387 1.2543 0.9937 0.9937 0.5674 0.5674 0.7954
0.6552 0.6068 0.6068 0.2824 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5266.31449686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.85178200
PAW double counting = 5545.28448429 -5540.06797303
entropy T*S EENTRO = 0.02027760
eigenvalues EBANDS = -817.80101712
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31438896 eV
energy without entropy = -142.33466656 energy(sigma->0) = -142.32114816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3347028E-02 (-0.6021750E-03)
number of electron 68.0000072 magnetization 2.0057096
augmentation part 3.1731734 magnetization 0.4353525
Broyden mixing:
rms(total) = 0.26261E-01 rms(broyden)= 0.25889E-01
rms(prec ) = 0.28866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
4.7352 3.4621 2.4171 2.0586 1.7629 1.0934 1.0934 0.5691 0.5691 0.9521
0.6332 0.6332 0.6919 0.6406 0.2824 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5267.63385763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.85974943
PAW double counting = 5546.05601269 -5540.83970657
entropy T*S EENTRO = 0.02189687
eigenvalues EBANDS = -816.49438493
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.31773599 eV
energy without entropy = -142.33963285 energy(sigma->0) = -142.32503494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6444745E-02 (-0.4257088E-03)
number of electron 68.0000072 magnetization 2.0021360
augmentation part 3.1738046 magnetization 0.4314654
Broyden mixing:
rms(total) = 0.32076E-01 rms(broyden)= 0.31736E-01
rms(prec ) = 0.35327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
5.0541 3.4852 2.5660 2.1176 1.7262 1.1957 1.0880 1.0880 0.5695 0.5695
0.6861 0.6861 0.6742 0.6742 0.6180 0.2824 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.52372438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.85585363
PAW double counting = 5546.54340393 -5541.32750918
entropy T*S EENTRO = 0.02011890
eigenvalues EBANDS = -815.60487778
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.32418073 eV
energy without entropy = -142.34429964 energy(sigma->0) = -142.33088703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.4928097E-02 (-0.8277263E-04)
number of electron 68.0000072 magnetization 2.0005384
augmentation part 3.1738179 magnetization 0.4299167
Broyden mixing:
rms(total) = 0.25805E-01 rms(broyden)= 0.25749E-01
rms(prec ) = 0.27992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
5.7861 3.4323 2.5412 2.2247 1.7374 1.7374 1.1469 1.1469 0.5692 0.5692
0.7605 0.7605 0.7512 0.6310 0.6310 0.6273 0.2824 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.74119220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.84325229
PAW double counting = 5546.26277675 -5541.04827920
entropy T*S EENTRO = 0.02069253
eigenvalues EBANDS = -815.37891315
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.32910883 eV
energy without entropy = -142.34980136 energy(sigma->0) = -142.33600634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2207826E-02 (-0.5253469E-04)
number of electron 68.0000072 magnetization 2.0000504
augmentation part 3.1734424 magnetization 0.4294198
Broyden mixing:
rms(total) = 0.25933E-01 rms(broyden)= 0.25926E-01
rms(prec ) = 0.28125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
6.2111 3.3975 2.3140 2.3140 1.9084 1.9084 1.1624 1.1624 0.9373 0.9373
0.5692 0.5692 0.7688 0.6483 0.6483 0.6404 0.6320 0.2824 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.92843686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83952818
PAW double counting = 5545.79850353 -5540.58403755
entropy T*S EENTRO = 0.02059510
eigenvalues EBANDS = -815.19002322
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33131665 eV
energy without entropy = -142.35191175 energy(sigma->0) = -142.33818169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1072462E-02 (-0.3938323E-04)
number of electron 68.0000072 magnetization 1.9995527
augmentation part 3.1729126 magnetization 0.4289731
Broyden mixing:
rms(total) = 0.27673E-01 rms(broyden)= 0.27661E-01
rms(prec ) = 0.30024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
6.6337 3.3743 2.5267 2.4160 1.9503 1.9503 1.1946 1.1946 1.2030 1.0729
0.5693 0.5693 0.7489 0.7489 0.6438 0.6438 0.6607 0.6252 0.2824 0.2483
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.98458863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83886938
PAW double counting = 5545.65474428 -5540.43969959
entropy T*S EENTRO = 0.02059695
eigenvalues EBANDS = -815.13486567
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33238912 eV
energy without entropy = -142.35298607 energy(sigma->0) = -142.33925477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1008614E-02 (-0.2379858E-04)
number of electron 68.0000072 magnetization 1.9993003
augmentation part 3.1728062 magnetization 0.4287588
Broyden mixing:
rms(total) = 0.28829E-01 rms(broyden)= 0.28819E-01
rms(prec ) = 0.31305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
6.9479 3.3649 2.8601 2.4016 1.9803 1.9803 1.4384 1.4384 1.2233 1.0408
0.5692 0.5692 0.8705 0.7921 0.7921 0.6374 0.6374 0.6249 0.6249 0.2483
0.2483 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.01261648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83693955
PAW double counting = 5545.81312280 -5540.59752286
entropy T*S EENTRO = 0.02062178
eigenvalues EBANDS = -815.10649668
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33339773 eV
energy without entropy = -142.35401951 energy(sigma->0) = -142.34027166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.8403268E-03 (-0.9888015E-05)
number of electron 68.0000072 magnetization 1.9994856
augmentation part 3.1727762 magnetization 0.4289242
Broyden mixing:
rms(total) = 0.29305E-01 rms(broyden)= 0.29302E-01
rms(prec ) = 0.31877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
7.2606 3.3609 2.9529 2.5985 2.5985 2.3814 1.7156 1.4361 1.1487 1.1487
0.5692 0.5692 0.2483 0.2483 0.2824 0.8837 0.8837 0.6490 0.6490 0.7553
0.6858 0.6328 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.04205865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83612844
PAW double counting = 5546.22841562 -5541.01294406
entropy T*S EENTRO = 0.02047866
eigenvalues EBANDS = -815.07681222
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33423806 eV
energy without entropy = -142.35471671 energy(sigma->0) = -142.34106428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.7443198E-03 (-0.1099963E-04)
number of electron 68.0000072 magnetization 1.9997576
augmentation part 3.1727778 magnetization 0.4291720
Broyden mixing:
rms(total) = 0.30216E-01 rms(broyden)= 0.30209E-01
rms(prec ) = 0.32918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
7.5559 3.3599 3.1582 3.1582 2.8226 2.2581 1.9223 1.4256 1.1289 1.1289
0.5692 0.5692 0.9458 0.9458 0.2483 0.2483 0.2824 0.7156 0.7156 0.6354
0.6354 0.6611 0.6611 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.07946341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83611794
PAW double counting = 5546.32050888 -5541.10531862
entropy T*S EENTRO = 0.02034884
eigenvalues EBANDS = -815.03973016
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33498238 eV
energy without entropy = -142.35533122 energy(sigma->0) = -142.34176532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1918382E-03 (-0.6815893E-05)
number of electron 68.0000072 magnetization 1.9999263
augmentation part 3.1727376 magnetization 0.4293202
Broyden mixing:
rms(total) = 0.30916E-01 rms(broyden)= 0.30909E-01
rms(prec ) = 0.33709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
7.6511 3.3596 3.4703 3.4703 2.7011 2.2437 1.8715 1.4836 1.1388 1.1388
0.5692 0.5692 0.8918 0.8918 0.2483 0.2483 0.2824 0.7142 0.7142 0.6558
0.6558 0.6902 0.6902 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.10170523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83647388
PAW double counting = 5546.19081253 -5540.97561623
entropy T*S EENTRO = 0.02027402
eigenvalues EBANDS = -815.01796734
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33517422 eV
energy without entropy = -142.35544823 energy(sigma->0) = -142.34193222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.2966673E-04 (-0.3633398E-05)
number of electron 68.0000072 magnetization 2.0001015
augmentation part 3.1726784 magnetization 0.4294796
Broyden mixing:
rms(total) = 0.31131E-01 rms(broyden)= 0.31127E-01
rms(prec ) = 0.33913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.6718 3.3596 3.5906 3.5906 2.6813 2.2666 1.8034 1.4970 1.1447 1.1447
0.7945 0.7945 0.5692 0.5692 0.8838 0.8838 0.2483 0.2483 0.2824 0.6596
0.6596 0.6887 0.6887 0.6246 0.6246 0.5563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.11015408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83685459
PAW double counting = 5546.15358100 -5540.93852358
entropy T*S EENTRO = 0.02026888
eigenvalues EBANDS = -815.00978485
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33520388 eV
energy without entropy = -142.35547276 energy(sigma->0) = -142.34196017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.1335334E-03 (-0.5854080E-05)
number of electron 68.0000072 magnetization 2.0001707
augmentation part 3.1725938 magnetization 0.4295261
Broyden mixing:
rms(total) = 0.31800E-01 rms(broyden)= 0.31795E-01
rms(prec ) = 0.34655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
7.8713 4.3019 4.3019 3.3594 2.7226 2.3075 1.6568 1.6568 1.6382 1.4883
1.1452 1.1452 0.5692 0.5692 0.9461 0.9461 0.2483 0.2483 0.2824 0.7470
0.7470 0.6404 0.6404 0.7133 0.6530 0.6272 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.12443087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83731864
PAW double counting = 5546.10316386 -5540.88821116
entropy T*S EENTRO = 0.02022240
eigenvalues EBANDS = -814.99595445
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33533742 eV
energy without entropy = -142.35555982 energy(sigma->0) = -142.34207822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) : 0.1368974E-04 (-0.3561019E-05)
number of electron 68.0000072 magnetization 2.0002065
augmentation part 3.1725563 magnetization 0.4295575
Broyden mixing:
rms(total) = 0.32095E-01 rms(broyden)= 0.32092E-01
rms(prec ) = 0.34953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
8.0609 6.1818 6.1818 3.3592 2.7073 2.3874 2.0569 2.0569 1.5663 1.5663
1.1217 1.1217 0.9964 0.9964 0.5692 0.5692 0.2483 0.2483 0.2824 0.8011
0.8011 0.6458 0.6458 0.7279 0.6798 0.6324 0.6324 0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.13215450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83749506
PAW double counting = 5546.05011534 -5540.83522096
entropy T*S EENTRO = 0.02026543
eigenvalues EBANDS = -814.98837825
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33532373 eV
energy without entropy = -142.35558916 energy(sigma->0) = -142.34207887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2452224E-03 (-0.1408422E-04)
number of electron 68.0000072 magnetization 2.0002121
augmentation part 3.1724570 magnetization 0.4295279
Broyden mixing:
rms(total) = 0.32950E-01 rms(broyden)= 0.32939E-01
rms(prec ) = 0.35885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
9.7267 7.7032 7.7032 3.3592 2.6954 2.4674 2.1765 2.1765 1.7329 1.4762
1.1041 1.1041 1.0450 1.0450 0.5692 0.5692 0.2483 0.2483 0.2824 0.8322
0.8322 0.6460 0.6460 0.6685 0.6685 0.6849 0.6446 0.6058 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.14526481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83787014
PAW double counting = 5546.06869411 -5540.85395671
entropy T*S EENTRO = 0.02020583
eigenvalues EBANDS = -814.97567166
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33556895 eV
energy without entropy = -142.35577478 energy(sigma->0) = -142.34230422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1275898E-03 (-0.3528200E-05)
number of electron 68.0000072 magnetization 2.0001969
augmentation part 3.1724111 magnetization 0.4295052
Broyden mixing:
rms(total) = 0.33388E-01 rms(broyden)= 0.33384E-01
rms(prec ) = 0.36359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
13.6742 7.5110 7.5110 3.3592 2.6572 2.5335 2.2117 2.2117 1.7445 1.4710
1.1045 1.1045 1.0304 1.0304 0.5692 0.5692 0.2483 0.2483 0.8589 0.8589
0.2824 0.7091 0.7091 0.6374 0.6374 0.6764 0.6764 0.6223 0.6223 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.15093943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83818771
PAW double counting = 5546.07197055 -5540.85726782
entropy T*S EENTRO = 0.02019847
eigenvalues EBANDS = -814.97014500
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33544136 eV
energy without entropy = -142.35563982 energy(sigma->0) = -142.34217418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.3202392E-04 (-0.4503666E-05)
number of electron 68.0000072 magnetization 2.0002456
augmentation part 3.1723400 magnetization 0.4295416
Broyden mixing:
rms(total) = 0.33970E-01 rms(broyden)= 0.33965E-01
rms(prec ) = 0.36994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
10.9359 7.3668 7.3668 3.3592 2.6464 2.5237 2.1406 2.1406 1.2751 1.7379
1.4574 1.1053 1.1053 1.0402 1.0402 0.5692 0.5692 0.2483 0.2483 0.8750
0.8750 0.2824 0.7187 0.7187 0.6407 0.6407 0.6943 0.6594 0.6242 0.6242
0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.15742101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83854035
PAW double counting = 5546.07897685 -5540.86434504
entropy T*S EENTRO = 0.02017744
eigenvalues EBANDS = -814.96395613
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33547338 eV
energy without entropy = -142.35565082 energy(sigma->0) = -142.34219920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.1264354E-02 (-0.5728360E-04)
number of electron 68.0000072 magnetization 2.0002314
augmentation part 3.1725402 magnetization 0.4296069
Broyden mixing:
rms(total) = 0.32201E-01 rms(broyden)= 0.32172E-01
rms(prec ) = 0.34981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
14.4195 7.6618 7.6618 3.3591 2.5885 2.5885 2.2452 2.2452 1.7553 1.4627
1.0539 1.0539 1.1088 1.1088 1.0410 1.0410 0.5692 0.5692 0.2483 0.2483
0.2824 0.8839 0.8839 0.6412 0.6412 0.7092 0.7092 0.7155 0.6538 0.6239
0.6239 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.13266377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83808761
PAW double counting = 5546.05775107 -5540.84283444
entropy T*S EENTRO = 0.02032329
eigenvalues EBANDS = -814.98742695
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33420903 eV
energy without entropy = -142.35453232 energy(sigma->0) = -142.34098346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.8543475E-03 (-0.3425098E-05)
number of electron 68.0000072 magnetization 2.0002401
augmentation part 3.1725459 magnetization 0.4295854
Broyden mixing:
rms(total) = 0.32306E-01 rms(broyden)= 0.32306E-01
rms(prec ) = 0.35165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
9.8221 6.0239 6.0239 4.4305 3.3583 2.6005 2.5254 1.9929 1.9929 1.3380
1.6033 1.6033 1.0562 1.0562 1.1219 1.1219 0.5692 0.5692 0.2483 0.2483
0.9126 0.9126 0.2824 0.7336 0.7336 0.7362 0.6420 0.6420 0.6566 0.6204
0.6204 0.5832 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.13568515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83771502
PAW double counting = 5546.06678130 -5540.85191318
entropy T*S EENTRO = 0.02025844
eigenvalues EBANDS = -814.98477396
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33506338 eV
energy without entropy = -142.35532182 energy(sigma->0) = -142.34181619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.7140103E-03 (-0.3332993E-04)
number of electron 68.0000072 magnetization 2.0001689
augmentation part 3.1726683 magnetization 0.4295802
Broyden mixing:
rms(total) = 0.30553E-01 rms(broyden)= 0.30531E-01
rms(prec ) = 0.33159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
11.5482 9.4634 5.2557 5.2557 3.3589 2.8755 2.3876 1.4982 1.9966 1.9966
1.6140 1.4638 1.1314 1.1314 1.0501 1.0501 0.5692 0.5692 0.2483 0.2483
0.2824 0.9006 0.9006 0.8277 0.8277 0.6435 0.6435 0.7213 0.7213 0.6349
0.6349 0.6134 0.6134 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.11588121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83716206
PAW double counting = 5546.04077717 -5540.82569841
entropy T*S EENTRO = 0.02043550
eigenvalues EBANDS = -815.00369864
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33434937 eV
energy without entropy = -142.35478486 energy(sigma->0) = -142.34116120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.3842607E-03 (-0.5193325E-05)
number of electron 68.0000072 magnetization 2.0000948
augmentation part 3.1726929 magnetization 0.4295189
Broyden mixing:
rms(total) = 0.29892E-01 rms(broyden)= 0.29887E-01
rms(prec ) = 0.32470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
16.5173 9.4224 4.6917 4.6917 3.3588 2.9588 1.8457 2.4018 1.9839 1.9839
1.5405 1.5405 1.0115 1.0115 1.1319 1.1319 1.0332 1.0332 0.5692 0.5692
0.2483 0.2483 0.2824 0.8987 0.8987 0.6414 0.6414 0.7157 0.7157 0.6719
0.6719 0.6087 0.6302 0.6302 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.10878673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83637763
PAW double counting = 5546.01334895 -5540.79807774
entropy T*S EENTRO = 0.02052679
eigenvalues EBANDS = -815.01067670
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33473363 eV
energy without entropy = -142.35526042 energy(sigma->0) = -142.34157589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3236703E-03 (-0.8863141E-06)
number of electron 68.0000072 magnetization 2.0000740
augmentation part 3.1727133 magnetization 0.4295062
Broyden mixing:
rms(total) = 0.29610E-01 rms(broyden)= 0.29610E-01
rms(prec ) = 0.32138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
16.0963 9.4669 4.4481 4.4481 3.3586 2.9501 2.1690 2.4168 1.9806 1.9806
1.5464 1.5464 1.1497 1.1497 1.1226 1.1226 1.0365 1.0365 0.5692 0.5692
0.2483 0.2483 0.8970 0.8970 0.2824 0.6959 0.6959 0.6421 0.6421 0.7003
0.7003 0.6268 0.6268 0.6079 0.5136 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.09946390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83566616
PAW double counting = 5545.97505247 -5540.75959439
entropy T*S EENTRO = 0.02061091
eigenvalues EBANDS = -815.01988270
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33505730 eV
energy without entropy = -142.35566821 energy(sigma->0) = -142.34192760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1275340E-03 (-0.7879323E-06)
number of electron 68.0000072 magnetization 2.0000499
augmentation part 3.1727070 magnetization 0.4294762
Broyden mixing:
rms(total) = 0.29704E-01 rms(broyden)= 0.29704E-01
rms(prec ) = 0.32227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
14.5210 9.4273 3.3572 3.9878 3.9878 2.9134 2.6276 2.6276 2.0604 2.0604
1.5988 1.5988 1.5534 1.5534 1.0484 1.0484 1.1072 1.1072 0.5692 0.5692
0.2483 0.2483 0.2824 0.8980 0.8980 0.7993 0.7993 0.6422 0.6422 0.7029
0.7029 0.6786 0.6786 0.6239 0.6239 0.5912 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.09997202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83561416
PAW double counting = 5545.96546864 -5540.75002475
entropy T*S EENTRO = 0.02062865
eigenvalues EBANDS = -815.01945366
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33518483 eV
energy without entropy = -142.35581348 energy(sigma->0) = -142.34206105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.1357675E-03 (-0.2500094E-05)
number of electron 68.0000072 magnetization 2.0000548
augmentation part 3.1726643 magnetization 0.4294619
Broyden mixing:
rms(total) = 0.30101E-01 rms(broyden)= 0.30099E-01
rms(prec ) = 0.32667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
13.4854 9.4304 3.3531 3.1975 3.9414 3.9414 2.6052 2.6052 2.0729 2.0729
1.7292 1.7292 1.5503 1.5503 1.0500 1.0500 1.1066 1.1066 0.5692 0.5692
0.2483 0.2483 0.8958 0.8958 0.8202 0.8202 0.2824 0.6421 0.6421 0.7029
0.7029 0.6784 0.6784 0.6244 0.6244 0.5921 0.1857 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.10237165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83568126
PAW double counting = 5545.95472722 -5540.73931057
entropy T*S EENTRO = 0.02060439
eigenvalues EBANDS = -815.01720541
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33532060 eV
energy without entropy = -142.35592499 energy(sigma->0) = -142.34218873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3395167E-03 (-0.1736792E-05)
number of electron 68.0000072 magnetization 2.0000548
augmentation part 3.1726865 magnetization 0.4294787
Broyden mixing:
rms(total) = 0.29837E-01 rms(broyden)= 0.29837E-01
rms(prec ) = 0.32369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7883
9.7705 9.4421 5.0972 3.3603 3.9494 3.9494 2.3085 2.3085 2.5366 2.5366
2.0516 2.0516 1.5352 1.5352 1.0490 1.0490 1.1086 1.1086 0.5692 0.5692
0.2483 0.2483 0.2824 0.8608 0.8608 0.8913 0.8913 0.6323 0.6323 0.6425
0.6425 0.6877 0.6877 0.7062 0.6810 0.6279 0.6279 0.5914 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.09834745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83569711
PAW double counting = 5545.94849760 -5540.73302997
entropy T*S EENTRO = 0.02062938
eigenvalues EBANDS = -815.02098192
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33498108 eV
energy without entropy = -142.35561046 energy(sigma->0) = -142.34185754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8107381E-04 (-0.4728155E-07)
number of electron 68.0000072 magnetization 2.0000550
augmentation part 3.1726941 magnetization 0.4294761
Broyden mixing:
rms(total) = 0.29802E-01 rms(broyden)= 0.29802E-01
rms(prec ) = 0.32335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
9.4332 6.9759 6.9759 3.3601 3.9835 3.9835 2.4772 2.4772 2.5330 2.5330
2.0430 2.0430 1.5286 1.5286 1.0450 1.0450 1.1160 1.1160 0.5692 0.5692
0.2483 0.2483 0.0358 0.8666 0.8666 0.2824 0.8892 0.8892 0.6880 0.6880
0.6426 0.6426 0.6877 0.6877 0.6897 0.6897 0.6276 0.6276 0.5913 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.09843521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83564991
PAW double counting = 5545.94867486 -5540.73320811
entropy T*S EENTRO = 0.02062739
eigenvalues EBANDS = -815.02092516
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33506216 eV
energy without entropy = -142.35568955 energy(sigma->0) = -142.34193795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.2779401E-04 (-0.1040077E-07)
number of electron 68.0000072 magnetization 2.0000431
augmentation part 3.1726958 magnetization 0.4294631
Broyden mixing:
rms(total) = 0.29815E-01 rms(broyden)= 0.29815E-01
rms(prec ) = 0.32349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
9.4942 8.9413 4.4190 3.3610 3.8700 3.8700 2.5809 2.5809 2.4995 2.4995
2.0515 2.0515 1.5582 1.5582 0.3966 0.3966 1.0623 1.0623 1.1110 1.1110
0.5692 0.5692 0.2483 0.2483 0.8514 0.8514 0.9015 0.9015 0.2824 0.6303
0.6303 0.6428 0.6428 0.7187 0.7187 0.6621 0.6621 0.6279 0.6279 0.5927
0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.09867417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83564854
PAW double counting = 5545.95116367 -5540.73569877
entropy T*S EENTRO = 0.02062610
eigenvalues EBANDS = -815.02070948
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33508995 eV
energy without entropy = -142.35571605 energy(sigma->0) = -142.34196532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) : 0.1292153E-03 (-0.1598291E-05)
number of electron 68.0000072 magnetization 2.0000261
augmentation part 3.1727967 magnetization 0.4294611
Broyden mixing:
rms(total) = 0.29160E-01 rms(broyden)= 0.29159E-01
rms(prec ) = 0.31612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
20.3161 9.4875 3.3591 3.8671 3.8671 2.2721 2.2721 2.4919 2.4919 2.5897
2.4026 2.2449 2.2449 1.5671 1.5671 0.2335 1.0844 1.0844 1.1136 1.1136
0.5692 0.5692 0.2483 0.2483 0.8775 0.8775 0.8913 0.8913 0.2824 0.6146
0.6146 0.7195 0.7195 0.6422 0.6422 0.6597 0.6597 0.6315 0.6315 0.6004
0.4875 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.08805826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83503142
PAW double counting = 5545.82231225 -5540.60676286
entropy T*S EENTRO = 0.02069760
eigenvalues EBANDS = -815.03073505
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33496073 eV
energy without entropy = -142.35565834 energy(sigma->0) = -142.34185994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.1364141E-02 (-0.1136649E-03)
number of electron 68.0000072 magnetization 2.0000292
augmentation part 3.1732938 magnetization 0.4295677
Broyden mixing:
rms(total) = 0.25059E-01 rms(broyden)= 0.24959E-01
rms(prec ) = 0.26919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2497
33.5306 9.2674 3.3592 4.7215 4.7215 2.3833 2.3833 2.8549 2.5011 2.3752
2.3752 2.2095 2.2095 1.3993 1.3993 0.2312 1.1160 1.1160 1.0795 1.0795
1.0048 1.0048 0.5692 0.5692 0.2483 0.2483 0.2824 0.7991 0.7991 0.6192
0.6192 0.7549 0.7549 0.6431 0.6431 0.6911 0.6911 0.6196 0.6196 0.6041
0.6124 0.6124 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.04049962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83299016
PAW double counting = 5545.50896982 -5540.29302406
entropy T*S EENTRO = 0.02110186
eigenvalues EBANDS = -815.07568890
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33359659 eV
energy without entropy = -142.35469845 energy(sigma->0) = -142.34063055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.3617768E-04 (-0.8475445E-04)
number of electron 68.0000072 magnetization 2.0000163
augmentation part 3.1736665 magnetization 0.4295830
Broyden mixing:
rms(total) = 0.21575E-01 rms(broyden)= 0.21455E-01
rms(prec ) = 0.23088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2696
36.0847 9.2196 3.3592 4.7529 4.7529 2.3956 2.3956 3.1915 2.4398 2.3977
2.3977 2.1884 2.1884 1.3737 1.3737 0.2312 1.1028 1.1028 1.0763 1.0763
0.9900 0.9900 0.5692 0.5692 0.2483 0.2483 0.2824 0.7913 0.7913 0.6520
0.6520 0.7415 0.7415 0.6439 0.6439 0.6957 0.6957 0.6180 0.6180 0.6050
0.6183 0.6183 0.4138 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5269.00551995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.83092637
PAW double counting = 5545.33717513 -5540.12094299
entropy T*S EENTRO = 0.02133709
eigenvalues EBANDS = -815.10916258
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33363277 eV
energy without entropy = -142.35496986 energy(sigma->0) = -142.34074514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.9063215E-03 (-0.9631007E-05)
number of electron 68.0000072 magnetization 1.9999879
augmentation part 3.1737885 magnetization 0.4295806
Broyden mixing:
rms(total) = 0.20401E-01 rms(broyden)= 0.20378E-01
rms(prec ) = 0.21940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3389
35.9317 9.2114 4.8628 4.8628 3.3631 2.0411 2.0411 3.2047 2.6936 2.0603
2.0603 2.2608 0.3003 1.3230 0.3892 0.3892 0.5712 0.5712 0.0711 1.0973
1.0973 1.1276 1.1276 0.6303 0.6303 0.8427 0.8427 0.4847 0.4847 0.6398
0.6398 0.8077 0.4309 0.6765 0.6765 0.6320 0.6320 0.5975 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.99314265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82956153
PAW double counting = 5545.28088563 -5540.06448924
entropy T*S EENTRO = 0.02135972
eigenvalues EBANDS = -815.12126823
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33453909 eV
energy without entropy = -142.35589882 energy(sigma->0) = -142.34165900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.5025062E-03 (-0.1327079E-05)
number of electron 68.0000072 magnetization 1.9999834
augmentation part 3.1737782 magnetization 0.4295758
Broyden mixing:
rms(total) = 0.20225E-01 rms(broyden)= 0.20224E-01
rms(prec ) = 0.21754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3132
35.5739 9.3165 5.1952 5.1952 3.4885 1.8870 3.3645 1.3054 2.5839 2.0718
2.0718 2.1257 1.0284 1.0284 0.2408 1.4895 0.5347 0.5347 1.1083 1.1083
1.1033 1.1033 0.1859 0.1859 0.6287 0.6287 0.8541 0.8541 0.3654 0.6668
0.6668 0.5279 0.5279 0.7680 0.7160 0.7160 0.6041 0.6041 0.6368 0.6368
0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.99070070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82905905
PAW double counting = 5545.30282806 -5540.08642433
entropy T*S EENTRO = 0.02143621
eigenvalues EBANDS = -815.12379405
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33504160 eV
energy without entropy = -142.35647781 energy(sigma->0) = -142.34218700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) : 0.9966642E-04 (-0.1898209E-05)
number of electron 68.0000072 magnetization 1.9999659
augmentation part 3.1738802 magnetization 0.4295716
Broyden mixing:
rms(total) = 0.19520E-01 rms(broyden)= 0.19518E-01
rms(prec ) = 0.20944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4861
42.4171 9.2675 5.8096 5.8096 3.5198 3.5742 1.6720 1.6720 2.0862 2.0862
2.2685 2.2685 1.3610 1.3610 0.3009 0.5199 0.5199 1.2519 1.1907 1.1907
1.1135 1.1135 0.1352 0.3045 0.3045 0.8585 0.8585 0.6183 0.6183 0.7510
0.7510 0.5406 0.5406 0.8127 0.4577 0.6851 0.6851 0.5775 0.6459 0.6459
0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.97997063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82845367
PAW double counting = 5545.35122523 -5540.13469807
entropy T*S EENTRO = 0.02155450
eigenvalues EBANDS = -815.13406079
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33494193 eV
energy without entropy = -142.35649643 energy(sigma->0) = -142.34212677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.4139381E-03 (-0.3564904E-04)
number of electron 68.0000073 magnetization 1.9999602
augmentation part 3.1743092 magnetization 0.4295700
Broyden mixing:
rms(total) = 0.16959E-01 rms(broyden)= 0.16928E-01
rms(prec ) = 0.18032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5468
45.5551 9.2189 6.4162 6.4162 3.5190 3.7969 2.0027 1.1926 2.4700 2.4700
2.0463 2.0463 1.2742 1.2742 0.3584 1.2206 1.2206 0.5099 0.5099 1.0646
1.0646 0.1671 1.0299 1.0299 0.3122 0.3122 0.7603 0.7603 0.6062 0.6062
0.8599 0.8599 0.4862 0.4862 0.5579 0.5579 0.6705 0.6705 0.6330 0.6330
0.5968 0.6350 0.6350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.94604998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82640675
PAW double counting = 5545.42088641 -5540.20407564
entropy T*S EENTRO = 0.02175530
eigenvalues EBANDS = -815.16600499
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33452799 eV
energy without entropy = -142.35628330 energy(sigma->0) = -142.34177976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.8865814E-04 (-0.2503692E-04)
number of electron 68.0000073 magnetization 1.9999624
augmentation part 3.1745516 magnetization 0.4295684
Broyden mixing:
rms(total) = 0.15111E-01 rms(broyden)= 0.15081E-01
rms(prec ) = 0.15990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5417
46.5424 9.1362 6.4251 6.4251 3.6662 3.9639 2.1278 2.5909 2.5909 1.1346
2.0047 2.0047 1.2821 1.2821 0.2405 0.6526 0.6526 1.2186 1.2186 0.1006
1.0399 1.0399 0.5223 0.5223 1.1566 0.5728 0.5728 0.9475 0.9475 0.3886
0.3886 0.7237 0.7237 0.8145 0.6156 0.6156 0.6871 0.6871 0.4970 0.6411
0.6411 0.5840 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.92539690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82492999
PAW double counting = 5545.39987982 -5540.18289493
entropy T*S EENTRO = 0.02183361
eigenvalues EBANDS = -815.18552241
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33461665 eV
energy without entropy = -142.35645027 energy(sigma->0) = -142.34189452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2840088E-03 (-0.4097610E-05)
number of electron 68.0000073 magnetization 1.9999559
augmentation part 3.1746208 magnetization 0.4295773
Broyden mixing:
rms(total) = 0.14420E-01 rms(broyden)= 0.14414E-01
rms(prec ) = 0.15245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
15.2284 6.0911 6.0911 3.4849 3.6002 3.6002 2.6632 2.6632 2.0294 1.7907
1.7907 0.9480 0.9480 1.2733 1.2733 1.3058 1.3058 1.0092 1.0092 0.1898
0.1898 0.0698 0.5725 0.5725 0.9358 0.3814 0.3814 0.5660 0.5660 0.7398
0.7398 0.4520 0.7897 0.7185 0.5667 0.6397 0.6397 0.6173 0.6586 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.91595467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82415181
PAW double counting = 5545.37753783 -5540.16045992
entropy T*S EENTRO = 0.02189698
eigenvalues EBANDS = -815.19462686
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33490066 eV
energy without entropy = -142.35679765 energy(sigma->0) = -142.34219966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1344876E-02 (-0.1871921E-03)
number of electron 68.0000073 magnetization 1.9999748
augmentation part 3.1753730 magnetization 0.4296122
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11257E-01
rms(prec ) = 0.11720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
14.2052 5.7852 5.7852 4.1224 4.1224 3.5037 2.6158 2.6158 2.0573 1.9294
1.9294 0.8882 0.8882 1.0746 1.0746 1.2913 1.2913 0.0969 0.1805 0.1805
1.3171 1.3171 0.3282 0.3282 0.6090 0.6090 0.9497 0.5761 0.5761 0.7840
0.7840 0.5018 0.5018 0.7672 0.5511 0.7072 0.6640 0.6640 0.6588 0.6197
0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85284785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82144773
PAW double counting = 5545.23019298 -5540.01245711
entropy T*S EENTRO = 0.02181647
eigenvalues EBANDS = -815.25426216
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33355579 eV
energy without entropy = -142.35537225 energy(sigma->0) = -142.34082794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.9746584E-03 (-0.1316360E-04)
number of electron 68.0000073 magnetization 1.9999642
augmentation part 3.1753889 magnetization 0.4295970
Broyden mixing:
rms(total) = 0.10392E-01 rms(broyden)= 0.10338E-01
rms(prec ) = 0.10765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
14.1668 5.7500 5.7500 4.1276 4.1276 3.4968 2.6381 2.6381 2.1378 2.1378
2.0408 1.1484 1.1484 1.3099 1.3099 0.9684 0.9684 0.3902 0.3902 0.0913
0.1622 0.1622 1.1957 1.1957 0.6628 0.6628 0.9409 0.5030 0.5030 0.4085
0.7639 0.7639 0.7729 0.7729 0.5352 0.5352 0.5316 0.6604 0.6449 0.6449
0.6083 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85289049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82103960
PAW double counting = 5545.24788810 -5540.03019856
entropy T*S EENTRO = 0.02189112
eigenvalues EBANDS = -815.25481437
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33453044 eV
energy without entropy = -142.35642157 energy(sigma->0) = -142.34182749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.4486355E-03 (-0.5332622E-05)
number of electron 68.0000073 magnetization 1.9999740
augmentation part 3.1754089 magnetization 0.4295817
Broyden mixing:
rms(total) = 0.10482E-01 rms(broyden)= 0.10480E-01
rms(prec ) = 0.10955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
14.6596 5.8177 5.8177 3.8428 3.8428 3.4439 2.6756 2.6756 2.0750 2.0750
2.0554 1.1757 1.1757 0.4946 0.4946 1.0980 1.0980 1.2432 1.2432 1.2535
1.2535 0.0906 0.1334 0.1334 0.6208 0.6208 0.8965 0.3483 0.7649 0.7649
0.5057 0.5057 0.5098 0.5098 0.4638 0.7722 0.7722 0.5557 0.6471 0.6471
0.6606 0.6148 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85128028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82038778
PAW double counting = 5545.29120793 -5540.07352639
entropy T*S EENTRO = 0.02180203
eigenvalues EBANDS = -815.25612432
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33497908 eV
energy without entropy = -142.35678111 energy(sigma->0) = -142.34224642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) : 0.3947676E-04 (-0.5815035E-06)
number of electron 68.0000073 magnetization 1.9999905
augmentation part 3.1754228 magnetization 0.4295947
Broyden mixing:
rms(total) = 0.10606E-01 rms(broyden)= 0.10605E-01
rms(prec ) = 0.11100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
14.6094 5.8140 5.8140 3.9750 3.9750 3.4902 2.6990 2.6990 2.1024 2.1024
2.0671 1.2857 1.2857 0.8055 0.8055 1.1068 1.1068 1.2298 1.2298 0.0914
0.1778 0.1778 1.2674 1.2674 0.6023 0.6023 0.2643 0.2643 0.8982 0.5025
0.5025 0.7647 0.7647 0.7711 0.7711 0.5598 0.5598 0.5157 0.5157 0.6618
0.6461 0.6461 0.6130 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85020803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82034826
PAW double counting = 5545.34750823 -5540.12977348
entropy T*S EENTRO = 0.02176838
eigenvalues EBANDS = -815.25713711
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33493960 eV
energy without entropy = -142.35670798 energy(sigma->0) = -142.34219573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.1554517E-04 (-0.1543208E-05)
number of electron 68.0000073 magnetization 1.9999664
augmentation part 3.1754660 magnetization 0.4295502
Broyden mixing:
rms(total) = 0.10851E-01 rms(broyden)= 0.10849E-01
rms(prec ) = 0.11420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
5.5954 5.5954 5.5450 5.5450 2.4782 2.4782 1.6991 1.6991 2.2534 2.2534
0.9637 0.9637 1.8284 1.8284 1.8474 1.2386 1.2386 0.1160 0.0296 1.0614
1.0614 1.1919 0.6017 0.6017 0.2436 0.2436 0.8624 0.8014 0.8014 0.4983
0.4983 0.6099 0.6099 0.5030 0.5479 0.5479 0.6849 0.6257 0.6257 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85042586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82030636
PAW double counting = 5545.39306537 -5540.17527733
entropy T*S EENTRO = 0.02161703
eigenvalues EBANDS = -815.25676379
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33492406 eV
energy without entropy = -142.35654109 energy(sigma->0) = -142.34212974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.2773791E-04 (-0.3773572E-06)
number of electron 68.0000073 magnetization 1.9999658
augmentation part 3.1754469 magnetization 0.4295479
Broyden mixing:
rms(total) = 0.10850E-01 rms(broyden)= 0.10849E-01
rms(prec ) = 0.11423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
6.0446 6.0446 5.5463 5.5463 2.5140 2.5140 2.2498 2.2498 1.9021 1.9021
0.8033 0.8033 1.8503 1.1524 1.1524 0.3933 0.3933 1.1920 1.1920 1.2204
1.0718 1.0718 0.0687 0.0687 0.5182 0.5182 0.3137 0.7841 0.7841 0.8376
0.4897 0.4897 0.5606 0.5606 0.7107 0.5068 0.5362 0.5763 0.6354 0.6354
0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.84578435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82046105
PAW double counting = 5545.44667315 -5540.22894760
entropy T*S EENTRO = 0.02161303
eigenvalues EBANDS = -815.26146578
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33489632 eV
energy without entropy = -142.35650935 energy(sigma->0) = -142.34210066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1856605E-04 (-0.2025138E-07)
number of electron 68.0000073 magnetization 1.9999677
augmentation part 3.1754443 magnetization 0.4295511
Broyden mixing:
rms(total) = 0.10817E-01 rms(broyden)= 0.10817E-01
rms(prec ) = 0.11385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
6.9408 6.9408 5.6237 5.6237 2.5887 2.4540 1.8382 1.8382 1.0248 2.1283
1.8768 1.8768 1.7761 1.1031 1.1031 0.3072 1.2069 1.2069 0.6158 0.6158
1.2214 0.0498 0.0498 0.9820 0.9820 0.5343 0.5343 0.7945 0.7945 0.3355
0.3355 0.8063 0.5106 0.5106 0.4485 0.7073 0.5217 0.5642 0.5995 0.5995
0.6318 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.84529790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82041010
PAW double counting = 5545.44563934 -5540.22790314
entropy T*S EENTRO = 0.02162427
eigenvalues EBANDS = -815.26194172
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33491489 eV
energy without entropy = -142.35653915 energy(sigma->0) = -142.34212297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.1336232E-04 (-0.1328545E-06)
number of electron 68.0000073 magnetization 1.9999677
augmentation part 3.1754585 magnetization 0.4295497
Broyden mixing:
rms(total) = 0.10835E-01 rms(broyden)= 0.10835E-01
rms(prec ) = 0.11413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
6.2118 6.2118 5.5739 5.5739 2.4651 2.4651 1.3146 2.4275 2.1377 0.7656
1.8388 1.8388 1.8077 1.4006 1.4006 0.7948 0.7948 1.2098 1.2098 1.2192
0.1671 0.9621 0.9621 0.0708 0.0708 0.2450 0.3687 0.3687 0.4973 0.4973
0.7917 0.7917 0.8070 0.5120 0.5120 0.4517 0.7063 0.5215 0.5667 0.6408
0.6295 0.6008 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.84366174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82034969
PAW double counting = 5545.44277025 -5540.22501558
entropy T*S EENTRO = 0.02159611
eigenvalues EBANDS = -815.26349441
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33490152 eV
energy without entropy = -142.35649764 energy(sigma->0) = -142.34210023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1028369E-04 (-0.9502893E-08)
number of electron 68.0000073 magnetization 1.9999769
augmentation part 3.1754596 magnetization 0.4295590
Broyden mixing:
rms(total) = 0.10820E-01 rms(broyden)= 0.10820E-01
rms(prec ) = 0.11397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
6.5065 6.5065 5.6232 5.6232 3.4833 3.4833 2.4407 2.0977 1.8806 1.8806
0.7872 0.7872 1.8238 1.3655 1.3655 0.4345 0.7234 0.7234 1.1887 1.1887
0.1013 1.1719 0.9413 0.9413 0.0390 0.1003 0.4971 0.4971 0.8230 0.8230
0.8481 0.4489 0.4489 0.4040 0.4040 0.4452 0.5675 0.5675 0.7041 0.5435
0.6343 0.6343 0.5994 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.84370987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82034262
PAW double counting = 5545.44320666 -5540.22545292
entropy T*S EENTRO = 0.02159928
eigenvalues EBANDS = -815.26345173
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33491181 eV
energy without entropy = -142.35651109 energy(sigma->0) = -142.34211157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2037213E-04 (-0.1069165E-06)
number of electron 68.0000073 magnetization 1.9999547
augmentation part 3.1754752 magnetization 0.4295332
Broyden mixing:
rms(total) = 0.10883E-01 rms(broyden)= 0.10883E-01
rms(prec ) = 0.11472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
8.9382 7.6371 6.4092 3.1787 3.0987 1.8750 1.9717 1.9717 1.8377 1.8377
1.3606 1.3606 1.4796 1.4796 0.7816 0.7816 1.1639 1.1639 0.1248 0.1074
0.1074 0.4062 0.4062 0.1905 0.2016 0.5352 0.5352 0.9034 0.9034 0.5402
0.5402 0.6828 0.6828 0.6959 0.4730 0.5561 0.5561 0.6273 0.5990 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.84310441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82023900
PAW double counting = 5545.42507749 -5540.20726961
entropy T*S EENTRO = 0.02157771
eigenvalues EBANDS = -815.26400651
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33493218 eV
energy without entropy = -142.35650989 energy(sigma->0) = -142.34212475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.3681352E-04 (-0.3807204E-05)
number of electron 68.0000073 magnetization 2.0000041
augmentation part 3.1754353 magnetization 0.4295690
Broyden mixing:
rms(total) = 0.11027E-01 rms(broyden)= 0.11023E-01
rms(prec ) = 0.11630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
10.9216 5.3353 5.3353 3.1652 3.1652 3.1649 2.0030 2.0030 1.6235 1.6235
1.6414 1.6414 0.4567 0.8590 0.8590 1.0821 1.0821 0.2652 1.1579 1.1579
0.0348 0.0348 0.5287 0.5287 0.1699 0.5135 0.5135 0.8988 0.8988 0.5532
0.5532 0.4085 0.4694 0.5428 0.5428 0.6782 0.6782 0.6934 0.6934 0.5954
0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85797358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82055743
PAW double counting = 5545.45057499 -5540.23288444
entropy T*S EENTRO = 0.02156785
eigenvalues EBANDS = -815.24936539
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33496899 eV
energy without entropy = -142.35653685 energy(sigma->0) = -142.34215828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) : 0.1145366E-03 (-0.6728507E-05)
number of electron 68.0000073 magnetization 2.0000292
augmentation part 3.1754546 magnetization 0.4296042
Broyden mixing:
rms(total) = 0.11046E-01 rms(broyden)= 0.11042E-01
rms(prec ) = 0.11649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
17.4040 5.9228 4.9411 4.9411 3.8104 3.3384 1.9641 1.9641 1.6316 1.6316
0.5666 1.5843 1.5843 0.8220 0.8220 1.1233 1.1233 0.2102 1.1635 1.1635
0.0484 0.0484 0.5740 0.5740 0.9732 0.2618 0.2618 0.8899 0.5623 0.5623
0.5561 0.5561 0.6216 0.6216 0.4750 0.6870 0.6870 0.5233 0.6765 0.5922
0.5922 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85131053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82044671
PAW double counting = 5545.49365900 -5540.27574693
entropy T*S EENTRO = 0.02152303
eigenvalues EBANDS = -815.25597989
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33485446 eV
energy without entropy = -142.35637749 energy(sigma->0) = -142.34202880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.7196409E-04 (-0.3954035E-05)
number of electron 68.0000073 magnetization 2.0000618
augmentation part 3.1754565 magnetization 0.4296451
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10917E-01
rms(prec ) = 0.11505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
10.8042 5.3670 5.3670 5.0186 5.0186 3.8796 1.8962 1.8962 1.9577 1.9577
0.5340 1.2327 1.2327 1.5908 1.5908 0.7815 0.7815 0.2108 1.1629 1.1629
0.0597 0.0597 0.5380 0.5380 0.7767 0.7767 0.9255 0.9255 0.2873 0.2873
0.5267 0.5267 0.6108 0.6108 0.4227 0.6844 0.6844 0.5049 0.5049 0.6635
0.6413 0.5835 0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85139429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82068260
PAW double counting = 5545.57951564 -5540.36151135
entropy T*S EENTRO = 0.02152842
eigenvalues EBANDS = -815.25615768
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33478249 eV
energy without entropy = -142.35631091 energy(sigma->0) = -142.34195863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1630793E-04 (-0.3451255E-05)
number of electron 68.0000073 magnetization 2.0000701
augmentation part 3.1754670 magnetization 0.4296431
Broyden mixing:
rms(total) = 0.10970E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.11602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
13.4399 6.0345 6.0345 5.5588 3.8326 3.8326 1.7842 1.7842 1.9144 1.9144
1.4062 1.4062 1.6332 1.6332 0.4771 0.9293 0.9293 0.2097 1.1059 1.1059
0.0572 0.0572 1.1042 0.8425 0.8425 0.5749 0.5749 0.2597 0.2597 0.5340
0.5340 0.8526 0.4776 0.4776 0.6837 0.6837 0.4959 0.5542 0.5542 0.6832
0.6832 0.6634 0.6417 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85821207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82085471
PAW double counting = 5545.67976708 -5540.46166275
entropy T*S EENTRO = 0.02143206
eigenvalues EBANDS = -815.24953200
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33479880 eV
energy without entropy = -142.35623086 energy(sigma->0) = -142.34194282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) : 0.2498635E-04 (-0.2677708E-05)
number of electron 68.0000073 magnetization 2.0000874
augmentation part 3.1755188 magnetization 0.4296562
Broyden mixing:
rms(total) = 0.11015E-01 rms(broyden)= 0.11009E-01
rms(prec ) = 0.11706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
20.3339 6.4197 6.4197 3.9782 2.9439 2.0129 2.0129 2.0243 1.4757 1.4757
1.5456 1.5456 0.8766 0.8766 1.4726 0.2335 0.2335 1.2318 1.2318 0.9674
0.9674 0.0068 0.0158 0.2800 0.2800 0.8424 0.5427 0.5427 0.4902 0.4902
0.4377 0.4377 0.7001 0.7001 0.5692 0.5692 0.6606 0.6279 0.5516 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86070626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82087192
PAW double counting = 5545.65462085 -5540.43646997
entropy T*S EENTRO = 0.02132216
eigenvalues EBANDS = -815.24696667
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33477381 eV
energy without entropy = -142.35609598 energy(sigma->0) = -142.34188120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) :-0.5569526E-04 (-0.3044710E-06)
number of electron 68.0000073 magnetization 2.0000899
augmentation part 3.1755142 magnetization 0.4296580
Broyden mixing:
rms(total) = 0.10922E-01 rms(broyden)= 0.10922E-01
rms(prec ) = 0.11615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
12.8949 12.8949 3.2530 3.2530 4.1841 2.9453 2.0232 1.4607 1.4607 1.0374
1.0374 1.6004 1.6004 1.5917 0.2126 0.4666 0.4666 1.1523 1.1523 1.0060
1.0060 0.1787 0.1787 0.0156 0.0503 0.8380 0.2779 0.5430 0.5430 0.4877
0.4877 0.7145 0.7145 0.5299 0.5299 0.4692 0.6542 0.5506 0.6228 0.6054
0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86201078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82090929
PAW double counting = 5545.62379213 -5540.40566716
entropy T*S EENTRO = 0.02133054
eigenvalues EBANDS = -815.24573769
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33482951 eV
energy without entropy = -142.35616005 energy(sigma->0) = -142.34193969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.5343630E-04 (-0.4117374E-06)
number of electron 68.0000073 magnetization 2.0000965
augmentation part 3.1755093 magnetization 0.4296637
Broyden mixing:
rms(total) = 0.10895E-01 rms(broyden)= 0.10894E-01
rms(prec ) = 0.11580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
29.4590 7.8874 7.8874 4.1565 2.9078 1.8253 1.8253 1.8006 1.8006 1.8677
1.7860 1.7860 1.6262 1.6262 0.9326 0.9326 0.1683 0.1683 0.9884 0.9884
0.0060 0.0556 0.6074 0.6074 0.9032 0.9032 0.2971 0.2971 0.4131 0.4131
0.4728 0.4728 0.7211 0.7211 0.6546 0.6546 0.6540 0.5458 0.5458 0.6165
0.5926 0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86088145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82080908
PAW double counting = 5545.60463394 -5540.38652601
entropy T*S EENTRO = 0.02135895
eigenvalues EBANDS = -815.24683162
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33488295 eV
energy without entropy = -142.35624190 energy(sigma->0) = -142.34200260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.2758235E-04 (-0.7537580E-06)
number of electron 68.0000073 magnetization 2.0001071
augmentation part 3.1754969 magnetization 0.4296774
Broyden mixing:
rms(total) = 0.10855E-01 rms(broyden)= 0.10853E-01
rms(prec ) = 0.11511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1425
36.5118 7.9443 7.9443 4.2022 2.9845 1.6872 1.6872 1.9248 1.9248 1.8775
1.8285 1.8285 1.6020 1.6020 0.8383 0.8383 0.1949 0.1949 1.0309 1.0309
0.0153 0.0153 0.7962 0.7962 0.9044 0.9044 0.2684 0.2684 0.4398 0.4398
0.4745 0.4745 0.5856 0.5856 0.7179 0.7179 0.4981 0.4981 0.6664 0.6029
0.6029 0.5615 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.85895667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82073017
PAW double counting = 5545.57988965 -5540.36179316
entropy T*S EENTRO = 0.02141792
eigenvalues EBANDS = -815.24875259
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33491053 eV
energy without entropy = -142.35632845 energy(sigma->0) = -142.34204983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.5711910E-04 (-0.2098385E-05)
number of electron 68.0000073 magnetization 2.0001185
augmentation part 3.1754571 magnetization 0.4296855
Broyden mixing:
rms(total) = 0.10900E-01 rms(broyden)= 0.10895E-01
rms(prec ) = 0.11530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
24.3183 6.8904 6.8904 4.2423 2.3901 2.3901 2.8956 1.9084 1.9084 1.9819
1.9819 1.9433 1.6126 1.6126 0.4161 0.2275 0.0133 0.0133 0.2395 0.2395
0.8894 0.8894 0.7325 0.7325 0.9579 0.9579 0.9339 0.9339 0.4602 0.4602
0.6181 0.6181 0.4828 0.4828 0.7214 0.7214 0.4425 0.4425 0.6700 0.6026
0.6026 0.6173 0.5701 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86089047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82076520
PAW double counting = 5545.58397646 -5540.36590510
entropy T*S EENTRO = 0.02147814
eigenvalues EBANDS = -815.24694605
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33496765 eV
energy without entropy = -142.35644579 energy(sigma->0) = -142.34212703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.3663563E-04 (-0.2482117E-05)
number of electron 68.0000073 magnetization 2.0001200
augmentation part 3.1754233 magnetization 0.4296841
Broyden mixing:
rms(total) = 0.10992E-01 rms(broyden)= 0.10985E-01
rms(prec ) = 0.11596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
18.0468 5.0830 5.0830 3.0626 3.0626 3.2662 2.2993 2.2993 1.9673 1.9673
0.8696 1.8137 1.3559 1.3559 0.1571 0.9663 0.9663 0.0201 0.0201 0.4225
0.4225 0.6877 0.6877 0.2654 0.2654 0.7561 0.7561 0.8795 0.7548 0.7548
0.4685 0.4685 0.5781 0.5781 0.6785 0.6785 0.5018 0.5838 0.5838 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86210572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82078248
PAW double counting = 5545.55128661 -5540.33324392
entropy T*S EENTRO = 0.02154295
eigenvalues EBANDS = -815.24582083
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33500428 eV
energy without entropy = -142.35654723 energy(sigma->0) = -142.34218526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.4612826E-04 (-0.3784262E-05)
number of electron 68.0000073 magnetization 2.0001256
augmentation part 3.1753860 magnetization 0.4296973
Broyden mixing:
rms(total) = 0.10952E-01 rms(broyden)= 0.10943E-01
rms(prec ) = 0.11492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
17.1151 4.8624 4.8624 3.2315 3.2315 3.2702 2.3247 2.3247 1.0467 1.9549
1.9549 1.7761 1.3371 1.3371 1.0951 1.0951 0.1035 0.0554 0.0554 0.0507
1.0237 0.2653 0.2653 0.4139 0.4139 0.6130 0.6130 0.7159 0.7159 0.7885
0.7885 0.5757 0.5757 0.7186 0.7186 0.5400 0.5400 0.5017 0.6601 0.5975
0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86399303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82070795
PAW double counting = 5545.47707203 -5540.25907010
entropy T*S EENTRO = 0.02168756
eigenvalues EBANDS = -815.24400898
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33505041 eV
energy without entropy = -142.35673797 energy(sigma->0) = -142.34227960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3666017E-04 (-0.6056271E-06)
number of electron 68.0000073 magnetization 2.0001255
augmentation part 3.1753806 magnetization 0.4296982
Broyden mixing:
rms(total) = 0.11028E-01 rms(broyden)= 0.11025E-01
rms(prec ) = 0.11569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
17.0703 6.3960 6.3960 2.2747 2.2747 2.7846 2.7846 1.1026 2.1861 1.9460
1.9460 1.9726 1.4034 1.4034 0.2823 1.0803 1.0803 0.1188 0.0207 0.0228
1.0241 0.9429 0.9429 0.4946 0.4946 0.6934 0.6934 0.3120 0.3120 0.5095
0.5095 0.8251 0.6168 0.6168 0.7122 0.5312 0.5312 0.4913 0.5558 0.5558
0.6527 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86702337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82076351
PAW double counting = 5545.42822552 -5540.21029433
entropy T*S EENTRO = 0.02169847
eigenvalues EBANDS = -815.24093771
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33501375 eV
energy without entropy = -142.35671222 energy(sigma->0) = -142.34224657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) : 0.3525483E-04 (-0.7435084E-07)
number of electron 68.0000073 magnetization 2.0001293
augmentation part 3.1753763 magnetization 0.4297024
Broyden mixing:
rms(total) = 0.11060E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.11600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
13.7466 13.7466 4.6993 2.8095 2.8095 2.1070 2.1070 1.9697 1.9697 1.9110
1.9110 0.8569 1.4256 1.4256 1.0842 1.0842 0.2605 0.2171 0.2171 0.9978
0.9978 1.0214 0.0225 0.0225 0.5390 0.5390 0.1386 0.6847 0.6847 0.4689
0.4689 0.3408 0.8061 0.6137 0.6137 0.7058 0.5312 0.5312 0.6729 0.6557
0.4910 0.5535 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86725352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82079170
PAW double counting = 5545.42370017 -5540.20577288
entropy T*S EENTRO = 0.02170807
eigenvalues EBANDS = -815.24070620
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33497850 eV
energy without entropy = -142.35668657 energy(sigma->0) = -142.34221452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) : 0.2178865E-04 (-0.6599115E-07)
number of electron 68.0000073 magnetization 2.0001297
augmentation part 3.1753770 magnetization 0.4297021
Broyden mixing:
rms(total) = 0.11073E-01 rms(broyden)= 0.11073E-01
rms(prec ) = 0.11618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
18.5513 7.0972 7.0972 2.4238 2.4238 2.8924 1.1432 2.1672 2.0352 2.0352
1.9529 1.9529 0.4028 1.1980 1.1980 1.2612 1.2612 0.1029 0.8902 0.8902
1.0617 1.0617 0.0082 0.0272 0.5690 0.5690 0.2541 0.2541 0.4401 0.4401
0.6545 0.6545 0.5468 0.5468 0.8234 0.8105 0.5330 0.5330 0.4937 0.7044
0.6748 0.5622 0.5622 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86765156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82081929
PAW double counting = 5545.43026855 -5540.21232930
entropy T*S EENTRO = 0.02169564
eigenvalues EBANDS = -815.24031349
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33495671 eV
energy without entropy = -142.35665235 energy(sigma->0) = -142.34218859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1390277E-04 (-0.5490967E-07)
number of electron 68.0000073 magnetization 2.0001169
augmentation part 3.1753733 magnetization 0.4296887
Broyden mixing:
rms(total) = 0.11086E-01 rms(broyden)= 0.11086E-01
rms(prec ) = 0.11632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
13.3228 6.8316 2.5635 2.5635 2.4966 2.4966 1.0138 1.0138 2.0169 1.8044
1.8044 0.4104 1.4451 1.4451 1.2558 1.2558 1.2062 0.9470 0.9470 0.5893
0.5893 0.0043 0.1245 0.1245 0.9650 0.5015 0.5015 0.2941 0.5877 0.5877
0.6998 0.6998 0.5391 0.5391 0.6501 0.6050 0.6050 0.5690 0.4880 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.86764721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82079183
PAW double counting = 5545.44018938 -5540.22224145
entropy T*S EENTRO = 0.02169953
eigenvalues EBANDS = -815.24031685
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33497061 eV
energy without entropy = -142.35667014 energy(sigma->0) = -142.34220379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3347536E-03 (-0.5120340E-04)
number of electron 68.0000073 magnetization 2.0001047
augmentation part 3.1752145 magnetization 0.4297043
Broyden mixing:
rms(total) = 0.11156E-01 rms(broyden)= 0.11072E-01
rms(prec ) = 0.11454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
16.5096 6.6931 3.3762 3.3762 3.2058 2.4303 2.0304 0.8213 1.7757 1.7757
1.3949 1.3949 1.0227 1.0227 0.3781 0.3781 1.2195 1.2195 1.2202 0.9385
0.9385 0.0290 0.0290 1.0151 0.1446 0.5050 0.5050 0.5959 0.5959 0.7361
0.7361 0.3130 0.6379 0.6379 0.4984 0.4984 0.6537 0.6131 0.4888 0.5197
0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.87019281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82041922
PAW double counting = 5545.31648722 -5540.09868969
entropy T*S EENTRO = 0.02222119
eigenvalues EBANDS = -815.23810466
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33530536 eV
energy without entropy = -142.35752655 energy(sigma->0) = -142.34271243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.6949365E-04 (-0.4650169E-05)
number of electron 68.0000073 magnetization 2.0000899
augmentation part 3.1752051 magnetization 0.4297031
Broyden mixing:
rms(total) = 0.11352E-01 rms(broyden)= 0.11337E-01
rms(prec ) = 0.11693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
19.1430 3.9540 3.9540 4.3027 4.3027 2.3175 2.1940 0.7651 1.5783 1.5783
1.5973 1.5973 0.4275 0.4275 1.2604 1.2604 0.9860 0.9860 1.3121 0.0334
0.0334 0.7986 0.7986 1.0369 0.1469 0.2664 0.4451 0.4451 0.6093 0.6093
0.8099 0.8099 0.4708 0.4708 0.6523 0.6523 0.6684 0.5598 0.5598 0.5082
0.5928 0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.87029422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82034514
PAW double counting = 5545.26293852 -5540.04516686
entropy T*S EENTRO = 0.02233649
eigenvalues EBANDS = -815.23794910
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33523587 eV
energy without entropy = -142.35757236 energy(sigma->0) = -142.34268137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) : 0.3694890E-04 (-0.1708276E-05)
number of electron 68.0000073 magnetization 2.0000842
augmentation part 3.1752047 magnetization 0.4296910
Broyden mixing:
rms(total) = 0.11532E-01 rms(broyden)= 0.11526E-01
rms(prec ) = 0.11882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
12.5020 4.0957 4.0957 4.3600 4.3600 2.3405 2.3405 0.7618 0.7052 0.7052
1.3293 1.3293 1.7170 1.5724 1.2462 1.2462 1.1365 1.1365 1.2325 1.2325
0.0397 0.0397 0.6077 0.6077 0.4150 0.4150 0.2266 0.2266 0.2601 0.8360
0.8360 0.5916 0.5916 0.7554 0.5241 0.5241 0.6544 0.6544 0.6849 0.6849
0.5203 0.5591 0.6579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.87181238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82028102
PAW double counting = 5545.26452972 -5540.04674828
entropy T*S EENTRO = 0.02235489
eigenvalues EBANDS = -815.23635805
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33519892 eV
energy without entropy = -142.35755381 energy(sigma->0) = -142.34265055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) : 0.7060990E-04 (-0.2015706E-05)
number of electron 68.0000073 magnetization 2.0000713
augmentation part 3.1751950 magnetization 0.4296746
Broyden mixing:
rms(total) = 0.11668E-01 rms(broyden)= 0.11665E-01
rms(prec ) = 0.12024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
9.5352 9.5352 3.9121 3.9121 2.6335 2.6335 1.1939 1.6409 1.6409 0.8103
0.6286 0.6286 1.7744 1.6684 0.7289 0.7289 1.1832 1.1832 1.2549 1.2549
0.9945 0.9945 0.0209 0.0787 0.9619 0.9619 0.1948 0.1948 0.4441 0.4441
0.5944 0.5944 0.4290 0.4290 0.7684 0.7122 0.7122 0.5393 0.5393 0.6325
0.6325 0.5721 0.5721 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.87457395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82035887
PAW double counting = 5545.32418470 -5540.10636534
entropy T*S EENTRO = 0.02235409
eigenvalues EBANDS = -815.23364085
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33512831 eV
energy without entropy = -142.35748240 energy(sigma->0) = -142.34257968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.6116309E-04 (-0.1451454E-05)
number of electron 68.0000073 magnetization 2.0000856
augmentation part 3.1751885 magnetization 0.4296855
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.12059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
9.0528 3.8103 4.7005 3.4945 3.4945 2.4867 1.9494 1.9494 1.9494 1.7254
0.2235 0.3363 0.3363 0.6687 0.6687 1.0866 1.0866 1.1855 1.1855 1.2044
1.0742 1.0742 0.1177 0.1177 0.2979 0.2979 0.7779 0.7779 0.5939 0.5939
0.4692 0.4692 0.6414 0.6414 0.7148 0.5384 0.5935 0.5935 0.6436 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.87425835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82047744
PAW double counting = 5545.36517412 -5540.14734357
entropy T*S EENTRO = 0.02232149
eigenvalues EBANDS = -815.23399244
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33506715 eV
energy without entropy = -142.35738864 energy(sigma->0) = -142.34250764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.6838050E-02 (-0.1406819E-02)
number of electron 68.0000073 magnetization 2.0000732
augmentation part 3.1755718 magnetization 0.4299834
Broyden mixing:
rms(total) = 0.12631E-01 rms(broyden)= 0.97711E-02
rms(prec ) = 0.10046E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
10.2780 4.2275 3.3416 3.3416 2.5628 1.3160 1.3160 1.7879 1.7879 1.9485
1.7279 1.2800 1.2800 1.2923 1.2923 1.2419 1.0052 1.0052 0.2760 0.2760
0.5645 0.5645 0.1305 0.1305 0.2483 0.2483 0.7772 0.7772 0.6407 0.6407
0.4168 0.4168 0.6556 0.6556 0.7262 0.6724 0.6003 0.6003 0.5521 0.5521
0.5732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.82575742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82412213
PAW double counting = 5546.31789918 -5541.09867188
entropy T*S EENTRO = 0.02254180
eigenvalues EBANDS = -815.28091707
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.32822910 eV
energy without entropy = -142.35077090 energy(sigma->0) = -142.33574303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.4677235E-02 (-0.1244831E-03)
number of electron 68.0000073 magnetization 2.0000224
augmentation part 3.1758746 magnetization 0.4298134
Broyden mixing:
rms(total) = 0.87044E-02 rms(broyden)= 0.80983E-02
rms(prec ) = 0.84131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
9.4210 4.2193 3.2380 3.2380 2.9126 1.6828 1.6828 1.8568 1.1756 1.1756
1.5469 1.4642 1.4642 1.1889 1.1889 0.2720 0.2720 0.5040 0.5040 1.1156
0.9742 0.9742 0.0929 0.1430 0.7895 0.7895 0.3492 0.3492 0.7855 0.7855
0.4879 0.4879 0.4894 0.4894 0.6563 0.6563 0.7069 0.5495 0.5495 0.5960
0.5960 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.82261015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82164545
PAW double counting = 5546.46137685 -5541.24172447
entropy T*S EENTRO = 0.02178262
eigenvalues EBANDS = -815.28593079
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33290633 eV
energy without entropy = -142.35468895 energy(sigma->0) = -142.34016721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1548415E-02 (-0.7234090E-05)
number of electron 68.0000073 magnetization 1.9998213
augmentation part 3.1758901 magnetization 0.4296002
Broyden mixing:
rms(total) = 0.75344E-02 rms(broyden)= 0.75115E-02
rms(prec ) = 0.78479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
10.3599 3.6854 3.6854 4.0846 2.5041 3.0203 2.3022 1.3781 1.3781 1.6841
1.6841 1.4531 1.4531 0.7248 0.7248 0.1010 0.9827 0.9827 1.1266 1.0375
1.0375 0.4139 0.4139 0.4897 0.4897 0.0758 0.1422 0.8530 0.8530 0.5136
0.5136 0.4511 0.4511 0.6882 0.6882 0.6211 0.6211 0.5378 0.5378 0.6380
0.6380 0.6209 0.6814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.81678151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82035770
PAW double counting = 5546.60938626 -5541.38964344
entropy T*S EENTRO = 0.02172890
eigenvalues EBANDS = -815.29205682
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33445475 eV
energy without entropy = -142.35618365 energy(sigma->0) = -142.34169772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.5233895E-04 (-0.4102707E-04)
number of electron 68.0000073 magnetization 1.9997935
augmentation part 3.1759434 magnetization 0.4296707
Broyden mixing:
rms(total) = 0.61577E-02 rms(broyden)= 0.60545E-02
rms(prec ) = 0.62123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
8.8584 5.4318 3.7521 2.8107 2.8107 3.0087 2.6988 1.3073 1.3073 1.8274
0.7086 0.7086 1.5305 1.5305 1.4480 0.3777 0.3777 0.1210 1.0892 1.0892
1.0020 1.0020 1.1107 0.0832 0.7000 0.7000 0.1839 0.4957 0.4957 0.8235
0.8235 0.4519 0.4519 0.7145 0.7145 0.5774 0.5774 0.5100 0.5100 0.6776
0.5946 0.5946 0.6134 0.6352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.78451068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81855887
PAW double counting = 5546.51205245 -5541.29221450
entropy T*S EENTRO = 0.02218705
eigenvalues EBANDS = -815.32302976
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33440241 eV
energy without entropy = -142.35658946 energy(sigma->0) = -142.34179809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.2132563E-03 (-0.7619468E-04)
number of electron 68.0000073 magnetization 1.9998570
augmentation part 3.1760691 magnetization 0.4298039
Broyden mixing:
rms(total) = 0.47981E-02 rms(broyden)= 0.44707E-02
rms(prec ) = 0.45900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
5.8276 6.6509 3.7134 2.2050 2.2050 2.1403 1.6121 1.6121 1.1321 1.1321
0.5113 1.6072 1.4921 1.4921 0.4655 0.4655 0.2450 1.2244 1.2244 0.1071
0.1071 0.8319 0.8319 1.0423 0.8949 0.8949 0.6820 0.6820 0.4594 0.4594
0.7761 0.4493 0.4493 0.5354 0.5689 0.5689 0.6710 0.6482 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.76083120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81731350
PAW double counting = 5546.18026519 -5540.96034025
entropy T*S EENTRO = 0.02253062
eigenvalues EBANDS = -815.34568117
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33418915 eV
energy without entropy = -142.35671977 energy(sigma->0) = -142.34169936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1093555E-03 (-0.7725008E-04)
number of electron 68.0000073 magnetization 1.9998802
augmentation part 3.1761410 magnetization 0.4297877
Broyden mixing:
rms(total) = 0.39246E-02 rms(broyden)= 0.37305E-02
rms(prec ) = 0.38100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
11.8244 5.5708 3.8382 2.5836 0.8077 1.1734 1.1734 1.7717 1.7717 1.8537
1.6356 1.6356 1.5812 1.5812 0.2176 0.4533 0.4533 1.2400 1.2400 0.0561
0.0561 1.0825 1.0451 0.6792 0.6792 0.8109 0.8109 0.4573 0.4573 0.8034
0.4496 0.4496 0.6555 0.6555 0.5602 0.5602 0.6533 0.6533 0.6710 0.6527
0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.74117020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81611263
PAW double counting = 5545.90424938 -5540.68428800
entropy T*S EENTRO = 0.02223808
eigenvalues EBANDS = -815.36399455
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33429851 eV
energy without entropy = -142.35653658 energy(sigma->0) = -142.34171120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.3057720E-03 (-0.2006404E-04)
number of electron 68.0000073 magnetization 1.9998984
augmentation part 3.1761396 magnetization 0.4297735
Broyden mixing:
rms(total) = 0.39948E-02 rms(broyden)= 0.39115E-02
rms(prec ) = 0.40230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
11.9408 3.9921 3.9022 2.0075 2.6216 1.9389 1.9389 1.0093 1.0093 1.8503
1.6262 1.6262 1.5514 1.5514 0.2182 1.2421 1.2421 0.0648 0.0648 0.2993
0.2993 0.5904 0.5904 1.1037 1.0207 0.8449 0.8449 0.4253 0.4253 0.5827
0.5827 0.7952 0.4661 0.6932 0.6932 0.5659 0.5659 0.6926 0.6644 0.5980
0.6377 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.73891957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81590385
PAW double counting = 5545.86221057 -5540.64219650
entropy T*S EENTRO = 0.02211274
eigenvalues EBANDS = -815.36626952
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33460428 eV
energy without entropy = -142.35671702 energy(sigma->0) = -142.34197519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1099599E-03 (-0.3609831E-05)
number of electron 68.0000073 magnetization 1.9999395
augmentation part 3.1760835 magnetization 0.4298048
Broyden mixing:
rms(total) = 0.40150E-02 rms(broyden)= 0.39973E-02
rms(prec ) = 0.41067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
15.9300 5.7061 3.3472 1.5995 1.5995 2.7114 2.1800 2.1800 0.7807 0.7807
1.8433 1.2405 1.2405 1.5781 1.5781 0.1543 1.3008 1.3008 0.0210 0.1362
0.1362 1.1139 0.9430 0.9430 0.6940 0.6940 0.9783 0.4535 0.4535 0.7241
0.7241 0.7741 0.4906 0.4906 0.4803 0.4803 0.5720 0.5720 0.7109 0.6672
0.6304 0.6304 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.74304201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81615735
PAW double counting = 5545.89068909 -5540.67062574
entropy T*S EENTRO = 0.02211518
eigenvalues EBANDS = -815.36256228
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33471424 eV
energy without entropy = -142.35682942 energy(sigma->0) = -142.34208597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) : 0.1166696E-03 (-0.2394755E-04)
number of electron 68.0000073 magnetization 1.9999556
augmentation part 3.1760262 magnetization 0.4298000
Broyden mixing:
rms(total) = 0.42380E-02 rms(broyden)= 0.41753E-02
rms(prec ) = 0.43135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
18.8848 3.8617 3.0473 3.0473 1.7249 1.7249 2.3988 2.3988 0.9970 0.9970
1.9303 1.2425 1.2425 1.5584 1.5584 0.1547 1.2826 1.2826 0.0055 0.2679
0.2679 1.0991 0.9487 0.9487 0.6822 0.6822 0.9434 0.4504 0.4504 0.3661
0.5957 0.5957 0.7979 0.7021 0.7021 0.5212 0.5212 0.5674 0.5674 0.6945
0.6341 0.6341 0.6527 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.74651892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81660657
PAW double counting = 5545.91908905 -5540.69897120
entropy T*S EENTRO = 0.02199882
eigenvalues EBANDS = -815.35935605
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33459757 eV
energy without entropy = -142.35659639 energy(sigma->0) = -142.34193051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1183512E-03 (-0.4652830E-04)
number of electron 68.0000073 magnetization 1.9999809
augmentation part 3.1759457 magnetization 0.4298051
Broyden mixing:
rms(total) = 0.45709E-02 rms(broyden)= 0.44402E-02
rms(prec ) = 0.46175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
20.1122 4.8426 4.8426 2.9103 2.9103 1.6951 1.6951 2.0177 0.6344 0.6344
1.6152 0.9918 0.9918 1.4662 0.2613 0.2613 1.0851 1.0851 1.2171 1.2171
0.0256 0.7454 0.7454 0.9856 0.9856 0.5469 0.5469 0.4419 0.4419 0.6028
0.6028 0.4819 0.7816 0.7128 0.7128 0.5518 0.6097 0.6097 0.6715 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.75422818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81710465
PAW double counting = 5545.94982379 -5540.72973333
entropy T*S EENTRO = 0.02188794
eigenvalues EBANDS = -815.35188824
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33447922 eV
energy without entropy = -142.35636716 energy(sigma->0) = -142.34177520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.2763014E-04 (-0.5779197E-04)
number of electron 68.0000073 magnetization 1.9999819
augmentation part 3.1758768 magnetization 0.4297969
Broyden mixing:
rms(total) = 0.50389E-02 rms(broyden)= 0.48744E-02
rms(prec ) = 0.50691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
12.2358 6.3487 6.3487 3.3426 3.1507 1.8786 1.8786 1.8649 0.8291 0.8291
1.2628 1.2628 1.6377 0.2501 0.2501 1.2739 1.2739 1.3167 1.0734 1.0734
0.5366 0.5366 0.0247 0.9793 0.9793 0.6233 0.6233 0.8357 0.5023 0.5023
0.4326 0.4982 0.4982 0.6799 0.6799 0.7004 0.7004 0.6009 0.6009 0.6529
0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.76504803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81774030
PAW double counting = 5545.87637141 -5540.65641414
entropy T*S EENTRO = 0.02185612
eigenvalues EBANDS = -815.34151140
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33445159 eV
energy without entropy = -142.35630771 energy(sigma->0) = -142.34173696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.2579418E-03 (-0.1640559E-04)
number of electron 68.0000073 magnetization 1.9999973
augmentation part 3.1758432 magnetization 0.4298193
Broyden mixing:
rms(total) = 0.49757E-02 rms(broyden)= 0.49116E-02
rms(prec ) = 0.50859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.2205 7.2205 7.0296 4.3152 3.0510 1.7866 1.7866 0.9143 0.9143 1.5796
1.5796 1.6821 1.3186 1.3186 1.5086 0.2219 0.2219 1.2762 1.2762 0.0255
0.5094 0.5094 1.1656 0.6635 0.6635 0.9858 0.9858 0.4712 0.4712 0.4145
0.4813 0.4813 0.7433 0.7433 0.7028 0.7028 0.7232 0.6079 0.6079 0.6088
0.6088 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77074110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81765361
PAW double counting = 5545.85847846 -5540.63862813
entropy T*S EENTRO = 0.02200473
eigenvalues EBANDS = -815.33603126
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33470953 eV
energy without entropy = -142.35671427 energy(sigma->0) = -142.34204444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1424551E-04 (-0.7805695E-05)
number of electron 68.0000073 magnetization 2.0000130
augmentation part 3.1758337 magnetization 0.4298635
Broyden mixing:
rms(total) = 0.47102E-02 rms(broyden)= 0.46751E-02
rms(prec ) = 0.48242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
8.8504 7.4050 7.4050 4.4101 3.0498 2.2600 1.4747 1.4747 0.9730 0.9730
1.2531 1.2531 1.6416 1.6416 1.5716 0.2610 0.2610 1.2580 1.2580 0.0265
1.1754 0.6544 0.6544 0.9954 0.9954 0.3613 0.3613 0.6131 0.6131 0.3668
0.4619 0.5226 0.5226 0.7461 0.7461 0.7470 0.7470 0.6324 0.6324 0.6660
0.5869 0.6262 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77375763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81789743
PAW double counting = 5545.82757687 -5540.60781297
entropy T*S EENTRO = 0.02211418
eigenvalues EBANDS = -815.33326732
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33469529 eV
energy without entropy = -142.35680947 energy(sigma->0) = -142.34206668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.2244295E-04 (-0.3178467E-05)
number of electron 68.0000073 magnetization 2.0000126
augmentation part 3.1758667 magnetization 0.4298506
Broyden mixing:
rms(total) = 0.45992E-02 rms(broyden)= 0.45789E-02
rms(prec ) = 0.47651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
9.8249 8.6446 8.6446 3.0303 2.6258 2.6258 2.1415 1.9936 0.9171 0.9171
0.4635 0.4635 1.3981 1.3981 1.1518 1.1518 1.4020 1.3610 1.2375 1.2375
0.0222 0.6538 0.6538 1.0261 1.0261 0.2367 0.7412 0.7412 0.5007 0.5007
0.3609 0.4029 0.4029 0.7621 0.7621 0.7211 0.7211 0.6207 0.6207 0.5529
0.6500 0.6500 0.6293 0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77677509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81799427
PAW double counting = 5545.81114303 -5540.59143406
entropy T*S EENTRO = 0.02196482
eigenvalues EBANDS = -815.33011996
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33467284 eV
energy without entropy = -142.35663766 energy(sigma->0) = -142.34199445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.1768676E-04 (-0.6250077E-05)
number of electron 68.0000073 magnetization 2.0000079
augmentation part 3.1758736 magnetization 0.4298474
Broyden mixing:
rms(total) = 0.42871E-02 rms(broyden)= 0.42716E-02
rms(prec ) = 0.44526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
12.2124 12.2124 5.7012 2.6533 1.6648 1.6648 2.1249 1.7946 1.7946 1.5997
1.5997 1.2700 1.2700 0.6473 0.6473 0.1765 0.1765 0.0097 0.6959 0.6959
1.2161 1.2161 1.0036 0.8021 0.8021 0.6503 0.6503 0.4041 0.4041 0.4992
0.4992 0.7648 0.7648 0.6139 0.6139 0.6723 0.6723 0.6469 0.6032 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77727888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81774193
PAW double counting = 5545.82617528 -5540.60651390
entropy T*S EENTRO = 0.02198774
eigenvalues EBANDS = -815.32932148
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33465516 eV
energy without entropy = -142.35664290 energy(sigma->0) = -142.34198440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.5556925E-04 (-0.4171424E-05)
number of electron 68.0000073 magnetization 1.9999841
augmentation part 3.1759012 magnetization 0.4298274
Broyden mixing:
rms(total) = 0.42186E-02 rms(broyden)= 0.41999E-02
rms(prec ) = 0.44009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
11.7348 11.7348 5.6679 3.0187 1.6286 1.6286 2.1352 1.8862 1.7994 1.7994
1.6389 1.2404 1.2404 1.2988 1.2988 0.7413 0.7413 0.2072 0.2072 0.0203
0.5771 0.5771 1.0389 0.8510 0.8510 0.6882 0.6882 0.3422 0.4659 0.4659
0.7294 0.7294 0.6176 0.6176 0.5491 0.5491 0.7152 0.6617 0.6617 0.6010
0.5983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.78129241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81796046
PAW double counting = 5545.76197038 -5540.54246548
entropy T*S EENTRO = 0.02193794
eigenvalues EBANDS = -815.32537578
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33471073 eV
energy without entropy = -142.35664867 energy(sigma->0) = -142.34202337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1325117E-04 (-0.1179722E-05)
number of electron 68.0000073 magnetization 1.9999700
augmentation part 3.1759136 magnetization 0.4298187
Broyden mixing:
rms(total) = 0.39872E-02 rms(broyden)= 0.39821E-02
rms(prec ) = 0.41631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
11.3174 11.3174 5.9153 2.5577 2.5577 1.6846 1.6846 2.0136 1.7544 1.7544
1.3583 1.3583 1.5906 1.3660 1.3660 0.7489 0.7489 0.2476 0.2476 0.0219
0.4841 0.4841 1.0376 0.9587 0.9587 0.6446 0.6446 0.3640 0.3640 0.7345
0.7345 0.8192 0.7275 0.7275 0.5580 0.5580 0.6145 0.6145 0.6823 0.5916
0.6073 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77904727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81772855
PAW double counting = 5545.74888802 -5540.52941213
entropy T*S EENTRO = 0.02197617
eigenvalues EBANDS = -815.32741147
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33472398 eV
energy without entropy = -142.35670015 energy(sigma->0) = -142.34204937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.5781292E-04 (-0.6946567E-05)
number of electron 68.0000073 magnetization 1.9999771
augmentation part 3.1759505 magnetization 0.4298309
Broyden mixing:
rms(total) = 0.37723E-02 rms(broyden)= 0.37531E-02
rms(prec ) = 0.39309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
13.9061 13.9061 5.4394 2.6095 2.4457 1.7141 1.7141 1.8990 1.7446 1.7446
1.4224 1.4224 1.5901 1.4751 1.4751 0.2458 0.2458 0.6442 0.6442 0.0369
0.5160 0.5160 1.0019 1.0019 1.0193 0.3021 0.6827 0.6827 0.4411 0.4411
0.7370 0.7370 0.8506 0.7495 0.7495 0.5877 0.5877 0.6776 0.6776 0.5741
0.5741 0.6287 0.6002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77871650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81761054
PAW double counting = 5545.73679978 -5540.51734356
entropy T*S EENTRO = 0.02197195
eigenvalues EBANDS = -815.32754253
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33466616 eV
energy without entropy = -142.35663811 energy(sigma->0) = -142.34199015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.3298314E-04 (-0.4430877E-05)
number of electron 68.0000073 magnetization 1.9999797
augmentation part 3.1759701 magnetization 0.4298349
Broyden mixing:
rms(total) = 0.35611E-02 rms(broyden)= 0.35454E-02
rms(prec ) = 0.37278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
15.5071 15.5071 5.4206 2.7348 1.6858 1.6858 0.5935 2.1548 1.8915 1.8208
1.8208 1.4640 1.4640 1.5573 1.5573 1.4669 0.0905 1.1641 1.1641 0.0426
0.4646 0.4646 0.6322 0.6322 1.0138 0.3150 0.4887 0.4887 0.7463 0.7463
0.6916 0.6916 0.8027 0.8027 0.7744 0.6315 0.6315 0.6821 0.6821 0.5564
0.5564 0.5406 0.5907 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.78158913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81758143
PAW double counting = 5545.72998864 -5540.51053434
entropy T*S EENTRO = 0.02197572
eigenvalues EBANDS = -815.32467562
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33469915 eV
energy without entropy = -142.35667486 energy(sigma->0) = -142.34202439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.5630662E-04 (-0.1267568E-05)
number of electron 68.0000073 magnetization 1.9998331
augmentation part 3.1759759 magnetization 0.4296968
Broyden mixing:
rms(total) = 0.33832E-02 rms(broyden)= 0.33787E-02
rms(prec ) = 0.35408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
11.9759 7.6502 7.6502 3.3080 2.4375 1.9667 1.9667 1.8337 1.5472 1.5472
0.1478 0.7055 0.7055 1.4159 1.4159 1.3175 0.0789 0.5167 0.5167 0.9093
0.9093 1.1597 1.0748 0.9431 0.9431 0.2914 0.4059 0.8008 0.6480 0.6480
0.7073 0.7073 0.5427 0.5427 0.6695 0.6494 0.5780 0.5780 0.5619 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.78313923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81758727
PAW double counting = 5545.71010826 -5540.49064048
entropy T*S EENTRO = 0.02202761
eigenvalues EBANDS = -815.32325303
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33475545 eV
energy without entropy = -142.35678307 energy(sigma->0) = -142.34209799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.5983494E-03 (-0.1729456E-03)
number of electron 68.0000073 magnetization 1.9998273
augmentation part 3.1760732 magnetization 0.4297531
Broyden mixing:
rms(total) = 0.27251E-02 rms(broyden)= 0.22447E-02
rms(prec ) = 0.23197E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
12.0820 8.0397 8.0397 2.7876 2.7876 2.0216 2.0216 1.7457 1.5093 1.5093
0.1487 0.6354 0.6354 1.4528 1.4528 1.3156 1.0464 1.0464 0.0776 1.1389
1.0595 1.0595 0.9435 0.9435 0.4922 0.4922 0.2849 0.2849 0.7529 0.6615
0.6615 0.5913 0.5913 0.5445 0.5445 0.5440 0.6438 0.6438 0.6469 0.5952
0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77849404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81732091
PAW double counting = 5545.64646873 -5540.42735727
entropy T*S EENTRO = 0.02224824
eigenvalues EBANDS = -815.32689784
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33415710 eV
energy without entropy = -142.35640535 energy(sigma->0) = -142.34157319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.6046793E-03 (-0.5413637E-05)
number of electron 68.0000073 magnetization 1.9998347
augmentation part 3.1760930 magnetization 0.4297468
Broyden mixing:
rms(total) = 0.21494E-02 rms(broyden)= 0.21203E-02
rms(prec ) = 0.22064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
10.4507 7.5737 7.5737 3.0220 2.4682 2.2576 2.2576 1.7711 0.8047 0.8047
1.5364 1.5364 1.4730 1.4730 0.2184 1.3308 0.9845 0.9845 0.0558 1.1360
1.0059 1.0059 0.3905 0.3905 0.9420 0.9420 0.3176 0.3176 0.7885 0.6836
0.6836 0.5581 0.5581 0.6133 0.6133 0.7251 0.5603 0.5603 0.5454 0.6465
0.6465 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77853337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81700127
PAW double counting = 5545.62977651 -5540.41064398
entropy T*S EENTRO = 0.02223961
eigenvalues EBANDS = -815.32715597
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33476178 eV
energy without entropy = -142.35700140 energy(sigma->0) = -142.34217499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3554193E-04 (-0.8899323E-06)
number of electron 68.0000073 magnetization 1.9998376
augmentation part 3.1760937 magnetization 0.4297411
Broyden mixing:
rms(total) = 0.21714E-02 rms(broyden)= 0.21655E-02
rms(prec ) = 0.22578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
8.2513 4.5700 3.7422 3.7422 3.3327 3.3327 2.3297 1.1948 1.1948 0.4032
1.7653 1.6248 1.6248 1.4243 1.4243 0.4355 0.4355 1.4151 0.0703 1.1175
1.0187 1.0187 0.8769 0.8769 0.2634 0.9515 0.9515 0.3976 0.3976 0.6300
0.6300 0.5672 0.5672 0.5338 0.5338 0.6988 0.6988 0.7082 0.7082 0.7342
0.5924 0.6328 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.78006317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81713076
PAW double counting = 5545.61402631 -5540.39488256
entropy T*S EENTRO = 0.02220374
eigenvalues EBANDS = -815.32576655
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33479732 eV
energy without entropy = -142.35700106 energy(sigma->0) = -142.34219857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.6095708E-05 (-0.6615133E-05)
number of electron 68.0000073 magnetization 1.9998376
augmentation part 3.1760937 magnetization 0.4297411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2782.29306528
-Hartree energ DENC = -5268.77891621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.81710970
PAW double counting = 5545.61862974 -5540.39943542
entropy T*S EENTRO = 0.02217294
eigenvalues EBANDS = -815.32691832
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33480342 eV
energy without entropy = -142.35697636 energy(sigma->0) = -142.34219440
--------------------------------------------------------------------------------------------------------
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)
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21 -39.6183 22 -59.4195 23 -57.9627 24 -59.3791 25 -57.9036
26 -59.2509 27 -58.0887
E-fermi : -5.8202 XC(G=0): -1.6258 alpha+bet : -0.7850
spin component 1
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k-point 2 : 0.0000 0.5000 0.0000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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spin component 2
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.361 38.188 0.007 0.003 0.015 0.013 0.005 0.028
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0.020 0.028 -0.003 0.001 8.111 -0.005 0.002 15.142
pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ 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 145.20351 1010.50931 1626.57761 -853.82570 245.43486 -24.79301
Hartree 1055.90262 1864.48260 2348.33186 -638.05305 163.66448 -37.71568
E(xc) -271.50747 -271.33895 -271.34244 -0.39671 0.19530 0.04981
Local -1920.18981 -3610.85455 -4677.11983 1461.11546 -396.08229 64.71684
n-local -127.03310 -131.49915 -125.18840 -5.24944 2.86600 0.78349
augment 20.40248 22.85460 19.04710 2.72579 -1.09387 -0.31460
Kinetic 1081.87254 1097.15390 1065.77005 30.71113 -14.60716 -2.87606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4697392 -9.8127506 -5.0445418 -2.9725110 0.3773319 -0.1492102
in kB -5.1417011 -7.7984953 -4.0090529 -2.3623461 0.2998773 -0.1185819
external PRESSURE = -5.6497498 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
-----------------------------------------------------------------------------------------------
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-.446E+02 -.205E+02 0.508E+01 0.438E+02 0.188E+02 -.506E+01 -.100E+01 -.228E+01 0.946E-01 -.632E-03 -.120E-02 0.959E-04
0.154E+03 0.180E+02 0.120E+03 -.158E+03 -.170E+02 -.125E+03 0.473E+01 -.103E+01 0.460E+01 0.169E-02 -.149E-02 0.241E-02
0.267E+02 -.125E+03 0.118E+03 -.262E+02 0.126E+03 -.118E+03 -.508E+00 -.210E+00 -.133E+00 -.173E-03 -.727E-03 0.961E-03
0.133E+03 -.114E+03 -.374E+02 -.137E+03 0.119E+03 0.391E+02 0.406E+01 -.497E+01 -.167E+01 0.179E-02 -.317E-02 -.180E-02
0.105E+02 -.920E+02 -.140E+03 -.998E+01 0.918E+02 0.140E+03 -.544E+00 0.254E+00 -.278E+00 0.734E-04 -.104E-02 -.110E-02
-.331E+02 0.159E+03 0.110E+03 0.363E+02 -.163E+03 -.115E+03 -.248E+01 0.381E+01 0.490E+01 -.645E-02 0.179E-02 0.387E-02
-.174E+03 0.689E+02 0.148E+02 0.175E+03 -.673E+02 -.143E+02 0.539E+00 0.102E+01 -.373E+00 -.417E-02 -.494E-03 0.853E-03
-----------------------------------------------------------------------------------------------
0.532E+02 0.248E+01 0.331E+02 0.568E-13 0.000E+00 -.426E-13 -.532E+02 -.247E+01 -.331E+02 -.867E-02 -.196E-01 0.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.33264 5.75053 6.07240 0.072116 -0.293293 -0.077484
5.45162 6.55529 4.64185 -0.020575 0.091607 -0.016863
5.50496 6.71711 7.38416 -0.003762 0.099469 0.098121
6.59422 4.70104 6.20821 -0.477202 0.434966 0.269060
10.07032 7.32395 5.03944 0.021008 0.063111 -0.011443
4.00490 5.06458 6.11016 -0.005549 0.029605 0.001545
4.35114 5.92244 3.00017 0.004532 0.000099 0.000629
3.42634 6.85607 4.19934 -0.008270 -0.001851 0.006796
3.90972 8.22731 2.15830 0.002148 0.003242 0.000714
5.66155 7.98210 2.39822 0.001043 0.002893 -0.005608
4.72592 8.92653 3.58386 -0.004902 0.007057 0.003201
4.63517 8.55829 6.95460 -0.004746 -0.001118 -0.003009
3.54391 7.36351 7.71090 0.004211 0.000108 -0.012449
4.22421 9.12786 9.35015 0.001913 0.000407 -0.000387
5.94251 8.71554 9.09640 -0.000303 0.000518 0.003714
4.84575 7.53187 9.85416 0.002945 -0.001360 -0.003634
6.59408 2.94427 5.11536 0.473960 0.195343 0.135064
6.94181 4.40880 4.16864 -0.216675 0.106047 -0.060289
9.10805 3.17284 4.54116 -0.240030 0.639559 0.572082
8.92420 3.48563 6.35773 -0.233447 0.209620 -0.861668
9.21262 5.14361 5.23749 -1.747263 -3.978374 0.112012
4.40311 6.78528 3.68796 0.028506 -0.015377 -0.001219
4.69299 8.05653 2.91252 -0.006588 -0.002971 0.013751
4.57724 7.76048 7.71751 0.023924 -0.018880 0.012744
4.91872 8.31571 9.08672 -0.001847 -0.001541 0.000608
7.12205 3.93253 5.14565 0.704367 -0.194617 -0.313152
8.64050 3.83682 5.32312 1.630486 2.625732 0.137164
-----------------------------------------------------------------------------------
total drift: 0.001036 -0.014439 -0.013114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.3348034206 eV
energy without entropy= -142.3569763599 energy(sigma->0) = -142.34219440
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.973 0.397 2.028
2 1.240 2.936 0.011 4.187
3 1.244 2.930 0.012 4.186
4 1.242 2.938 0.013 4.192
5 1.334 2.486 0.000 3.820
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 0.169
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.164 0.002 0.000 0.166
18 0.168 0.002 0.000 0.170
19 0.159 0.002 0.000 0.160
20 0.158 0.002 0.000 0.160
21 0.120 0.001 0.000 0.120
22 0.665 1.429 0.045 2.138
23 0.674 1.509 0.025 2.208
24 0.664 1.430 0.045 2.139
25 0.674 1.509 0.025 2.208
26 0.663 1.429 0.046 2.138
27 0.664 1.387 0.020 2.072
--------------------------------------------------
tot 12.30 20.98 0.64 33.92
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 0.000 -0.000 0.000
3 0.000 0.004 -0.000 0.004
4 0.000 0.015 -0.000 0.016
5 0.022 1.270 0.000 1.292
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 0.001 0.000 0.000 0.001
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 0.001 -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 0.001 0.000 0.001
27 -0.000 -0.001 0.000 -0.002
--------------------------------------------------
tot 0.02 1.29 0.00 1.32
total amount of memory used by VASP MPI-rank0 222763. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2273. 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): 588.892
User time (sec): 445.584
System time (sec): 143.308
Elapsed time (sec): 594.888
Maximum memory used (kb): 790088.
Average memory used (kb): N/A
Minor page faults: 543852
Major page faults: 0
Voluntary context switches: 78719