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 17:58:02
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 0.380 0.475 0.506- 6 1.49 4 1.63 3 1.65 2 1.65
2 0.388 0.544 0.388- 22 1.43 1 1.65
3 0.392 0.556 0.616- 24 1.43 1 1.65
4 0.470 0.389 0.518- 26 1.43 1 1.63
5 0.750 0.721 0.415-
6 0.285 0.419 0.509- 1 1.49
7 0.310 0.489 0.251- 22 1.11
8 0.244 0.568 0.351- 22 1.11
9 0.278 0.681 0.180- 23 1.10
10 0.403 0.660 0.199- 23 1.10
11 0.336 0.740 0.298- 23 1.10
12 0.329 0.709 0.580- 24 1.11
13 0.251 0.609 0.643- 24 1.11
14 0.300 0.757 0.779- 25 1.10
15 0.423 0.722 0.758- 25 1.10
16 0.345 0.624 0.822- 25 1.10
17 0.477 0.240 0.430- 26 1.11
18 0.493 0.362 0.348- 26 1.10
19 0.650 0.266 0.377- 27 1.14
20 0.638 0.285 0.526- 27 1.14
21 0.649 0.405 0.437- 27 1.05
22 0.313 0.562 0.308- 7 1.11 8 1.11 2 1.43 23 1.52
23 0.334 0.667 0.242- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.325 0.642 0.644- 12 1.11 13 1.11 3 1.43 25 1.52
25 0.350 0.689 0.758- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.510 0.324 0.429- 18 1.10 17 1.11 4 1.43 27 1.55
27 0.620 0.325 0.442- 21 1.05 19 1.14 20 1.14 26 1.55
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.379872830 0.474740940 0.506373230
0.388186280 0.543868880 0.387790330
0.391622440 0.555851940 0.616095220
0.469640640 0.388657420 0.517949780
0.749698270 0.720659930 0.415381510
0.284636310 0.418611680 0.508879270
0.309822170 0.489290050 0.251470860
0.243605860 0.567927720 0.350551270
0.277767820 0.680743790 0.179582190
0.402931730 0.660464630 0.199117510
0.336483370 0.740162100 0.297524240
0.329108890 0.708755170 0.579965270
0.251442270 0.609107880 0.643174470
0.299964110 0.756687680 0.779484650
0.422693810 0.722389820 0.758314070
0.344505940 0.623810360 0.821766690
0.476770840 0.240041630 0.430498240
0.492504530 0.362085900 0.347780750
0.649989000 0.266155750 0.377226170
0.637503120 0.285402390 0.525889930
0.649339210 0.405431950 0.436915890
0.313465130 0.561817490 0.308079810
0.333910700 0.667079040 0.242319880
0.325223540 0.642341210 0.643708470
0.349591960 0.689000720 0.757659090
0.509647360 0.323976330 0.428982860
0.620088190 0.325481620 0.442199760
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)
0.37987283 0.47474094 0.50637323
0.38818628 0.54386888 0.38779033
0.39162244 0.55585194 0.61609522
0.46964064 0.38865742 0.51794978
0.74969827 0.72065993 0.41538151
0.28463631 0.41861168 0.50887927
0.30982217 0.48929005 0.25147086
0.24360586 0.56792772 0.35055127
0.27776782 0.68074379 0.17958219
0.40293173 0.66046463 0.19911751
0.33648337 0.74016210 0.29752424
0.32910889 0.70875517 0.57996527
0.25144227 0.60910788 0.64317447
0.29996411 0.75668768 0.77948465
0.42269381 0.72238982 0.75831407
0.34450594 0.62381036 0.82176669
0.47677084 0.24004163 0.43049824
0.49250453 0.36208590 0.34778075
0.64998900 0.26615575 0.37722617
0.63750312 0.28540239 0.52588993
0.64933921 0.40543195 0.43691589
0.31346513 0.56181749 0.30807981
0.33391070 0.66707904 0.24231988
0.32522354 0.64234121 0.64370847
0.34959196 0.68900072 0.75765909
0.50964736 0.32397633 0.42898286
0.62008819 0.32548162 0.44219976
position of ions in cartesian coordinates (Angst):
5.31821962 5.69689128 6.07647876
5.43460792 6.52642656 4.65348396
5.48271416 6.67022328 7.39314264
6.57496896 4.66388904 6.21539736
10.49577578 8.64791916 4.98457812
3.98490834 5.02334016 6.10655124
4.33751038 5.87148060 3.01765032
3.41048204 6.81513264 4.20661524
3.88874948 8.16892548 2.15498628
5.64104422 7.92557556 2.38941012
4.71076718 8.88194520 3.57029088
4.60752446 8.50506204 6.95958324
3.52019178 7.30929456 7.71809364
4.19949754 9.08025216 9.35381580
5.91771334 8.66867784 9.09976884
4.82308316 7.48572432 9.86120028
6.67479176 2.88049956 5.16597888
6.89506342 4.34503080 4.17336900
9.09984600 3.19386900 4.52671404
8.92504368 3.42482868 6.31067916
9.09074894 4.86518340 5.24299068
4.38851182 6.74180988 3.69695772
4.67474980 8.00494848 2.90783856
4.55312956 7.70809452 7.72450164
4.89428744 8.26800864 9.09190908
7.13506304 3.88771596 5.14779432
8.68123466 3.90577944 5.30639712
--------------------------------------------------------------------------------------------------------
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 222756. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2266. 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 1337
Maximum index for augmentation-charges 1346 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) : 0.4748403E+03 (-0.1853020E+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 = 2677.59217001
-Hartree energ DENC = -4883.29185666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32242966
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = 0.01786942
eigenvalues EBANDS = -466.06814265
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.84029158 eV
energy without entropy = 474.82242216 energy(sigma->0) = 474.83433511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.4705412E+03 (-0.4477859E+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 = 2677.59217001
-Hartree energ DENC = -4883.29185666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32242966
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00053090
eigenvalues EBANDS = -936.59090131
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29913260 eV
energy without entropy = 4.29966350 energy(sigma->0) = 4.29930957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1523901E+03 (-0.1515363E+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 = 2677.59217001
-Hartree energ DENC = -4883.29185666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32242966
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01701112
eigenvalues EBANDS = -1088.96449838
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.09094469 eV
energy without entropy = -148.07393357 energy(sigma->0) = -148.08527432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9459282E+01 (-0.9389448E+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 = 2677.59217001
-Hartree energ DENC = -4883.29185666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32242966
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05722510
eigenvalues EBANDS = -1098.38356612
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.55022641 eV
energy without entropy = -157.49300131 energy(sigma->0) = -157.53115138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) :-0.2344086E+00 (-0.2341326E+00)
number of electron 68.0000026 magnetization 1.4994784
augmentation part 3.6510179 magnetization -0.0733245
Broyden mixing:
rms(total) = 0.22437E+01 rms(broyden)= 0.22418E+01
rms(prec ) = 0.26059E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -4883.29185666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32242966
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05726771
eigenvalues EBANDS = -1098.61793210
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78463501 eV
energy without entropy = -157.72736729 energy(sigma->0) = -157.76554577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1330948E+02 (-0.2866210E+01)
number of electron 68.0000027 magnetization 1.6777592
augmentation part 3.2828660 magnetization 0.1337491
Broyden mixing:
rms(total) = 0.11268E+01 rms(broyden)= 0.11264E+01
rms(prec ) = 0.12574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5016.10208172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.93598729
PAW double counting = 3325.38245740 -3319.90674420
entropy T*S EENTRO = -0.06713006
eigenvalues EBANDS = -959.72930012
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.47515251 eV
energy without entropy = -144.40802245 energy(sigma->0) = -144.45277582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1362557E+01 (-0.5234286E+00)
number of electron 68.0000006 magnetization 1.7776539
augmentation part 3.1895020 magnetization 0.2130714
Broyden mixing:
rms(total) = 0.70553E+00 rms(broyden)= 0.70028E+00
rms(prec ) = 0.75937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
1.2530 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5083.95864515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.41191398
PAW double counting = 4652.69817073 -4647.62794827
entropy T*S EENTRO = -0.00612068
eigenvalues EBANDS = -893.64162494
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.11259543 eV
energy without entropy = -143.10647475 energy(sigma->0) = -143.11055521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.1083389E+00 (-0.1555087E+00)
number of electron 68.0000001 magnetization 1.8646899
augmentation part 3.2156023 magnetization 0.2955375
Broyden mixing:
rms(total) = 0.39374E+00 rms(broyden)= 0.39170E+00
rms(prec ) = 0.43612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
1.7305 1.0912 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5105.13902699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.63673051
PAW double counting = 5175.05522300 -5169.84324659
entropy T*S EENTRO = 0.01650264
eigenvalues EBANDS = -873.95877580
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22093433 eV
energy without entropy = -143.23743697 energy(sigma->0) = -143.22643521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) : 0.1946154E-01 (-0.2088186E-01)
number of electron 68.0000001 magnetization 1.9318442
augmentation part 3.1987700 magnetization 0.3637725
Broyden mixing:
rms(total) = 0.15899E+00 rms(broyden)= 0.15885E+00
rms(prec ) = 0.19169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.1262 1.2076 1.2076 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5125.87634439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.56178466
PAW double counting = 5509.12953682 -5504.03708865
entropy T*S EENTRO = 0.01657029
eigenvalues EBANDS = -854.00759042
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20147278 eV
energy without entropy = -143.21804308 energy(sigma->0) = -143.20699622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.1887124E-01 (-0.8685888E-02)
number of electron 68.0000001 magnetization 1.9502164
augmentation part 3.1909868 magnetization 0.3840525
Broyden mixing:
rms(total) = 0.61388E-01 rms(broyden)= 0.61067E-01
rms(prec ) = 0.95612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.1906 1.5297 1.1212 0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5140.38261487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.20076538
PAW double counting = 5655.02147852 -5649.86357093
entropy T*S EENTRO = 0.03515093
eigenvalues EBANDS = -840.20546946
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18260154 eV
energy without entropy = -143.21775247 energy(sigma->0) = -143.19431852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.4192341E-02 (-0.1129530E-02)
number of electron 68.0000001 magnetization 1.9771872
augmentation part 3.1915335 magnetization 0.4112558
Broyden mixing:
rms(total) = 0.38745E-01 rms(broyden)= 0.38682E-01
rms(prec ) = 0.70625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.0424 2.0424 1.0131 1.0131 0.7316 0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5144.30621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.27956329
PAW double counting = 5647.40223782 -5642.26450467
entropy T*S EENTRO = 0.03389931
eigenvalues EBANDS = -836.33504845
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17840920 eV
energy without entropy = -143.21230851 energy(sigma->0) = -143.18970897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.8908600E-02 (-0.1301807E-02)
number of electron 68.0000003 magnetization 1.9759450
augmentation part 3.2011871 magnetization 0.4053117
Broyden mixing:
rms(total) = 0.24758E+00 rms(broyden)= 0.24626E+00
rms(prec ) = 0.28210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
2.0417 2.0417 1.0116 1.0116 0.7366 0.6726 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5150.48478840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.37240872
PAW double counting = 5633.33267724 -5628.15234378
entropy T*S EENTRO = -0.00769403
eigenvalues EBANDS = -830.25923644
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18731780 eV
energy without entropy = -143.17962377 energy(sigma->0) = -143.18475312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.2587784E-01 (-0.2573459E-03)
number of electron 68.0000003 magnetization 1.9863527
augmentation part 3.2000180 magnetization 0.4164084
Broyden mixing:
rms(total) = 0.20012E+00 rms(broyden)= 0.20011E+00
rms(prec ) = 0.22923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.0441 2.0441 1.0608 1.0608 0.7244 0.6882 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5150.11259271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.37509982
PAW double counting = 5632.74148028 -5627.56494858
entropy T*S EENTRO = -0.00271369
eigenvalues EBANDS = -830.60942398
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16143996 eV
energy without entropy = -143.15872628 energy(sigma->0) = -143.16053540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4470628E-02 (-0.1533361E-02)
number of electron 68.0000002 magnetization 1.9865526
augmentation part 3.1981414 magnetization 0.4159245
Broyden mixing:
rms(total) = 0.13405E+00 rms(broyden)= 0.13385E+00
rms(prec ) = 0.15689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.0674 1.7616 1.2761 1.2761 0.8866 0.8866 0.5965 0.5965 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5153.13303118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.43061296
PAW double counting = 5639.45581438 -5634.27762427
entropy T*S EENTRO = -0.00126127
eigenvalues EBANDS = -827.65208012
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16591059 eV
energy without entropy = -143.16464933 energy(sigma->0) = -143.16549017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.7245800E-02 (-0.1028612E-02)
number of electron 68.0000000 magnetization 1.9959842
augmentation part 3.1937736 magnetization 0.4275998
Broyden mixing:
rms(total) = 0.38325E-01 rms(broyden)= 0.34552E-01
rms(prec ) = 0.46748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
2.0117 2.0117 1.1909 1.1909 0.8620 0.8620 0.7001 0.7001 0.6067 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5153.53500566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.41375032
PAW double counting = 5635.22733224 -5630.05272431
entropy T*S EENTRO = 0.02466664
eigenvalues EBANDS = -827.26283452
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17315639 eV
energy without entropy = -143.19782304 energy(sigma->0) = -143.18137861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1481827E-01 (-0.5882498E-03)
number of electron 68.0000000 magnetization 1.9995699
augmentation part 3.1956084 magnetization 0.4300346
Broyden mixing:
rms(total) = 0.54554E-01 rms(broyden)= 0.54272E-01
rms(prec ) = 0.64740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
2.0531 2.0531 1.2377 1.2377 0.9541 0.9541 0.6902 0.6902 0.5116 0.5116
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5156.49919620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.44906612
PAW double counting = 5623.96581742 -5618.79273366
entropy T*S EENTRO = 0.01284801
eigenvalues EBANDS = -824.33543524
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18797466 eV
energy without entropy = -143.20082267 energy(sigma->0) = -143.19225733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.3628237E-02 (-0.3935524E-03)
number of electron 67.9999999 magnetization 2.0008920
augmentation part 3.1943910 magnetization 0.4308291
Broyden mixing:
rms(total) = 0.71444E-01 rms(broyden)= 0.71343E-01
rms(prec ) = 0.84524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
2.0717 2.0717 1.1580 1.1580 0.9506 0.9506 0.6980 0.6980 0.5949 0.5949
0.5013 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5158.29157512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.47407410
PAW double counting = 5618.48546578 -5613.31268438
entropy T*S EENTRO = 0.00833158
eigenvalues EBANDS = -822.56687375
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19160290 eV
energy without entropy = -143.19993447 energy(sigma->0) = -143.19438009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.6171934E-03 (-0.7582079E-03)
number of electron 67.9999997 magnetization 2.0006857
augmentation part 3.1923850 magnetization 0.4316614
Broyden mixing:
rms(total) = 0.25869E-01 rms(broyden)= 0.23776E-01
rms(prec ) = 0.27443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.6410 2.1750 2.1750 1.3073 1.3073 1.0171 1.0171 0.6311 0.6311 0.7579
0.6392 0.6037 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5159.65285321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.48732056
PAW double counting = 5615.77732114 -5610.60346088
entropy T*S EENTRO = 0.02012053
eigenvalues EBANDS = -821.23232713
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19222009 eV
energy without entropy = -143.21234062 energy(sigma->0) = -143.19892693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.4706408E-02 (-0.6708300E-04)
number of electron 67.9999997 magnetization 2.0028721
augmentation part 3.1924315 magnetization 0.4339695
Broyden mixing:
rms(total) = 0.24917E-01 rms(broyden)= 0.24747E-01
rms(prec ) = 0.28413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
3.7529 2.2510 2.2510 1.6223 1.6223 1.0068 1.0068 0.6548 0.6548 0.7559
0.6602 0.6344 0.6344 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5159.73207436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.48502172
PAW double counting = 5615.80468032 -5610.63101700
entropy T*S EENTRO = 0.02104739
eigenvalues EBANDS = -821.15624346
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19692650 eV
energy without entropy = -143.21797389 energy(sigma->0) = -143.20394230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.8876854E-02 (-0.6645382E-03)
number of electron 67.9999998 magnetization 2.0063224
augmentation part 3.1922501 magnetization 0.4373177
Broyden mixing:
rms(total) = 0.26542E-01 rms(broyden)= 0.26228E-01
rms(prec ) = 0.30284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.4591 2.6201 2.6201 1.7263 1.7263 1.0108 1.0108 0.6451 0.6451 0.7622
0.7622 0.6385 0.6385 0.5740 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5159.83008123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.49849360
PAW double counting = 5613.99681080 -5608.82038939
entropy T*S EENTRO = 0.02181867
eigenvalues EBANDS = -821.06636098
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18804964 eV
energy without entropy = -143.20986832 energy(sigma->0) = -143.19532254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.4341926E-02 (-0.1206695E-02)
number of electron 68.0000000 magnetization 2.0070397
augmentation part 3.1916974 magnetization 0.4381447
Broyden mixing:
rms(total) = 0.33252E-01 rms(broyden)= 0.32544E-01
rms(prec ) = 0.37706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
6.5984 2.8495 2.8495 1.6114 1.6114 1.1022 1.1022 0.6521 0.6521 0.8209
0.8209 0.6889 0.6889 0.6205 0.6205 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5160.54557342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52098163
PAW double counting = 5611.02097446 -5605.84363707
entropy T*S EENTRO = 0.02425539
eigenvalues EBANDS = -820.37236760
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18370772 eV
energy without entropy = -143.20796311 energy(sigma->0) = -143.19179285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.4792043E-03 (-0.8508031E-03)
number of electron 68.0000001 magnetization 2.0068570
augmentation part 3.1915535 magnetization 0.4381656
Broyden mixing:
rms(total) = 0.35389E-01 rms(broyden)= 0.34766E-01
rms(prec ) = 0.40710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
8.1045 3.6166 2.6825 1.6063 1.6063 1.3806 1.3806 0.9788 0.9788 0.6580
0.6580 0.7457 0.7457 0.6293 0.6293 0.6371 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5161.16653813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52985738
PAW double counting = 5609.67637313 -5604.50129882
entropy T*S EENTRO = 0.02648621
eigenvalues EBANDS = -819.75976718
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18322851 eV
energy without entropy = -143.20971472 energy(sigma->0) = -143.19205725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.4653913E-02 (-0.4517979E-02)
number of electron 68.0000005 magnetization 2.0057421
augmentation part 3.1916585 magnetization 0.4372907
Broyden mixing:
rms(total) = 0.39113E-01 rms(broyden)= 0.36503E-01
rms(prec ) = 0.44024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
8.6696 3.8924 2.6659 1.8246 1.3968 1.3968 1.4526 1.0194 1.0194 0.6589
0.6589 0.7701 0.7701 0.2386 0.6069 0.6069 0.6115 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5162.32293263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.54837440
PAW double counting = 5608.25788674 -5603.08472626
entropy T*S EENTRO = 0.03026801
eigenvalues EBANDS = -818.61910376
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17857460 eV
energy without entropy = -143.20884261 energy(sigma->0) = -143.18866394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.9703288E-02 (-0.5370768E-03)
number of electron 68.0000006 magnetization 2.0035320
augmentation part 3.1916465 magnetization 0.4350317
Broyden mixing:
rms(total) = 0.32943E-01 rms(broyden)= 0.32171E-01
rms(prec ) = 0.39011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
9.0723 4.0448 2.6789 1.9905 1.2847 1.2847 1.2662 1.1605 1.1605 0.6534
0.6534 0.7635 0.7635 0.7543 0.7543 0.6212 0.6212 0.6196 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5162.56626364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.54000512
PAW double counting = 5608.48473823 -5603.31097731
entropy T*S EENTRO = 0.02952176
eigenvalues EBANDS = -818.37696094
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18827789 eV
energy without entropy = -143.21779965 energy(sigma->0) = -143.19811848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.2010389E-02 (-0.1083792E-02)
number of electron 68.0000008 magnetization 2.0005476
augmentation part 3.1917083 magnetization 0.4318908
Broyden mixing:
rms(total) = 0.26889E-01 rms(broyden)= 0.25583E-01
rms(prec ) = 0.30895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
9.8683 3.9891 2.9944 2.0279 1.7684 1.7684 1.2508 1.2508 1.2347 0.9318
0.9318 0.6564 0.6564 0.2386 0.7405 0.7405 0.6189 0.6189 0.6109 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5162.80249738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53469950
PAW double counting = 5611.13939673 -5605.96365909
entropy T*S EENTRO = 0.02747860
eigenvalues EBANDS = -818.13736553
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19028828 eV
energy without entropy = -143.21776688 energy(sigma->0) = -143.19944781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.2329883E-02 (-0.1757052E-02)
number of electron 68.0000011 magnetization 1.9989681
augmentation part 3.1917430 magnetization 0.4302181
Broyden mixing:
rms(total) = 0.22280E-01 rms(broyden)= 0.19785E-01
rms(prec ) = 0.23677E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
10.3746 3.8413 3.1789 2.0608 2.0608 1.9885 1.2615 1.2615 1.2610 0.9556
0.9556 0.6571 0.6571 0.2386 0.7534 0.7534 0.6238 0.6238 0.6173 0.5138
0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.01961538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52500795
PAW double counting = 5613.65448025 -5608.47849733
entropy T*S EENTRO = 0.02598382
eigenvalues EBANDS = -817.91163635
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19261816 eV
energy without entropy = -143.21860198 energy(sigma->0) = -143.20127943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.4044834E-02 (-0.4195896E-02)
number of electron 68.0000015 magnetization 1.9992501
augmentation part 3.1915170 magnetization 0.4306536
Broyden mixing:
rms(total) = 0.32319E-01 rms(broyden)= 0.28563E-01
rms(prec ) = 0.33637E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.0920 4.7400 3.9173 2.7461 2.1725 1.8208 1.8208 1.3154 1.2081 1.2081
0.6566 0.6566 0.9429 0.9429 0.2386 0.8918 0.6649 0.6649 0.6461 0.6461
0.6363 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.24538528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53101115
PAW double counting = 5615.11528624 -5609.93798882
entropy T*S EENTRO = 0.02774708
eigenvalues EBANDS = -817.69090258
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18857333 eV
energy without entropy = -143.21632040 energy(sigma->0) = -143.19782235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1482289E-01 (-0.5529289E-03)
number of electron 68.0000014 magnetization 1.9987338
augmentation part 3.1915035 magnetization 0.4299457
Broyden mixing:
rms(total) = 0.20308E-01 rms(broyden)= 0.20275E-01
rms(prec ) = 0.23774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
7.6105 5.1749 4.6370 2.9321 2.1749 1.8973 1.8973 1.2966 1.2966 1.2902
0.6567 0.6567 0.9327 0.9327 0.8620 0.8620 0.2386 0.6511 0.6511 0.6064
0.5925 0.5925 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.28177977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52247623
PAW double counting = 5615.67460071 -5610.49749382
entropy T*S EENTRO = 0.02567735
eigenvalues EBANDS = -817.65853583
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20339622 eV
energy without entropy = -143.22907357 energy(sigma->0) = -143.21195534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.3972449E-02 (-0.1608842E-02)
number of electron 68.0000011 magnetization 1.9985869
augmentation part 3.1915584 magnetization 0.4296916
Broyden mixing:
rms(total) = 0.15428E-01 rms(broyden)= 0.13196E-01
rms(prec ) = 0.15647E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
6.0987 6.0987 5.5802 3.1350 2.2403 1.8544 1.8544 1.3575 1.3575 1.2579
0.9236 0.9236 0.9647 0.6567 0.6567 0.2386 0.8231 0.6531 0.6531 0.6153
0.6153 0.6102 0.5767 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.20847721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51756980
PAW double counting = 5616.19167942 -5611.01551226
entropy T*S EENTRO = 0.02388560
eigenvalues EBANDS = -817.72022801
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19942377 eV
energy without entropy = -143.22330937 energy(sigma->0) = -143.20738564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.5375705E-02 (-0.3261477E-02)
number of electron 68.0000008 magnetization 1.9986432
augmentation part 3.1920214 magnetization 0.4296019
Broyden mixing:
rms(total) = 0.13436E-01 rms(broyden)= 0.43527E-02
rms(prec ) = 0.51646E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
6.7006 5.6295 5.4445 3.1445 2.2453 1.8658 1.8658 1.3569 1.3569 1.2568
0.9887 0.9185 0.9185 0.6567 0.6567 0.2386 0.8133 0.6535 0.6535 0.6105
0.6105 0.6081 0.5663 0.5663 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.24566422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51611079
PAW double counting = 5616.33203555 -5611.15701773
entropy T*S EENTRO = 0.02147082
eigenvalues EBANDS = -817.67264217
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19404807 eV
energy without entropy = -143.21551888 energy(sigma->0) = -143.20120500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.1142429E-01 (-0.1154507E-03)
number of electron 68.0000008 magnetization 1.9986458
augmentation part 3.1919815 magnetization 0.4295112
Broyden mixing:
rms(total) = 0.66002E-02 rms(broyden)= 0.58710E-02
rms(prec ) = 0.68025E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
7.1733 5.8981 5.1623 3.0951 2.2640 1.8312 1.8312 1.0132 1.0132 1.3272
1.3272 1.3276 0.6567 0.6567 0.9149 0.9149 0.2386 0.8867 0.8867 0.6221
0.6221 0.6105 0.6414 0.6414 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.29972802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51063731
PAW double counting = 5616.30092249 -5611.12596955
entropy T*S EENTRO = 0.02037510
eigenvalues EBANDS = -817.62336858
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20547236 eV
energy without entropy = -143.22584746 energy(sigma->0) = -143.21226406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1827867E-03 (-0.1028092E-03)
number of electron 68.0000008 magnetization 1.9987108
augmentation part 3.1918068 magnetization 0.4297584
Broyden mixing:
rms(total) = 0.84168E-02 rms(broyden)= 0.83012E-02
rms(prec ) = 0.95692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
8.0256 5.8686 4.2357 3.1053 2.2596 1.8996 1.8996 1.3391 1.3391 0.7232
1.3291 0.7885 0.7885 0.6567 0.6567 0.9187 0.9187 0.8889 0.8889 0.2386
0.6436 0.6436 0.6120 0.6120 0.6248 0.6248 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.29700651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51192615
PAW double counting = 5615.98937286 -5610.81420122
entropy T*S EENTRO = 0.02246079
eigenvalues EBANDS = -817.62986610
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20565515 eV
energy without entropy = -143.22811593 energy(sigma->0) = -143.21314207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.9235887E-04 (-0.2157382E-03)
number of electron 68.0000007 magnetization 1.9990011
augmentation part 3.1916870 magnetization 0.4301606
Broyden mixing:
rms(total) = 0.12973E-01 rms(broyden)= 0.12659E-01
rms(prec ) = 0.14955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
8.1287 5.8686 4.1010 3.1071 2.2592 1.8977 1.8977 1.0117 1.3392 1.3392
1.3332 0.8057 0.8057 0.6567 0.6567 0.9187 0.9187 0.8876 0.8876 0.2386
0.6244 0.6244 0.6081 0.6425 0.6425 0.6144 0.6144 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.28294129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51252272
PAW double counting = 5615.66727619 -5610.49254074
entropy T*S EENTRO = 0.02376818
eigenvalues EBANDS = -817.64549146
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20574751 eV
energy without entropy = -143.22951569 energy(sigma->0) = -143.21367023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.2150144E-02 (-0.9256057E-03)
number of electron 68.0000006 magnetization 1.9994821
augmentation part 3.1915776 magnetization 0.4306605
Broyden mixing:
rms(total) = 0.15302E-01 rms(broyden)= 0.13924E-01
rms(prec ) = 0.16428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
6.4307 6.4307 5.8867 3.0843 2.3586 2.3586 2.2510 2.1422 2.1422 1.3546
1.3546 1.3098 0.8609 0.8609 0.9339 0.9339 0.6566 0.6566 0.8756 0.8756
0.2386 0.6675 0.6675 0.6099 0.6099 0.6258 0.6258 0.6188 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.30945245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51542834
PAW double counting = 5615.41632530 -5610.24190145
entropy T*S EENTRO = 0.02402048
eigenvalues EBANDS = -817.61967646
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20359736 eV
energy without entropy = -143.22761784 energy(sigma->0) = -143.21160419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.2696670E-01 (-0.1272512E-01)
number of electron 67.9999999 magnetization 1.9998510
augmentation part 3.1912626 magnetization 0.4314828
Broyden mixing:
rms(total) = 0.36787E-01 rms(broyden)= 0.28786E-01
rms(prec ) = 0.34068E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
6.0709 6.0709 6.1836 3.2758 3.2758 3.3069 2.2202 2.2202 2.2466 1.4561
1.4561 1.2934 1.0845 1.0845 0.6566 0.6566 0.9624 0.9624 0.2386 0.7917
0.7917 0.7558 0.7558 0.6614 0.6614 0.6285 0.6071 0.6071 0.5724 0.5724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.26082468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53352777
PAW double counting = 5615.05269382 -5609.87915286
entropy T*S EENTRO = 0.02775072
eigenvalues EBANDS = -817.66228432
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17663066 eV
energy without entropy = -143.20438138 energy(sigma->0) = -143.18588090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.1963094E-02 (-0.1055585E-01)
number of electron 67.9999995 magnetization 1.9998276
augmentation part 3.1910477 magnetization 0.4317356
Broyden mixing:
rms(total) = 0.46927E-01 rms(broyden)= 0.40829E-01
rms(prec ) = 0.48850E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
6.4013 6.0213 6.0213 3.2005 3.2005 3.2456 2.3084 2.0794 2.0794 1.5422
1.5422 1.1611 1.1611 1.2367 0.9993 0.9993 0.6566 0.6566 0.7463 0.7463
0.2386 0.7576 0.7576 0.6536 0.6536 0.5588 0.5588 0.6261 0.6157 0.6157
0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.30829217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.54311204
PAW double counting = 5615.12456280 -5609.95125372
entropy T*S EENTRO = 0.03159019
eigenvalues EBANDS = -817.62604559
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17466756 eV
energy without entropy = -143.20625775 energy(sigma->0) = -143.18519763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2797329E-01 (-0.5377966E-03)
number of electron 67.9999994 magnetization 1.9999220
augmentation part 3.1907830 magnetization 0.4318948
Broyden mixing:
rms(total) = 0.47644E-01 rms(broyden)= 0.46910E-01
rms(prec ) = 0.56009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
6.4137 6.0961 6.0961 3.1163 3.1163 3.2602 2.3220 2.0115 2.0115 1.5385
1.5385 1.1606 1.1606 1.2137 1.0053 1.0053 0.6566 0.6566 0.7391 0.7391
0.2386 0.7481 0.7481 0.6550 0.6550 0.6267 0.6188 0.6188 0.5385 0.5385
0.5200 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.29063052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52850587
PAW double counting = 5615.09586420 -5609.92307669
entropy T*S EENTRO = 0.03304290
eigenvalues EBANDS = -817.65800550
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20264085 eV
energy without entropy = -143.23568375 energy(sigma->0) = -143.21365515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.4863207E-02 (-0.3004259E-04)
number of electron 67.9999994 magnetization 1.9999875
augmentation part 3.1908292 magnetization 0.4318520
Broyden mixing:
rms(total) = 0.44012E-01 rms(broyden)= 0.43979E-01
rms(prec ) = 0.52399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
6.4483 5.9563 5.9563 3.8367 3.8367 3.3164 2.3018 1.9395 1.9395 1.5031
1.5031 0.4868 1.3008 1.1178 1.1178 1.0034 1.0034 0.6566 0.6566 0.8001
0.8001 0.2386 0.7314 0.7314 0.5710 0.5710 0.6556 0.6556 0.6216 0.6216
0.6312 0.5180 0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32189372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52564910
PAW double counting = 5614.95415676 -5609.78134626
entropy T*S EENTRO = 0.03209212
eigenvalues EBANDS = -817.62782096
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20750406 eV
energy without entropy = -143.23959618 energy(sigma->0) = -143.21820143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1339064E-03 (-0.2144576E-04)
number of electron 67.9999994 magnetization 2.0001794
augmentation part 3.1908353 magnetization 0.4319970
Broyden mixing:
rms(total) = 0.42593E-01 rms(broyden)= 0.42584E-01
rms(prec ) = 0.50699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
5.8855 5.8855 6.4116 4.6699 4.6699 3.2935 2.3120 1.8599 1.8599 1.4908
1.4908 0.7489 1.3039 1.0868 1.0868 1.0110 1.0110 0.8485 0.8485 0.6566
0.6566 0.2386 0.5711 0.5711 0.7099 0.7099 0.6645 0.6645 0.6307 0.6307
0.6328 0.5265 0.5104 0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.35663857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52595737
PAW double counting = 5614.84510652 -5609.67253827
entropy T*S EENTRO = 0.03185102
eigenvalues EBANDS = -817.59303493
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20763796 eV
energy without entropy = -143.23948899 energy(sigma->0) = -143.21825497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) : 0.7149445E-04 (-0.4633170E-04)
number of electron 67.9999994 magnetization 2.0001799
augmentation part 3.1908409 magnetization 0.4319685
Broyden mixing:
rms(total) = 0.42113E-01 rms(broyden)= 0.42104E-01
rms(prec ) = 0.49945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
6.5422 6.1134 6.1134 3.4076 3.4076 3.2934 2.3031 1.9052 1.9052 1.2060
1.2060 1.5030 1.5030 1.3236 1.1049 1.1049 0.9973 0.9973 0.8597 0.8597
0.6566 0.6566 0.2386 0.6411 0.6411 0.7068 0.7068 0.6599 0.6599 0.6275
0.6275 0.6297 0.5444 0.5444 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.41339693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52774018
PAW double counting = 5614.62418243 -5609.45176024
entropy T*S EENTRO = 0.03171334
eigenvalues EBANDS = -817.53770414
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20756647 eV
energy without entropy = -143.23927981 energy(sigma->0) = -143.21813758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1058965E-03 (-0.1266173E-05)
number of electron 67.9999994 magnetization 2.0001788
augmentation part 3.1908299 magnetization 0.4319671
Broyden mixing:
rms(total) = 0.41933E-01 rms(broyden)= 0.41932E-01
rms(prec ) = 0.49739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
6.5378 6.1883 6.1883 3.3012 3.1723 3.1723 2.3136 1.9618 1.9618 1.3553
1.3553 1.4988 1.4988 1.3194 1.1116 1.1116 0.9957 0.9957 0.8637 0.8637
0.6566 0.6566 0.0579 0.2386 0.6554 0.6554 0.6904 0.6904 0.6549 0.6549
0.6357 0.6357 0.6299 0.5418 0.5418 0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.41421903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52761870
PAW double counting = 5614.62149933 -5609.44907397
entropy T*S EENTRO = 0.03167648
eigenvalues EBANDS = -817.53683276
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20767237 eV
energy without entropy = -143.23934884 energy(sigma->0) = -143.21823119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.8481793E-04 (-0.6848972E-05)
number of electron 67.9999994 magnetization 2.0003314
augmentation part 3.1908388 magnetization 0.4321028
Broyden mixing:
rms(total) = 0.41136E-01 rms(broyden)= 0.41133E-01
rms(prec ) = 0.48803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
6.9076 5.9123 5.9123 4.6421 4.6421 3.0523 2.3797 1.6376 1.6376 1.5024
1.5024 0.8702 0.8702 1.1428 1.1428 0.9948 0.9948 1.1401 0.9850 0.9850
0.6566 0.6566 0.7987 0.7987 0.2386 0.6858 0.6858 0.6525 0.6525 0.6643
0.6301 0.6301 0.5636 0.5636 0.5491 0.5491 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.41590285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52730554
PAW double counting = 5614.58765140 -5609.41520552
entropy T*S EENTRO = 0.03148310
eigenvalues EBANDS = -817.53457811
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20758755 eV
energy without entropy = -143.23907065 energy(sigma->0) = -143.21808191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1879026E-02 (-0.5516353E-03)
number of electron 67.9999995 magnetization 2.0002236
augmentation part 3.1906256 magnetization 0.4321644
Broyden mixing:
rms(total) = 0.49701E-01 rms(broyden)= 0.49573E-01
rms(prec ) = 0.58452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
6.7175 6.0802 6.0802 4.1966 4.1966 3.1933 2.2770 1.7753 1.7753 0.9632
0.9632 1.1810 1.1810 1.3594 1.3594 1.0838 1.0838 1.1736 1.0113 1.0113
0.6566 0.6566 0.8347 0.8347 0.2386 0.7177 0.7177 0.5793 0.5793 0.6417
0.6417 0.6264 0.6268 0.6268 0.5642 0.5642 0.5130 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.45011109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53325817
PAW double counting = 5613.74683829 -5608.57471307
entropy T*S EENTRO = 0.03326906
eigenvalues EBANDS = -817.50590878
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20570852 eV
energy without entropy = -143.23897758 energy(sigma->0) = -143.21679821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.4380005E-02 (-0.1517385E-02)
number of electron 67.9999996 magnetization 2.0002433
augmentation part 3.1907326 magnetization 0.4320813
Broyden mixing:
rms(total) = 0.46422E-01 rms(broyden)= 0.45832E-01
rms(prec ) = 0.54107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
6.7519 6.0676 6.0676 4.6888 4.6888 3.1421 2.2653 1.8270 1.8270 1.0911
1.2573 1.2573 0.7753 1.3789 1.3789 1.1816 1.0406 1.0406 1.0161 1.0161
0.8520 0.8520 0.6566 0.6566 0.2386 0.7140 0.7140 0.5812 0.5812 0.6311
0.6311 0.6202 0.6202 0.6196 0.5763 0.5763 0.4227 0.4227 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46473298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53390951
PAW double counting = 5613.56280830 -5608.39041512
entropy T*S EENTRO = 0.03239815
eigenvalues EBANDS = -817.48695528
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20132852 eV
energy without entropy = -143.23372667 energy(sigma->0) = -143.21212790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1616788E-02 (-0.6740208E-03)
number of electron 67.9999998 magnetization 2.0002174
augmentation part 3.1906714 magnetization 0.4321155
Broyden mixing:
rms(total) = 0.49657E-01 rms(broyden)= 0.49320E-01
rms(prec ) = 0.57993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
6.2270 6.2270 6.6248 5.4947 5.4947 3.1178 2.0039 2.0039 1.9669 1.2412
1.4044 1.4044 1.4963 1.4963 0.6964 1.0208 1.0208 1.0799 1.0799 1.0632
0.8778 0.8778 0.6566 0.6566 0.7757 0.7757 0.2386 0.7347 0.7347 0.6592
0.6592 0.5595 0.5595 0.6435 0.6143 0.6143 0.5826 0.5826 0.4174 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.50146010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53547986
PAW double counting = 5613.46900210 -5608.29665529
entropy T*S EENTRO = 0.03304802
eigenvalues EBANDS = -817.45401879
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20294531 eV
energy without entropy = -143.23599332 energy(sigma->0) = -143.21396131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.6222029E-02 (-0.2633360E-02)
number of electron 68.0000000 magnetization 2.0002121
augmentation part 3.1906082 magnetization 0.4320959
Broyden mixing:
rms(total) = 0.53049E-01 rms(broyden)= 0.52041E-01
rms(prec ) = 0.61115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
6.2192 6.2192 6.6666 5.4403 5.4403 3.1302 2.0160 1.9814 1.9814 1.2321
1.3999 1.3999 1.4821 1.4821 0.6975 1.0122 1.0122 1.0983 1.0627 1.0627
0.8686 0.8686 0.0846 0.6566 0.6566 0.7787 0.7787 0.2386 0.7384 0.7384
0.6580 0.6580 0.5609 0.5609 0.6427 0.6124 0.6124 0.5850 0.5850 0.4181
0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.57024157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.54185519
PAW double counting = 5613.50383172 -5608.33131212
entropy T*S EENTRO = 0.03377068
eigenvalues EBANDS = -817.38628606
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19672328 eV
energy without entropy = -143.23049396 energy(sigma->0) = -143.20798017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.8768435E-02 (-0.1187197E-03)
number of electron 68.0000000 magnetization 2.0001287
augmentation part 3.1906082 magnetization 0.4319759
Broyden mixing:
rms(total) = 0.49306E-01 rms(broyden)= 0.49290E-01
rms(prec ) = 0.57884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
6.3011 6.3011 6.7539 5.4476 5.4476 3.2219 1.9927 1.9927 1.2076 1.8635
1.4145 1.4145 1.5551 1.5551 0.6962 0.5575 1.0976 1.0976 1.1295 0.8847
0.8847 1.0088 1.0088 0.6566 0.6566 0.7679 0.7679 0.2386 0.7204 0.7204
0.6632 0.6632 0.5663 0.5663 0.6577 0.6130 0.6130 0.5870 0.5870 0.2875
0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.55316754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53488112
PAW double counting = 5613.39365447 -5608.22115430
entropy T*S EENTRO = 0.03300282
eigenvalues EBANDS = -817.40436716
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20549171 eV
energy without entropy = -143.23849453 energy(sigma->0) = -143.21649265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1830634E-02 (-0.5426073E-03)
number of electron 68.0000001 magnetization 2.0000839
augmentation part 3.1907150 magnetization 0.4318887
Broyden mixing:
rms(total) = 0.46101E-01 rms(broyden)= 0.45879E-01
rms(prec ) = 0.53969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
6.8936 6.3592 6.3592 5.5357 5.5357 3.2852 2.0729 1.9905 1.9905 1.4488
1.4488 1.0888 0.9899 1.5249 1.5249 0.6941 1.1361 1.1361 0.8902 0.8902
1.0832 0.9965 0.9965 0.6566 0.6566 0.7614 0.7614 0.2386 0.7204 0.7204
0.6620 0.6620 0.5568 0.5568 0.6610 0.6209 0.6209 0.5764 0.5764 0.4043
0.4043 0.4187 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.54492200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53342221
PAW double counting = 5613.24383894 -5608.07107356
entropy T*S EENTRO = 0.03231323
eigenvalues EBANDS = -817.40889880
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20366108 eV
energy without entropy = -143.23597431 energy(sigma->0) = -143.21443215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.2396436E-03 (-0.3483808E-03)
number of electron 68.0000002 magnetization 1.9999730
augmentation part 3.1907376 magnetization 0.4318008
Broyden mixing:
rms(total) = 0.46837E-01 rms(broyden)= 0.46645E-01
rms(prec ) = 0.54798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
6.5125 6.5125 6.8605 4.9923 4.9923 3.7449 2.2820 2.1245 2.1245 1.3511
1.3511 1.5822 1.5822 0.6921 1.4229 1.4229 1.1986 1.1986 0.9151 0.9151
1.0824 0.9800 0.9800 0.6566 0.6566 0.7140 0.7140 0.2386 0.6720 0.6720
0.7169 0.6746 0.6746 0.6837 0.6837 0.5899 0.5899 0.6279 0.6279 0.5545
0.5545 0.4505 0.4505 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.53798214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53310919
PAW double counting = 5613.18419539 -5608.01137488
entropy T*S EENTRO = 0.03239370
eigenvalues EBANDS = -817.41590087
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20390072 eV
energy without entropy = -143.23629442 energy(sigma->0) = -143.21469862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.8038090E-02 (-0.2867353E-02)
number of electron 68.0000005 magnetization 1.9999414
augmentation part 3.1908377 magnetization 0.4316639
Broyden mixing:
rms(total) = 0.44027E-01 rms(broyden)= 0.42643E-01
rms(prec ) = 0.50180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7511
11.6689 7.4209 4.8505 4.8505 3.9257 3.9257 3.7747 2.4456 2.1295 1.9793
1.9793 0.4804 1.4381 1.4381 1.2902 0.9926 0.9926 1.1082 1.1082 0.8074
0.8074 0.3976 0.3976 0.1652 0.7220 0.7220 0.4575 0.4575 0.6147 0.6147
0.4617 0.4617 0.7135 0.7135 0.5866 0.5866 0.6553 0.6553 0.6496 0.5986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.52270062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53499661
PAW double counting = 5613.19152532 -5608.01813304
entropy T*S EENTRO = 0.03146228
eigenvalues EBANDS = -817.42467207
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19586263 eV
energy without entropy = -143.22732491 energy(sigma->0) = -143.20635006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.2715176E-02 (-0.1265460E-02)
number of electron 68.0000007 magnetization 1.9999333
augmentation part 3.1910126 magnetization 0.4315461
Broyden mixing:
rms(total) = 0.37641E-01 rms(broyden)= 0.36571E-01
rms(prec ) = 0.43079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
11.6666 7.6661 4.0372 4.0372 3.9799 3.4599 3.4599 2.6748 2.3014 2.3014
2.0582 1.8086 1.8086 0.4492 1.3080 1.3080 1.1528 1.1528 0.8765 0.8765
1.0749 0.3540 0.3540 0.1841 0.7358 0.7358 0.5907 0.5907 0.4829 0.4829
0.4274 0.7128 0.7128 0.5322 0.5322 0.5912 0.5912 0.6422 0.6422 0.6303
0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47991074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52886145
PAW double counting = 5613.17852991 -5608.00488345
entropy T*S EENTRO = 0.02985827
eigenvalues EBANDS = -817.46269213
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19857781 eV
energy without entropy = -143.22843608 energy(sigma->0) = -143.20853056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.5109899E-02 (-0.2352284E-03)
number of electron 68.0000008 magnetization 1.9999360
augmentation part 3.1912008 magnetization 0.4313613
Broyden mixing:
rms(total) = 0.26977E-01 rms(broyden)= 0.26521E-01
rms(prec ) = 0.31238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
12.0217 7.7764 4.8575 4.8575 4.0413 2.7541 2.8477 2.8477 2.4509 2.4509
2.0086 1.8522 1.8522 0.4707 1.3126 1.3126 1.1564 1.1564 1.1245 0.8816
0.8816 0.2774 0.2774 0.7355 0.7355 0.2804 0.2804 0.5760 0.5760 0.3776
0.7416 0.7416 0.5231 0.5231 0.5936 0.5936 0.5477 0.5477 0.6352 0.6352
0.6293 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47149220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52144898
PAW double counting = 5613.22041392 -5608.04657972
entropy T*S EENTRO = 0.02745537
eigenvalues EBANDS = -817.46659294
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20368771 eV
energy without entropy = -143.23114307 energy(sigma->0) = -143.21283950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7237713E-03 (-0.3302691E-03)
number of electron 68.0000009 magnetization 1.9999327
augmentation part 3.1911711 magnetization 0.4313808
Broyden mixing:
rms(total) = 0.28408E-01 rms(broyden)= 0.28059E-01
rms(prec ) = 0.32965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
11.6186 7.7603 3.6939 3.6939 3.9548 3.9548 4.0143 2.8451 2.8451 1.3194
2.0605 2.0605 2.0055 0.3378 1.3261 1.3261 1.1776 1.1776 0.6326 0.6326
0.8968 0.8968 0.1511 0.8871 0.7241 0.7241 0.3661 0.3661 0.6349 0.6349
0.7803 0.7803 0.3834 0.6091 0.6091 0.7029 0.5821 0.5821 0.6415 0.6415
0.6058 0.5024 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47774882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52171350
PAW double counting = 5613.18052368 -5608.00670749
entropy T*S EENTRO = 0.02764560
eigenvalues EBANDS = -817.46149684
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20441148 eV
energy without entropy = -143.23205708 energy(sigma->0) = -143.21362668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.1352563E-02 (-0.9711340E-04)
number of electron 68.0000009 magnetization 1.9999330
augmentation part 3.1911708 magnetization 0.4313903
Broyden mixing:
rms(total) = 0.28266E-01 rms(broyden)= 0.28137E-01
rms(prec ) = 0.32998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
12.2300 7.6058 5.6454 5.6454 2.9124 3.9552 2.5193 2.5193 2.9446 2.9446
1.9762 1.9762 1.8785 0.5571 1.2908 1.2908 1.1853 1.1853 1.1011 0.1470
0.1470 0.7917 0.7917 0.6701 0.6701 0.8403 0.8403 0.6247 0.6247 0.3678
0.3678 0.3562 0.7391 0.7391 0.5595 0.5595 0.6956 0.5966 0.5966 0.6434
0.6434 0.6083 0.5071 0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47678952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52094677
PAW double counting = 5613.15819156 -5607.98440829
entropy T*S EENTRO = 0.02754085
eigenvalues EBANDS = -817.46290430
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20576404 eV
energy without entropy = -143.23330489 energy(sigma->0) = -143.21494432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.7132653E-03 (-0.2021297E-04)
number of electron 68.0000009 magnetization 1.9998548
augmentation part 3.1911904 magnetization 0.4312878
Broyden mixing:
rms(total) = 0.26929E-01 rms(broyden)= 0.26892E-01
rms(prec ) = 0.31535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
11.6453 11.0274 11.0274 4.9582 4.0013 2.3269 2.1078 2.1078 2.5491 2.5491
1.9844 1.9844 0.5684 1.3319 1.3319 1.1037 1.1037 1.2352 0.7542 0.7542
0.0830 0.0830 0.4066 0.4066 0.2924 0.2924 0.8944 0.7378 0.7378 0.7553
0.7553 0.6494 0.6494 0.5452 0.5452 0.5450 0.5450 0.6654 0.6360 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47903925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52017876
PAW double counting = 5613.17606563 -5608.00229172
entropy T*S EENTRO = 0.02724792
eigenvalues EBANDS = -817.46029753
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20647731 eV
energy without entropy = -143.23372522 energy(sigma->0) = -143.21555994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) : 0.2600028E-02 (-0.5566496E-03)
number of electron 68.0000011 magnetization 1.9998719
augmentation part 3.1911665 magnetization 0.4313348
Broyden mixing:
rms(total) = 0.30415E-01 rms(broyden)= 0.30054E-01
rms(prec ) = 0.35173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
11.4215 11.2751 11.2751 5.4055 3.7484 2.1545 2.1004 2.1004 2.5701 2.5701
1.9297 1.9297 0.5742 1.3572 1.3572 1.1689 1.1689 1.2451 0.1817 0.1817
0.6959 0.6959 0.2804 0.2804 0.2499 0.2499 0.8911 0.8002 0.8002 0.6959
0.6959 0.4991 0.4991 0.6355 0.6355 0.4710 0.5829 0.5829 0.5880 0.6549
0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47885559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52256640
PAW double counting = 5613.23053552 -5608.05667949
entropy T*S EENTRO = 0.02780590
eigenvalues EBANDS = -817.46090891
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20387728 eV
energy without entropy = -143.23168318 energy(sigma->0) = -143.21314591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.2177941E-02 (-0.4496436E-04)
number of electron 68.0000011 magnetization 1.9998753
augmentation part 3.1912832 magnetization 0.4312272
Broyden mixing:
rms(total) = 0.23304E-01 rms(broyden)= 0.23218E-01
rms(prec ) = 0.27133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
11.7344 11.7344 11.4009 5.5769 2.2417 3.7231 2.1616 2.1616 2.5983 2.5983
2.0199 2.0199 0.5670 1.3742 1.3742 1.1830 1.1830 1.2230 0.6794 0.6794
0.0523 0.1478 0.3642 0.3642 0.9051 0.6226 0.6226 0.2811 0.7674 0.7674
0.3725 0.6852 0.6852 0.6523 0.6523 0.4852 0.4852 0.5682 0.5682 0.6744
0.5877 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46634972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51850724
PAW double counting = 5613.22765345 -5608.05377289
entropy T*S EENTRO = 0.02624614
eigenvalues EBANDS = -817.46999834
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20605522 eV
energy without entropy = -143.23230136 energy(sigma->0) = -143.21480393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.6556676E-03 (-0.1220551E-04)
number of electron 68.0000011 magnetization 1.9998768
augmentation part 3.1913133 magnetization 0.4312107
Broyden mixing:
rms(total) = 0.22100E-01 rms(broyden)= 0.22075E-01
rms(prec ) = 0.25774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
11.9302 11.9302 10.9330 5.6024 2.0559 3.2503 2.6810 2.6810 2.2464 2.2464
2.2084 2.2084 0.5763 0.5763 1.4998 1.4998 1.0880 1.0880 1.2341 0.7117
0.7117 0.0446 0.3515 0.3515 0.1743 0.8909 0.3181 0.3181 0.5881 0.5881
0.7186 0.7186 0.7757 0.7757 0.6921 0.5716 0.5716 0.5278 0.5278 0.5966
0.5966 0.5845 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46598335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51777152
PAW double counting = 5613.23133247 -5608.05746001
entropy T*S EENTRO = 0.02598669
eigenvalues EBANDS = -817.47001710
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20671089 eV
energy without entropy = -143.23269757 energy(sigma->0) = -143.21537312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.3669763E-03 (-0.1480462E-03)
number of electron 68.0000010 magnetization 1.9998784
augmentation part 3.1913745 magnetization 0.4311156
Broyden mixing:
rms(total) = 0.17303E-01 rms(broyden)= 0.17190E-01
rms(prec ) = 0.20041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
12.1423 12.1423 10.3132 5.6048 3.3717 3.2787 2.7709 2.7709 2.1360 2.1360
2.1087 2.1087 0.7031 0.7031 1.5294 1.5294 1.2311 1.0657 1.0657 0.7903
0.7903 0.0015 0.3154 0.3154 0.1745 0.8944 0.2289 0.3087 0.3087 0.6051
0.6051 0.7124 0.7124 0.7798 0.7798 0.6939 0.5769 0.5769 0.5158 0.5158
0.6079 0.6079 0.6350 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46478902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51602579
PAW double counting = 5613.26844042 -5608.09446240
entropy T*S EENTRO = 0.02497063
eigenvalues EBANDS = -817.46892217
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20707786 eV
energy without entropy = -143.23204849 energy(sigma->0) = -143.21540141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.4458644E-03 (-0.5541953E-05)
number of electron 68.0000010 magnetization 1.9998781
augmentation part 3.1913997 magnetization 0.4311256
Broyden mixing:
rms(total) = 0.17055E-01 rms(broyden)= 0.17045E-01
rms(prec ) = 0.19867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
16.2533 16.2533 3.9058 3.9058 3.7903 2.8137 2.8137 1.2813 2.2882 2.2882
1.7811 1.5898 1.5898 0.4038 0.9308 0.9308 1.1863 1.1863 0.8684 0.8684
0.0268 0.2392 0.2392 0.1432 0.9742 0.5511 0.5511 0.3082 0.5573 0.5573
0.7216 0.7216 0.6281 0.6281 0.6332 0.6332 0.4993 0.5739 0.5739 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46096121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51565268
PAW double counting = 5613.24246568 -5608.06852811
entropy T*S EENTRO = 0.02500143
eigenvalues EBANDS = -817.47281308
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20752373 eV
energy without entropy = -143.23252516 energy(sigma->0) = -143.21585754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.8792791E-04 (-0.9976548E-05)
number of electron 68.0000010 magnetization 1.9998591
augmentation part 3.1914466 magnetization 0.4310579
Broyden mixing:
rms(total) = 0.14587E-01 rms(broyden)= 0.14571E-01
rms(prec ) = 0.16901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
14.7035 14.7035 5.5219 5.5219 3.5767 3.0484 3.0484 2.2537 2.2537 1.7953
1.7515 1.7515 0.5585 0.5286 0.9480 0.9480 1.1817 1.1817 0.6275 0.6275
0.8634 0.8634 0.0517 0.1361 0.1361 0.9753 0.2448 0.5884 0.5884 0.5654
0.5654 0.7048 0.7048 0.6446 0.6446 0.6404 0.6404 0.6259 0.5415 0.5415
0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46202514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51494599
PAW double counting = 5613.26673321 -5608.09266585
entropy T*S EENTRO = 0.02444569
eigenvalues EBANDS = -817.47070445
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20761166 eV
energy without entropy = -143.23205734 energy(sigma->0) = -143.21576022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.1128698E-03 (-0.2859386E-04)
number of electron 68.0000010 magnetization 1.9998319
augmentation part 3.1915129 magnetization 0.4309770
Broyden mixing:
rms(total) = 0.11874E-01 rms(broyden)= 0.11830E-01
rms(prec ) = 0.13554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
15.3892 15.3892 5.8270 5.8270 5.0068 3.4316 2.3875 2.3875 2.0277 2.0277
2.0182 2.0182 1.8300 0.4179 1.0443 1.0443 1.1722 1.1722 0.8356 0.8356
0.4508 0.4508 0.0515 0.1225 0.1225 1.0294 0.5884 0.5884 0.3038 0.5342
0.5342 0.5523 0.5523 0.7124 0.7124 0.6821 0.6821 0.6309 0.6309 0.5788
0.5572 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46258890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51418575
PAW double counting = 5613.40733207 -5608.23297026
entropy T*S EENTRO = 0.02374526
eigenvalues EBANDS = -817.46908734
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20772452 eV
energy without entropy = -143.23146979 energy(sigma->0) = -143.21563961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1718233E-02 (-0.6064708E-03)
number of electron 68.0000009 magnetization 1.9998370
augmentation part 3.1915293 magnetization 0.4309939
Broyden mixing:
rms(total) = 0.12886E-01 rms(broyden)= 0.12069E-01
rms(prec ) = 0.13665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
15.8549 15.8549 8.6539 4.5931 4.5931 3.6398 2.2696 2.2696 2.1873 2.1873
1.9416 1.9416 1.7102 0.4974 1.0812 1.0812 1.1152 1.1152 0.8675 0.8675
0.6997 0.6997 1.0047 0.0363 0.2209 0.2209 0.1758 0.1758 0.2768 0.5620
0.5620 0.7334 0.7334 0.5651 0.5651 0.4455 0.6502 0.6502 0.6196 0.6196
0.5901 0.5901 0.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46763676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51602513
PAW double counting = 5613.67499438 -5608.50002731
entropy T*S EENTRO = 0.02350132
eigenvalues EBANDS = -817.46452195
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20600629 eV
energy without entropy = -143.22950761 energy(sigma->0) = -143.21384007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.7455359E-03 (-0.2052432E-03)
number of electron 68.0000008 magnetization 1.9998382
augmentation part 3.1914962 magnetization 0.4310295
Broyden mixing:
rms(total) = 0.14644E-01 rms(broyden)= 0.14206E-01
rms(prec ) = 0.16141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
18.3069 18.3069 5.1380 5.1380 3.8781 3.7126 2.1023 2.1023 2.2654 2.2654
2.1519 2.1519 0.7319 1.7062 0.2760 1.0749 1.0749 0.7831 0.7831 1.0988
1.0152 1.0152 0.7103 0.7103 0.0691 0.1150 0.1150 0.3393 0.3393 0.7124
0.7124 0.2751 0.6277 0.6277 0.5311 0.5311 0.4386 0.6939 0.6939 0.6450
0.6450 0.5871 0.5871 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47475788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51675258
PAW double counting = 5613.71116879 -5608.53611536
entropy T*S EENTRO = 0.02396217
eigenvalues EBANDS = -817.45942103
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20675183 eV
energy without entropy = -143.23071400 energy(sigma->0) = -143.21473922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1000835E-02 (-0.3657616E-04)
number of electron 68.0000008 magnetization 1.9998914
augmentation part 3.1915383 magnetization 0.4310643
Broyden mixing:
rms(total) = 0.13364E-01 rms(broyden)= 0.13361E-01
rms(prec ) = 0.15149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
10.1994 10.1994 7.2491 7.2491 3.4219 3.7217 2.4523 2.0731 1.6960 1.6960
1.6583 1.4866 1.4866 0.5905 1.3135 1.3135 0.3990 1.0370 1.0370 0.7172
0.7172 0.0755 0.0755 0.3663 0.3663 0.6152 0.6152 0.1617 0.2836 0.3210
0.3210 0.7623 0.5876 0.5876 0.6704 0.6704 0.5377 0.5767 0.5624 0.5624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.47320622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51575574
PAW double counting = 5613.71546113 -5608.54041271
entropy T*S EENTRO = 0.02385670
eigenvalues EBANDS = -817.46086620
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20775266 eV
energy without entropy = -143.23160936 energy(sigma->0) = -143.21570490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1161549E-02 (-0.2085673E-03)
number of electron 68.0000009 magnetization 1.9999215
augmentation part 3.1916307 magnetization 0.4309794
Broyden mixing:
rms(total) = 0.97854E-02 rms(broyden)= 0.93858E-02
rms(prec ) = 0.10306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
11.0313 11.0313 6.2967 6.2967 2.6683 2.6683 3.4476 3.1189 2.1216 1.6899
1.6899 1.8457 1.5144 1.5144 0.3807 1.0989 1.0989 1.1892 1.1892 0.7237
0.7237 0.0642 0.0642 0.2466 0.2466 0.2039 0.4523 0.4523 0.6037 0.6037
0.7659 0.3014 0.5701 0.5701 0.4125 0.6745 0.6669 0.5196 0.5949 0.5554
0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.46831376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51484947
PAW double counting = 5613.83637427 -5608.66129852
entropy T*S EENTRO = 0.02262416
eigenvalues EBANDS = -817.46248562
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20659111 eV
energy without entropy = -143.22921527 energy(sigma->0) = -143.21413250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1074433E-02 (-0.3529586E-03)
number of electron 68.0000010 magnetization 1.9999602
augmentation part 3.1917359 magnetization 0.4309533
Broyden mixing:
rms(total) = 0.77284E-02 rms(broyden)= 0.66192E-02
rms(prec ) = 0.70748E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
16.4439 16.4439 4.2582 4.2582 4.4684 4.4684 2.9706 2.5217 2.5217 1.8473
1.8473 1.9697 1.4330 1.4330 1.1923 1.1923 0.3170 1.0248 1.0248 0.2089
0.2089 0.1138 0.1138 0.0727 0.4303 0.4303 0.7058 0.7058 0.2801 0.6039
0.6039 0.7528 0.7528 0.3757 0.5329 0.5329 0.5264 0.5264 0.6627 0.6505
0.5774 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.45047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51351469
PAW double counting = 5613.88704284 -5608.71211992
entropy T*S EENTRO = 0.02185431
eigenvalues EBANDS = -817.47699013
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20551668 eV
energy without entropy = -143.22737099 energy(sigma->0) = -143.21280145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.2199055E-02 (-0.3141945E-04)
number of electron 68.0000010 magnetization 1.9999848
augmentation part 3.1918580 magnetization 0.4308896
Broyden mixing:
rms(total) = 0.43618E-02 rms(broyden)= 0.41948E-02
rms(prec ) = 0.44017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0237
28.9627 5.7108 5.7108 4.7120 3.5928 3.5928 2.6613 2.6613 3.0940 2.1678
2.1678 1.8017 1.8017 1.0857 1.0857 1.3490 1.3490 1.0553 1.0553 0.1987
0.1987 0.4153 0.4153 0.0479 0.1463 0.1463 0.6718 0.6718 0.2744 0.6105
0.6105 0.7499 0.7499 0.5428 0.5428 0.4429 0.4429 0.6636 0.6487 0.5780
0.5780 0.5772 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.43788860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51051571
PAW double counting = 5613.95360841 -5608.77884678
entropy T*S EENTRO = 0.02060000
eigenvalues EBANDS = -817.48736336
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20771574 eV
energy without entropy = -143.22831573 energy(sigma->0) = -143.21458240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.2712581E-03 (-0.1273302E-03)
number of electron 68.0000009 magnetization 1.9999550
augmentation part 3.1918952 magnetization 0.4308025
Broyden mixing:
rms(total) = 0.47823E-02 rms(broyden)= 0.43000E-02
rms(prec ) = 0.49477E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0981
31.4979 6.1099 6.1099 5.3161 3.3694 3.3694 3.0850 3.0850 3.3875 2.1397
2.1397 1.6298 1.6298 1.5406 1.5406 1.0440 1.0440 0.3347 0.3347 1.0275
1.0275 0.4447 0.4447 0.0502 0.1337 0.1337 0.7105 0.7105 0.2810 0.5857
0.5857 0.7678 0.7678 0.3806 0.3806 0.5362 0.5362 0.5530 0.5530 0.6535
0.6806 0.5084 0.5771 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.41695137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50905944
PAW double counting = 5613.98442183 -5608.80985430
entropy T*S EENTRO = 0.02011651
eigenvalues EBANDS = -817.50643800
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20798699 eV
energy without entropy = -143.22810351 energy(sigma->0) = -143.21469250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.3941144E-03 (-0.1838007E-03)
number of electron 68.0000009 magnetization 1.9999119
augmentation part 3.1919224 magnetization 0.4307713
Broyden mixing:
rms(total) = 0.53806E-02 rms(broyden)= 0.43401E-02
rms(prec ) = 0.50199E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2243
34.7945 10.1864 7.1325 3.2308 3.2308 2.7751 2.3785 2.3785 1.2168 1.2168
1.6270 1.6270 0.5428 1.1241 1.1241 1.2105 1.2105 0.9891 0.9891 0.0287
0.1036 0.2505 0.2505 0.2303 0.4363 0.4363 0.5443 0.5443 0.6712 0.6712
0.4074 0.4074 0.6201 0.6201 0.7141 0.5330 0.6079 0.6079 0.6737 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37616373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50742089
PAW double counting = 5614.01498182 -5608.84068483
entropy T*S EENTRO = 0.02000332
eigenvalues EBANDS = -817.54480923
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20759288 eV
energy without entropy = -143.22759620 energy(sigma->0) = -143.21426065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3571271E-03 (-0.1059131E-03)
number of electron 68.0000008 magnetization 1.9999128
augmentation part 3.1918101 magnetization 0.4308735
Broyden mixing:
rms(total) = 0.41802E-02 rms(broyden)= 0.30696E-02
rms(prec ) = 0.32430E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0689
29.3774 9.5708 7.3337 3.4518 3.4518 2.8082 2.3775 2.3775 1.2285 1.2285
1.6347 1.6347 1.6571 0.4979 1.0313 1.0313 1.3578 0.9796 0.9796 0.0297
0.0970 0.2661 0.2661 0.3906 0.3906 0.6233 0.6233 0.2165 0.6521 0.6521
0.4252 0.5455 0.5455 0.7187 0.6642 0.6642 0.5202 0.6277 0.6277 0.6381
0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37239494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50825695
PAW double counting = 5613.96641126 -5608.79224858
entropy T*S EENTRO = 0.02118639
eigenvalues EBANDS = -817.55081998
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20795001 eV
energy without entropy = -143.22913640 energy(sigma->0) = -143.21501214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3457876E-03 (-0.6143521E-04)
number of electron 68.0000007 magnetization 1.9999556
augmentation part 3.1916847 magnetization 0.4310369
Broyden mixing:
rms(total) = 0.79373E-02 rms(broyden)= 0.76113E-02
rms(prec ) = 0.89184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0348
28.0417 10.5346 6.8926 3.8623 3.8623 2.7449 2.2706 2.2706 1.0986 1.0986
1.8777 1.7269 1.7269 0.5041 0.9786 0.9786 1.2163 0.9933 0.9933 1.0564
0.4766 0.4766 0.0376 0.0917 0.2119 0.2667 0.2667 0.6453 0.6453 0.5804
0.5804 0.7127 0.6418 0.6418 0.6630 0.6630 0.4976 0.4976 0.4858 0.4858
0.6186 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38560636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50987303
PAW double counting = 5613.98385840 -5608.80980332
entropy T*S EENTRO = 0.02260363
eigenvalues EBANDS = -817.54088006
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20829579 eV
energy without entropy = -143.23089942 energy(sigma->0) = -143.21583034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.9582432E-03 (-0.2062353E-03)
number of electron 68.0000008 magnetization 1.9999724
augmentation part 3.1917372 magnetization 0.4309964
Broyden mixing:
rms(total) = 0.64211E-02 rms(broyden)= 0.60488E-02
rms(prec ) = 0.68137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
25.2856 10.1890 6.4573 4.0587 4.0587 2.5435 2.5435 2.6187 1.3257 1.3257
1.8563 0.6002 1.4380 1.4380 1.3174 1.0738 1.0738 0.5290 0.5290 0.8374
0.8374 1.0211 0.0248 0.0916 0.2507 0.2507 0.2075 0.7581 0.7581 0.5154
0.5154 0.6165 0.6165 0.7106 0.7106 0.4219 0.5239 0.5239 0.6496 0.6496
0.6210 0.5095 0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38400222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50918120
PAW double counting = 5614.02376562 -5608.84972763
entropy T*S EENTRO = 0.02200855
eigenvalues EBANDS = -817.54022197
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20733755 eV
energy without entropy = -143.22934610 energy(sigma->0) = -143.21467373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.9561294E-03 (-0.7513977E-05)
number of electron 68.0000008 magnetization 2.0000001
augmentation part 3.1917683 magnetization 0.4310375
Broyden mixing:
rms(total) = 0.53443E-02 rms(broyden)= 0.53291E-02
rms(prec ) = 0.60441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
20.7535 7.3589 6.1255 4.8476 4.8476 4.4367 2.4167 2.4167 2.6009 1.9072
1.5235 1.5235 0.6017 0.7309 0.7309 1.3223 1.0313 1.0313 0.8045 0.8045
0.1353 1.0420 0.1507 0.1507 0.1010 0.7953 0.7953 0.2049 0.4511 0.4511
0.7181 0.7181 0.5977 0.5977 0.5281 0.5281 0.4356 0.4356 0.5196 0.5196
0.6194 0.6194 0.6215 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38325895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50864257
PAW double counting = 5614.02863781 -5608.85450067
entropy T*S EENTRO = 0.02196775
eigenvalues EBANDS = -817.54144108
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20829368 eV
energy without entropy = -143.23026143 energy(sigma->0) = -143.21561626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.2081910E-03 (-0.1432884E-04)
number of electron 68.0000008 magnetization 2.0000253
augmentation part 3.1917881 magnetization 0.4310536
Broyden mixing:
rms(total) = 0.47132E-02 rms(broyden)= 0.46674E-02
rms(prec ) = 0.52680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
22.0820 8.2646 7.0537 7.0537 4.5859 4.5859 1.1679 1.1679 1.9559 1.9559
1.6309 1.6309 1.2940 1.2940 1.1377 1.1377 0.1755 0.1755 0.2147 0.2147
0.5947 0.5947 0.0957 0.8633 0.1636 0.5757 0.5757 0.7224 0.7224 0.2958
0.6939 0.6939 0.4916 0.4916 0.6348 0.6348 0.5288 0.5288 0.5132 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38065868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50831080
PAW double counting = 5614.05184010 -5608.87767133
entropy T*S EENTRO = 0.02181606
eigenvalues EBANDS = -817.54379771
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20850187 eV
energy without entropy = -143.23031793 energy(sigma->0) = -143.21577389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1017697E-03 (-0.8663865E-04)
number of electron 68.0000007 magnetization 2.0000320
augmentation part 3.1918318 magnetization 0.4310191
Broyden mixing:
rms(total) = 0.36757E-02 rms(broyden)= 0.31539E-02
rms(prec ) = 0.33988E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0613
21.9192 12.0323 7.1158 7.1158 4.5917 4.5917 2.5235 1.3635 1.3635 1.7440
1.5065 1.5065 1.1179 1.1179 1.2232 1.2232 0.1197 0.1197 0.8830 0.8830
0.8722 0.5219 0.5219 0.0876 0.7032 0.7032 0.6870 0.6870 0.1646 0.3177
0.3177 0.2555 0.6303 0.6303 0.5199 0.5199 0.3993 0.3993 0.5343 0.4895
0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37780088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50785477
PAW double counting = 5614.06343724 -5608.88916592
entropy T*S EENTRO = 0.02140030
eigenvalues EBANDS = -817.54578451
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20840010 eV
energy without entropy = -143.22980040 energy(sigma->0) = -143.21553354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6193154E-04 (-0.6114080E-04)
number of electron 68.0000007 magnetization 2.0000338
augmentation part 3.1918625 magnetization 0.4310015
Broyden mixing:
rms(total) = 0.32448E-02 rms(broyden)= 0.27034E-02
rms(prec ) = 0.27727E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2410
29.9109 11.5556 8.2567 8.2567 4.0937 4.0937 2.6918 1.3490 1.3490 1.6915
1.6152 1.6152 1.1176 1.1176 1.2005 1.2005 0.1335 0.1335 0.8755 0.8755
0.0368 0.8763 0.5036 0.5036 0.1317 0.1694 0.7105 0.7105 0.3864 0.3864
0.6818 0.6818 0.5191 0.5191 0.6308 0.6308 0.4036 0.5445 0.5445 0.4500
0.4500 0.5163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37935391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50767995
PAW double counting = 5614.07241851 -5608.89803745
entropy T*S EENTRO = 0.02112843
eigenvalues EBANDS = -817.54395646
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20846203 eV
energy without entropy = -143.22959046 energy(sigma->0) = -143.21550484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4699906E-04 (-0.5471491E-04)
number of electron 68.0000007 magnetization 2.0000329
augmentation part 3.1918532 magnetization 0.4310038
Broyden mixing:
rms(total) = 0.32113E-02 rms(broyden)= 0.26840E-02
rms(prec ) = 0.27614E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6257
49.5631 10.4450 8.4480 8.4480 3.7089 3.7089 2.8309 1.3413 1.3413 1.7001
1.5694 1.5694 1.1273 1.1273 1.1923 1.1923 0.8322 0.8322 0.1181 0.1181
0.5295 0.5295 0.0644 0.1631 0.2515 0.2515 0.7260 0.7260 0.7878 0.2593
0.7417 0.6662 0.6662 0.5418 0.5418 0.6227 0.6227 0.4829 0.4829 0.4706
0.4706 0.5168 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38082342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50787378
PAW double counting = 5614.06550125 -5608.89108180
entropy T*S EENTRO = 0.02117531
eigenvalues EBANDS = -817.54281304
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20850903 eV
energy without entropy = -143.22968434 energy(sigma->0) = -143.21556747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2812684E-04 (-0.7672941E-04)
number of electron 68.0000006 magnetization 2.0000330
augmentation part 3.1918476 magnetization 0.4310062
Broyden mixing:
rms(total) = 0.33462E-02 rms(broyden)= 0.26734E-02
rms(prec ) = 0.27548E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2719
33.8463 13.1279 7.9826 7.9826 3.9425 3.9425 2.8378 1.3191 1.3191 1.6988
1.5290 1.5290 1.2047 1.2047 0.9383 0.9383 1.1215 1.1215 0.1759 0.1759
0.0458 0.5621 0.5621 0.2648 0.2648 0.1514 0.1681 0.7180 0.7180 0.8122
0.7361 0.6739 0.6739 0.3218 0.5423 0.5423 0.6335 0.6335 0.4795 0.4795
0.5694 0.5286 0.4722 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38037279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50801894
PAW double counting = 5614.06312277 -5608.88866819
entropy T*S EENTRO = 0.02121266
eigenvalues EBANDS = -817.54345319
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20848091 eV
energy without entropy = -143.22969356 energy(sigma->0) = -143.21555179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1497816E-03 (-0.1038309E-04)
number of electron 68.0000006 magnetization 2.0000298
augmentation part 3.1918478 magnetization 0.4310123
Broyden mixing:
rms(total) = 0.31092E-02 rms(broyden)= 0.31074E-02
rms(prec ) = 0.32017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7279
47.2631 16.2307 14.7141 2.6709 2.6709 1.2977 2.0629 2.0629 1.5573 1.5573
1.1542 1.1542 1.2520 1.1204 0.8747 0.8747 0.2733 0.2733 0.0724 0.3592
0.3592 0.0852 0.5862 0.5862 0.1329 0.1968 0.6926 0.6926 0.5505 0.5505
0.7054 0.6272 0.6272 0.3587 0.3587 0.4468 0.4468 0.5964 0.5131 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38087779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50793897
PAW double counting = 5614.06432050 -5608.88987415
entropy T*S EENTRO = 0.02122813
eigenvalues EBANDS = -817.54302523
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20863069 eV
energy without entropy = -143.22985881 energy(sigma->0) = -143.21570673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.4891939E-04 (-0.4638602E-04)
number of electron 68.0000006 magnetization 2.0000336
augmentation part 3.1918140 magnetization 0.4310454
Broyden mixing:
rms(total) = 0.35718E-02 rms(broyden)= 0.33385E-02
rms(prec ) = 0.36428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6346
51.2840 13.6882 9.5422 1.9441 2.9445 2.3004 2.3004 1.9390 1.9390 1.7917
1.3024 1.3024 1.5215 0.2826 1.0240 0.8038 0.8038 0.4597 0.4597 0.1163
0.1163 0.8320 0.8320 0.1042 0.3533 0.3533 0.1745 0.5365 0.5365 0.6040
0.6040 0.6356 0.6356 0.3519 0.3519 0.6470 0.4666 0.4666 0.5959 0.5346
0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38570490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50865584
PAW double counting = 5614.08738185 -5608.91288935
entropy T*S EENTRO = 0.02155230
eigenvalues EBANDS = -817.53933424
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20867961 eV
energy without entropy = -143.23023190 energy(sigma->0) = -143.21586371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.2481818E-04 (-0.5105345E-04)
number of electron 68.0000006 magnetization 2.0000290
augmentation part 3.1918087 magnetization 0.4310346
Broyden mixing:
rms(total) = 0.36148E-02 rms(broyden)= 0.32422E-02
rms(prec ) = 0.35182E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7714
57.5974 14.4051 9.8663 2.9522 2.6374 2.6374 1.4241 2.0905 1.8779 1.8779
1.2529 1.2529 1.4886 0.2813 0.8904 0.8904 1.0313 0.1509 0.1509 0.4777
0.4777 0.8715 0.8715 0.1012 0.3379 0.3379 0.1533 0.6694 0.6694 0.5342
0.5342 0.3110 0.3110 0.6298 0.6298 0.3722 0.5162 0.5162 0.6106 0.6106
0.5486 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38495391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50874957
PAW double counting = 5614.08493611 -5608.91044540
entropy T*S EENTRO = 0.02152297
eigenvalues EBANDS = -817.54012302
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20865479 eV
energy without entropy = -143.23017776 energy(sigma->0) = -143.21582911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.3613791E-04 (-0.6797257E-04)
number of electron 68.0000005 magnetization 2.0000226
augmentation part 3.1918001 magnetization 0.4310311
Broyden mixing:
rms(total) = 0.38808E-02 rms(broyden)= 0.33882E-02
rms(prec ) = 0.37142E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0608
70.9049 17.8490 7.0774 3.1423 2.8212 2.8212 2.0767 1.9599 1.9599 0.8190
0.8190 1.2597 1.2597 1.4930 0.9026 0.9026 0.1277 0.1277 1.0302 0.4814
0.4814 0.8950 0.8950 0.4011 0.4011 0.7237 0.7237 0.1243 0.1559 0.2866
0.2866 0.3168 0.5337 0.5337 0.6205 0.6205 0.3929 0.5787 0.5787 0.5933
0.5933 0.5205 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.38272753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50893509
PAW double counting = 5614.09844398 -5608.92395102
entropy T*S EENTRO = 0.02157238
eigenvalues EBANDS = -817.54255045
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20861865 eV
energy without entropy = -143.23019103 energy(sigma->0) = -143.21580944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4335064E-03 (-0.1970464E-03)
number of electron 68.0000004 magnetization 2.0000239
augmentation part 3.1917690 magnetization 0.4310475
Broyden mixing:
rms(total) = 0.50516E-02 rms(broyden)= 0.39868E-02
rms(prec ) = 0.45030E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8516
63.3102 17.4236 7.3303 3.1450 2.7188 2.7188 1.3537 2.2613 2.2613 1.9703
1.0972 1.0972 1.5192 1.0462 1.0462 0.0684 0.7413 0.7413 0.4728 0.4728
1.0232 0.9373 0.9373 0.8144 0.8144 0.1557 0.1557 0.1447 0.1447 0.2727
0.2727 0.6075 0.6075 0.6285 0.6285 0.3177 0.6517 0.5522 0.5522 0.3923
0.5729 0.5155 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37634996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50937558
PAW double counting = 5614.12173615 -5608.94727754
entropy T*S EENTRO = 0.02176075
eigenvalues EBANDS = -817.54908901
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20818514 eV
energy without entropy = -143.22994589 energy(sigma->0) = -143.21543873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6380239E-03 (-0.2458463E-04)
number of electron 68.0000004 magnetization 2.0000252
augmentation part 3.1917925 magnetization 0.4310542
Broyden mixing:
rms(total) = 0.42585E-02 rms(broyden)= 0.40029E-02
rms(prec ) = 0.44618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9459
71.6101 11.8493 2.9322 2.9322 2.4067 2.4067 1.8292 1.8292 1.2603 1.2603
1.3583 1.2882 1.2882 0.4911 0.4911 0.1448 1.0304 0.9059 0.9059 0.4323
0.4323 0.0618 0.0618 0.5739 0.5739 0.1573 0.7448 0.7448 0.6368 0.6368
0.3733 0.3733 0.2882 0.3405 0.5375 0.5375 0.5652 0.5652 0.4890 0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37577025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50908412
PAW double counting = 5614.14270254 -5608.96821870
entropy T*S EENTRO = 0.02172151
eigenvalues EBANDS = -817.55000128
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20882317 eV
energy without entropy = -143.23054468 energy(sigma->0) = -143.21606367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1991732E-02 (-0.6679548E-03)
number of electron 68.0000003 magnetization 2.0000263
augmentation part 3.1916940 magnetization 0.4311177
Broyden mixing:
rms(total) = 0.84243E-02 rms(broyden)= 0.65942E-02
rms(prec ) = 0.77123E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9220
69.1058 12.1880 5.1426 5.1426 2.2226 2.2226 1.1230 1.1230 1.3894 1.3894
1.0701 1.0701 1.3040 1.3040 1.2119 0.9593 0.9057 0.9057 0.0619 0.4381
0.4381 0.0114 0.2053 0.2053 0.1537 0.6306 0.6306 0.7259 0.7259 0.6636
0.6636 0.2903 0.2903 0.2988 0.5371 0.5371 0.5730 0.5730 0.4547 0.4547
0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37191337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51128174
PAW double counting = 5614.23629685 -5609.06181538
entropy T*S EENTRO = 0.02241377
eigenvalues EBANDS = -817.55475393
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20683144 eV
energy without entropy = -143.22924520 energy(sigma->0) = -143.21430269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1963125E-02 (-0.5265055E-04)
number of electron 68.0000002 magnetization 2.0000243
augmentation part 3.1917467 magnetization 0.4310937
Broyden mixing:
rms(total) = 0.60629E-02 rms(broyden)= 0.56911E-02
rms(prec ) = 0.65580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0109
70.4153 11.7287 11.7287 3.8517 2.4478 2.4478 1.0113 1.0113 1.2692 1.2692
1.3089 1.3089 0.9688 0.9688 1.1957 0.2704 0.2704 0.9944 0.9944 0.4757
0.4757 0.0027 0.0524 0.8824 0.1541 0.3415 0.3415 0.6027 0.6027 0.7320
0.7320 0.6665 0.6665 0.2978 0.3475 0.4512 0.4512 0.5313 0.5313 0.5721
0.5721 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37164326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51004425
PAW double counting = 5614.24994518 -5609.07543546
entropy T*S EENTRO = 0.02218249
eigenvalues EBANDS = -817.55554665
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20879456 eV
energy without entropy = -143.23097705 energy(sigma->0) = -143.21618872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.2327723E-03 (-0.1462381E-04)
number of electron 68.0000002 magnetization 2.0000236
augmentation part 3.1917696 magnetization 0.4310790
Broyden mixing:
rms(total) = 0.50434E-02 rms(broyden)= 0.49220E-02
rms(prec ) = 0.56033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0338
74.1211 10.9555 10.9555 5.2317 2.2739 2.2739 1.0415 1.0415 1.3232 1.3232
1.3514 1.3514 0.9421 0.9421 1.2056 0.4022 0.4022 1.0337 1.0337 0.9648
0.5076 0.5076 0.0076 0.0446 0.3669 0.3669 0.6991 0.6991 0.5748 0.5748
0.1574 0.2049 0.6281 0.6281 0.3222 0.3711 0.4393 0.4393 0.5314 0.5314
0.5838 0.5838 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36826454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50959290
PAW double counting = 5614.25053391 -5609.07603893
entropy T*S EENTRO = 0.02199523
eigenvalues EBANDS = -817.55850479
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20902733 eV
energy without entropy = -143.23102256 energy(sigma->0) = -143.21635908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4815386E-04 (-0.7725142E-05)
number of electron 68.0000002 magnetization 2.0000205
augmentation part 3.1917739 magnetization 0.4310773
Broyden mixing:
rms(total) = 0.49007E-02 rms(broyden)= 0.48451E-02
rms(prec ) = 0.54906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9542
73.2950 8.9842 8.9842 8.5685 2.1942 2.1942 1.3059 1.3059 1.6665 1.2708
1.2708 1.2588 1.2588 0.9175 0.9175 1.0634 1.0634 0.6360 0.6360 0.4138
0.4138 0.1077 0.0208 0.3553 0.3553 0.0930 0.1490 0.7006 0.7006 0.7414
0.5874 0.5874 0.7031 0.6351 0.6351 0.2755 0.3723 0.3723 0.4315 0.4315
0.5245 0.5245 0.5492 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36618759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50949874
PAW double counting = 5614.25351175 -5609.07904700
entropy T*S EENTRO = 0.02195706
eigenvalues EBANDS = -817.56046734
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20907549 eV
energy without entropy = -143.23103255 energy(sigma->0) = -143.21639451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1282113E-04 (-0.7425504E-05)
number of electron 68.0000002 magnetization 2.0000138
augmentation part 3.1917775 magnetization 0.4310664
Broyden mixing:
rms(total) = 0.47004E-02 rms(broyden)= 0.46532E-02
rms(prec ) = 0.52495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.6668
69.2769 31.9691 17.6775 2.5173 1.5369 1.5369 1.6485 1.6485 1.5047 1.5047
1.1463 1.1463 0.7413 0.7413 0.3237 0.3237 0.8191 0.8191 0.0216 0.9042
0.1814 0.1814 0.0740 0.1461 0.3751 0.3751 0.2942 0.6044 0.6044 0.6091
0.6091 0.7045 0.4860 0.4860 0.4069 0.5880 0.5880 0.5861 0.4832 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36373978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50938402
PAW double counting = 5614.25678130 -5609.08233824
entropy T*S EENTRO = 0.02190007
eigenvalues EBANDS = -817.56273457
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20908831 eV
energy without entropy = -143.23098838 energy(sigma->0) = -143.21638833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1205126E-02 (-0.4455291E-03)
number of electron 68.0000001 magnetization 2.0000128
augmentation part 3.1917412 magnetization 0.4310748
Broyden mixing:
rms(total) = 0.65126E-02 rms(broyden)= 0.51056E-02
rms(prec ) = 0.58895E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.9796
75.9647 46.1810 11.9479 2.6999 1.4498 1.4498 1.9416 1.6568 1.6568 1.3100
1.3100 1.4029 0.8407 0.8407 0.9004 0.9004 0.0268 0.2198 0.2198 0.9125
0.0610 0.2880 0.2880 0.1796 0.6157 0.6157 0.4331 0.4331 0.2481 0.2790
0.3605 0.4774 0.4774 0.5510 0.5510 0.6556 0.6066 0.6066 0.5900 0.4857
0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.35588919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51034933
PAW double counting = 5614.26061138 -5609.08620500
entropy T*S EENTRO = 0.02207358
eigenvalues EBANDS = -817.57048217
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20788318 eV
energy without entropy = -143.22995676 energy(sigma->0) = -143.21524104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1172310E-02 (-0.4535755E-04)
number of electron 68.0000000 magnetization 2.0000037
augmentation part 3.1917960 magnetization 0.4310391
Broyden mixing:
rms(total) = 0.42029E-02 rms(broyden)= 0.37826E-02
rms(prec ) = 0.41884E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.1653
85.5066 47.5400 11.6708 2.6756 1.5354 1.5354 2.0196 2.0196 1.3021 1.3021
1.3580 1.3580 1.0486 1.0486 0.1326 0.7814 0.7814 0.9132 0.0354 0.0354
0.2410 0.2410 0.6182 0.6182 0.1275 0.4146 0.4146 0.7115 0.7115 0.6011
0.6011 0.2988 0.2988 0.4540 0.4540 0.3621 0.3621 0.5743 0.5743 0.5822
0.5625 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.35239484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50921762
PAW double counting = 5614.25597681 -5609.08157904
entropy T*S EENTRO = 0.02170499
eigenvalues EBANDS = -817.57363991
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20905549 eV
energy without entropy = -143.23076048 energy(sigma->0) = -143.21629049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.6737473E-05 (-0.7513186E-04)
number of electron 68.0000000 magnetization 2.0000014
augmentation part 3.1917706 magnetization 0.4310517
Broyden mixing:
rms(total) = 0.47882E-02 rms(broyden)= 0.43527E-02
rms(prec ) = 0.49116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.4273
68.0728 29.5930 16.0302 4.4374 2.6069 1.4302 1.4302 1.7660 1.7660 1.5193
1.5193 1.1060 1.1060 1.2953 0.5266 0.5266 0.9221 0.9221 0.0046 0.7149
0.7149 0.1969 0.1969 0.0575 0.5187 0.5187 0.1323 0.7479 0.3878 0.3878
0.5300 0.5300 0.3149 0.3389 0.3389 0.4090 0.4090 0.5888 0.5888 0.5866
0.5866 0.4991 0.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34927906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50949576
PAW double counting = 5614.26094478 -5609.08655646
entropy T*S EENTRO = 0.02186538
eigenvalues EBANDS = -817.57717804
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20904875 eV
energy without entropy = -143.23091413 energy(sigma->0) = -143.21633721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9935124E-04 (-0.6267658E-04)
number of electron 68.0000000 magnetization 1.9999978
augmentation part 3.1917880 magnetization 0.4310405
Broyden mixing:
rms(total) = 0.42901E-02 rms(broyden)= 0.38797E-02
rms(prec ) = 0.43226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.6387
74.7720 33.1620 19.0672 2.8036 2.8036 1.4665 1.4665 1.7993 1.7993 1.7326
1.1368 1.1368 1.3126 1.3126 0.6759 0.6759 0.8615 0.8615 0.8571 0.7437
0.7437 0.3577 0.3577 0.0045 0.1930 0.1930 0.0808 0.1196 0.4773 0.4773
0.3694 0.3694 0.2452 0.5329 0.5329 0.6060 0.6060 0.3754 0.3754 0.5762
0.5762 0.4622 0.5117 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34231011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50908981
PAW double counting = 5614.26125682 -5609.08690315
entropy T*S EENTRO = 0.02175748
eigenvalues EBANDS = -817.58369784
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20914811 eV
energy without entropy = -143.23090559 energy(sigma->0) = -143.21640060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.1645465E-03 (-0.1242639E-03)
number of electron 67.9999999 magnetization 1.9999970
augmentation part 3.1917741 magnetization 0.4310443
Broyden mixing:
rms(total) = 0.47140E-02 rms(broyden)= 0.40444E-02
rms(prec ) = 0.45504E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.8964
80.8180 23.3715 23.3715 2.6952 1.6935 1.6935 1.9133 1.3245 1.3245 1.7467
1.1148 1.1148 1.2412 1.0229 0.4066 0.4066 0.6335 0.6335 0.0021 0.2787
0.2787 0.0704 0.1146 0.7045 0.7045 0.3051 0.3051 0.7325 0.6313 0.6313
0.6537 0.6537 0.2286 0.3348 0.3348 0.4448 0.4448 0.5720 0.4510 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33627685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50924159
PAW double counting = 5614.26307231 -5609.08872337
entropy T*S EENTRO = 0.02180925
eigenvalues EBANDS = -817.58976537
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20898356 eV
energy without entropy = -143.23079281 energy(sigma->0) = -143.21625331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.5248471E-03 (-0.2901392E-03)
number of electron 67.9999998 magnetization 2.0000007
augmentation part 3.1917307 magnetization 0.4310849
Broyden mixing:
rms(total) = 0.66069E-02 rms(broyden)= 0.55251E-02
rms(prec ) = 0.63870E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.8613
80.2715 24.4379 24.4379 2.9420 2.1281 1.6622 1.6622 1.6656 1.1831 1.1831
1.2442 0.9690 0.9690 0.9693 0.9693 0.4854 0.4854 0.9832 0.0039 0.7651
0.7651 0.2690 0.2690 0.0623 0.1059 0.5180 0.5180 0.7272 0.6357 0.6357
0.2986 0.2986 0.2567 0.3344 0.3344 0.5683 0.4103 0.4103 0.5059 0.5059
0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32886719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51007327
PAW double counting = 5614.26290856 -5609.08859748
entropy T*S EENTRO = 0.02221042
eigenvalues EBANDS = -817.59784518
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20845871 eV
energy without entropy = -143.23066913 energy(sigma->0) = -143.21586219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.9743319E-03 (-0.1389946E-04)
number of electron 67.9999998 magnetization 1.9999990
augmentation part 3.1917569 magnetization 0.4310808
Broyden mixing:
rms(total) = 0.52790E-02 rms(broyden)= 0.51518E-02
rms(prec ) = 0.58789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.7604
79.6646 24.1808 24.1808 2.8239 1.7138 1.7138 2.0237 1.3840 1.3840 1.6636
1.4459 0.9545 0.9545 1.0012 1.0012 0.4821 0.4821 0.9952 0.2856 0.2856
0.0076 0.0501 0.0658 0.6988 0.6988 0.7389 0.6778 0.6778 0.1278 0.4905
0.4905 0.2960 0.2960 0.5748 0.5529 0.5529 0.4130 0.4130 0.3356 0.3356
0.3689 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32835399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50948128
PAW double counting = 5614.26431930 -5609.08998398
entropy T*S EENTRO = 0.02209139
eigenvalues EBANDS = -817.59864593
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20943304 eV
energy without entropy = -143.23152443 energy(sigma->0) = -143.21679684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.1457845E-04 (-0.1234194E-05)
number of electron 67.9999998 magnetization 1.9999993
augmentation part 3.1917557 magnetization 0.4310866
Broyden mixing:
rms(total) = 0.53167E-02 rms(broyden)= 0.53027E-02
rms(prec ) = 0.60445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3966
64.5010 25.7121 25.7121 3.0236 2.0355 1.6577 1.6577 1.3328 1.3328 1.4707
1.4707 0.9581 0.9581 1.0466 1.0466 0.9966 0.2123 0.2123 0.5277 0.5277
0.7123 0.7123 0.7302 0.6791 0.6791 0.0104 0.0779 0.1536 0.1536 0.4901
0.4901 0.2546 0.2546 0.5810 0.5382 0.5382 0.3800 0.3800 0.3284 0.3284
0.2803 0.4684 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32750303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50947920
PAW double counting = 5614.26587867 -5609.09155095
entropy T*S EENTRO = 0.02212385
eigenvalues EBANDS = -817.59953426
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20944762 eV
energy without entropy = -143.23157148 energy(sigma->0) = -143.21682224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.1453072E-03 (-0.5626268E-05)
number of electron 67.9999998 magnetization 1.9999993
augmentation part 3.1917654 magnetization 0.4310752
Broyden mixing:
rms(total) = 0.50760E-02 rms(broyden)= 0.50647E-02
rms(prec ) = 0.57047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.4952
69.9029 38.8831 13.7845 2.9767 1.8391 1.8391 2.0280 0.9396 1.1035 1.1035
1.1595 1.1595 1.4160 1.2925 1.0092 1.0092 1.0260 0.2219 0.2219 0.0036
0.5468 0.5468 0.2162 0.2162 0.6925 0.6925 0.0816 0.7620 0.7059 0.7059
0.1337 0.4916 0.4916 0.2599 0.2599 0.3964 0.3964 0.5957 0.5437 0.4952
0.4952 0.3502 0.3502 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32851642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50937212
PAW double counting = 5614.26348315 -5609.08913790
entropy T*S EENTRO = 0.02201304
eigenvalues EBANDS = -817.59817520
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20930232 eV
energy without entropy = -143.23131536 energy(sigma->0) = -143.21664000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.6252701E-04 (-0.2136467E-06)
number of electron 67.9999998 magnetization 1.9999989
augmentation part 3.1917670 magnetization 0.4310753
Broyden mixing:
rms(total) = 0.49573E-02 rms(broyden)= 0.49563E-02
rms(prec ) = 0.55909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9853
53.1209 20.1251 20.1251 2.4459 2.2565 1.7840 1.7840 1.1364 1.1364 1.3852
0.7161 0.7161 0.9009 0.9009 0.9261 0.5343 0.5343 0.6288 0.6288 0.7152
0.7152 0.0467 0.0014 0.1999 0.1999 0.0876 0.0486 0.6901 0.2364 0.2364
0.6134 0.5148 0.4847 0.4847 0.4532 0.4532 0.3490 0.3490 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32856451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50934962
PAW double counting = 5614.26342720 -5609.08908180
entropy T*S EENTRO = 0.02200768
eigenvalues EBANDS = -817.59816192
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20936484 eV
energy without entropy = -143.23137252 energy(sigma->0) = -143.21670074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8312522E-04 (-0.5229718E-05)
number of electron 67.9999998 magnetization 1.9999996
augmentation part 3.1917693 magnetization 0.4310634
Broyden mixing:
rms(total) = 0.46711E-02 rms(broyden)= 0.46566E-02
rms(prec ) = 0.52080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8874
54.6825 18.1819 18.1819 2.4376 2.2837 1.7831 1.7831 1.1756 1.1756 0.8447
0.8447 1.3425 0.7909 0.7909 0.7827 0.7827 0.9049 0.9049 0.0266 0.0026
0.0951 0.0951 0.0928 0.0928 0.2963 0.2963 0.6283 0.6283 0.6914 0.5762
0.5762 0.5146 0.5146 0.6110 0.4083 0.4083 0.5391 0.3964 0.3964 0.3661
0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32502829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50890548
PAW double counting = 5614.25679700 -5609.08254512
entropy T*S EENTRO = 0.02190903
eigenvalues EBANDS = -817.60097871
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20928172 eV
energy without entropy = -143.23119075 energy(sigma->0) = -143.21658473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1274745E-03 (-0.2129973E-05)
number of electron 67.9999998 magnetization 1.9999968
augmentation part 3.1917924 magnetization 0.4310445
Broyden mixing:
rms(total) = 0.38887E-02 rms(broyden)= 0.38856E-02
rms(prec ) = 0.42637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9124
52.8366 20.5580 20.5580 2.9093 2.2848 1.7933 1.7933 1.2530 1.2530 1.3293
0.7561 0.7561 0.9404 0.9404 0.7057 0.7057 0.8476 0.8476 0.8375 0.0232
0.0035 0.0841 0.0841 0.6633 0.6633 0.5077 0.5077 0.0771 0.1058 0.2812
0.2812 0.5580 0.5580 0.5760 0.5411 0.4104 0.4104 0.4702 0.4702 0.3995
0.3995 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32585809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50882161
PAW double counting = 5614.26031122 -5609.08600463
entropy T*S EENTRO = 0.02171321
eigenvalues EBANDS = -817.60005140
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20940919 eV
energy without entropy = -143.23112240 energy(sigma->0) = -143.21664693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5687682E-04 (-0.4628509E-05)
number of electron 67.9999998 magnetization 2.0000003
augmentation part 3.1917803 magnetization 0.4310642
Broyden mixing:
rms(total) = 0.43585E-02 rms(broyden)= 0.43387E-02
rms(prec ) = 0.48574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7538
48.9682 19.9230 19.9230 2.8874 2.2178 1.8749 1.8749 1.2165 1.2165 1.3779
0.8422 0.8422 1.1046 1.1046 0.9823 0.8034 0.8034 0.0412 0.2724 0.2724
0.0008 0.1917 0.1917 0.6383 0.6383 0.0595 0.1156 0.7329 0.6420 0.6420
0.5480 0.5480 0.6094 0.6094 0.3677 0.3677 0.4245 0.4245 0.5402 0.4977
0.3635 0.3635 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32672343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50912023
PAW double counting = 5614.25371380 -5609.07940347
entropy T*S EENTRO = 0.02187393
eigenvalues EBANDS = -817.59970602
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20946607 eV
energy without entropy = -143.23133999 energy(sigma->0) = -143.21675738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.1501985E-03 (-0.6645093E-05)
number of electron 67.9999998 magnetization 1.9999998
augmentation part 3.1917781 magnetization 0.4310631
Broyden mixing:
rms(total) = 0.45644E-02 rms(broyden)= 0.45507E-02
rms(prec ) = 0.50754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7180
41.7635 23.5973 23.5973 2.0020 2.0020 2.3756 2.2055 1.9365 1.2085 1.2085
0.8938 0.8938 0.9667 0.9667 1.0525 0.9588 0.9588 0.7071 0.7071 0.4349
0.4349 0.1440 0.1440 0.0181 0.0022 0.0500 0.1211 0.3302 0.3302 0.6524
0.6524 0.6603 0.6603 0.4843 0.4843 0.5166 0.5166 0.3925 0.3925 0.5420
0.3570 0.3570 0.4877 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32902558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50921308
PAW double counting = 5614.24648801 -5609.07215275
entropy T*S EENTRO = 0.02189690
eigenvalues EBANDS = -817.59739441
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20931587 eV
energy without entropy = -143.23121277 energy(sigma->0) = -143.21661484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.9647010E-04 (-0.9066880E-06)
number of electron 67.9999998 magnetization 2.0000043
augmentation part 3.1917768 magnetization 0.4310679
Broyden mixing:
rms(total) = 0.44479E-02 rms(broyden)= 0.44473E-02
rms(prec ) = 0.49785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6688
35.1113 33.3513 11.3082 2.9955 2.9955 2.0748 1.2993 1.2993 1.2464 1.2464
0.4660 1.2844 0.5347 0.5347 0.8153 0.8153 0.7828 0.5164 0.5164 0.0129
0.0031 0.0315 0.0741 0.1442 0.1442 0.2429 0.2429 0.6284 0.6284 0.6215
0.6215 0.6130 0.5220 0.5220 0.4333 0.4333 0.5143 0.4696 0.3804 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.32851605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50919228
PAW double counting = 5614.24689095 -5609.07255945
entropy T*S EENTRO = 0.02189981
eigenvalues EBANDS = -817.59797879
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20941234 eV
energy without entropy = -143.23131215 energy(sigma->0) = -143.21671228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.5887661E-04 (-0.3208597E-04)
number of electron 67.9999998 magnetization 2.0000087
augmentation part 3.1917333 magnetization 0.4311089
Broyden mixing:
rms(total) = 0.60595E-02 rms(broyden)= 0.59605E-02
rms(prec ) = 0.68955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4093
35.4555 25.1785 9.6678 2.5553 2.5553 2.0373 2.0373 1.2838 1.2838 1.3592
1.3592 0.5229 1.1441 0.5990 0.5990 0.7878 0.7878 0.7571 0.7571 0.6835
0.6835 0.0053 0.0053 0.0432 0.0682 0.2166 0.2166 0.1490 0.1490 0.7148
0.4863 0.4863 0.5328 0.5328 0.2794 0.4153 0.4153 0.3928 0.4825 0.5573
0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33000734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50990899
PAW double counting = 5614.24296096 -5609.06862190
entropy T*S EENTRO = 0.02233862
eigenvalues EBANDS = -817.59770944
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20947122 eV
energy without entropy = -143.23180984 energy(sigma->0) = -143.21691742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.2107782E-03 (-0.1784996E-04)
number of electron 67.9999998 magnetization 2.0000089
augmentation part 3.1917522 magnetization 0.4310912
Broyden mixing:
rms(total) = 0.54449E-02 rms(broyden)= 0.54208E-02
rms(prec ) = 0.61647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2571
30.4612 21.5577 14.5413 2.5969 1.9586 1.9586 1.7171 1.5130 1.5130 0.9507
0.9507 0.4741 0.9140 0.9140 1.1648 0.9028 0.6946 0.6946 0.7756 0.7756
0.0902 0.0902 0.0084 0.0084 0.0507 0.0507 0.7108 0.7108 0.1441 0.5567
0.5567 0.5105 0.5105 0.4987 0.4987 0.5252 0.5252 0.3089 0.3556 0.3556
0.3504 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33152820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50961787
PAW double counting = 5614.24105747 -5609.06670012
entropy T*S EENTRO = 0.02215998
eigenvalues EBANDS = -817.59552633
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20926044 eV
energy without entropy = -143.23142041 energy(sigma->0) = -143.21664710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.8801764E-04 (-0.6460343E-06)
number of electron 67.9999998 magnetization 2.0000104
augmentation part 3.1917570 magnetization 0.4310900
Broyden mixing:
rms(total) = 0.51900E-02 rms(broyden)= 0.51857E-02
rms(prec ) = 0.58994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4760
37.0941 29.6920 11.3285 2.5525 1.8944 1.8944 1.8536 1.5714 1.5714 0.9721
0.9721 0.4446 1.1339 0.8270 0.8270 0.9371 0.7859 0.7859 0.7318 0.7318
0.6656 0.6656 0.0244 0.0244 0.0238 0.0238 0.0032 0.2551 0.2551 0.1422
0.4806 0.4806 0.5560 0.5560 0.5305 0.5305 0.4815 0.4815 0.2933 0.2933
0.2927 0.4032 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33143983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50954218
PAW double counting = 5614.24085751 -5609.06650109
entropy T*S EENTRO = 0.02212187
eigenvalues EBANDS = -817.59558800
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20934846 eV
energy without entropy = -143.23147033 energy(sigma->0) = -143.21672241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1685899E-03 (-0.1246185E-04)
number of electron 67.9999998 magnetization 2.0000091
augmentation part 3.1917716 magnetization 0.4310687
Broyden mixing:
rms(total) = 0.47007E-02 rms(broyden)= 0.46504E-02
rms(prec ) = 0.51957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4276
36.6029 29.7337 11.4806 2.5577 1.9213 1.9213 1.8569 1.4330 1.4330 1.1842
1.1842 0.4457 0.5959 0.5959 1.1341 1.0011 0.6227 0.6227 0.8047 0.8047
0.7108 0.7108 0.6517 0.6517 0.0343 0.0071 0.0036 0.0503 0.0503 0.1639
0.1639 0.5916 0.5916 0.5180 0.5180 0.4861 0.4861 0.3866 0.3866 0.3081
0.3081 0.2853 0.4073 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33192876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50930015
PAW double counting = 5614.23686905 -5609.06250812
entropy T*S EENTRO = 0.02192733
eigenvalues EBANDS = -817.59449840
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20917987 eV
energy without entropy = -143.23110720 energy(sigma->0) = -143.21648898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.2138206E-03 (-0.1418223E-05)
number of electron 67.9999998 magnetization 2.0000099
augmentation part 3.1917597 magnetization 0.4310858
Broyden mixing:
rms(total) = 0.49925E-02 rms(broyden)= 0.49921E-02
rms(prec ) = 0.56782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.2120
65.4234 27.6764 9.5633 2.8843 2.8843 1.6901 1.6901 1.5462 1.5462 0.4149
0.3502 0.3502 0.8304 0.8304 0.1309 0.7439 0.7439 0.7786 0.7786 0.0008
0.0388 0.0388 0.0300 0.5282 0.5282 0.7117 0.6305 0.6305 0.5287 0.5287
0.1209 0.5522 0.2841 0.2841 0.3692 0.3692 0.2996 0.2996 0.4258 0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33266788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50949642
PAW double counting = 5614.23622362 -5609.06188099
entropy T*S EENTRO = 0.02208416
eigenvalues EBANDS = -817.59430791
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20939369 eV
energy without entropy = -143.23147785 energy(sigma->0) = -143.21675507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.3919568E-03 (-0.3253798E-04)
number of electron 67.9999999 magnetization 2.0000088
augmentation part 3.1917775 magnetization 0.4310572
Broyden mixing:
rms(total) = 0.44816E-02 rms(broyden)= 0.43611E-02
rms(prec ) = 0.48080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.4645
77.8524 27.6030 9.1143 3.0069 3.0069 2.3201 1.9316 1.2601 1.2601 0.4177
0.9314 0.9314 0.8929 0.8929 0.3568 0.3568 0.7427 0.7427 0.7563 0.7563
0.5622 0.5622 0.0434 0.0434 0.0067 0.0231 0.0853 0.0853 0.3376 0.3376
0.1966 0.6122 0.6122 0.3025 0.3025 0.5369 0.5369 0.4857 0.4857 0.3761
0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33453492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50923050
PAW double counting = 5614.23406471 -5609.05970561
entropy T*S EENTRO = 0.02182512
eigenvalues EBANDS = -817.59154042
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20900173 eV
energy without entropy = -143.23082685 energy(sigma->0) = -143.21627677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.1261599E-03 (-0.9702042E-05)
number of electron 67.9999999 magnetization 2.0000069
augmentation part 3.1917853 magnetization 0.4310548
Broyden mixing:
rms(total) = 0.41879E-02 rms(broyden)= 0.41192E-02
rms(prec ) = 0.45388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3611
74.8232 28.5747 9.0871 3.2697 3.2697 2.3290 1.9234 1.4187 1.4187 0.4195
0.9317 0.9317 0.9047 0.9047 0.7112 0.7112 0.3653 0.3653 0.7607 0.7607
0.5722 0.5722 0.0127 0.0127 0.0118 0.0465 0.0465 0.6138 0.6138 0.3177
0.3177 0.1668 0.2357 0.2357 0.5418 0.5418 0.5239 0.4385 0.4385 0.3079
0.3079 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33626865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50919496
PAW double counting = 5614.23331018 -5609.05893866
entropy T*S EENTRO = 0.02178391
eigenvalues EBANDS = -817.58986852
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20912789 eV
energy without entropy = -143.23091180 energy(sigma->0) = -143.21638919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2070522E-03 (-0.7390351E-06)
number of electron 67.9999999 magnetization 2.0000056
augmentation part 3.1917723 magnetization 0.4310674
Broyden mixing:
rms(total) = 0.44381E-02 rms(broyden)= 0.44357E-02
rms(prec ) = 0.49815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.4382
119.6414 32.0621 9.8166 3.1880 3.1880 2.0482 1.7696 1.6302 1.6302 0.2371
0.9080 0.9080 0.5221 0.5221 0.7506 0.7506 0.8770 0.8770 0.1038 0.7914
0.7914 0.0027 0.0116 0.0712 0.0712 0.0350 0.4695 0.4695 0.5997 0.5997
0.6298 0.6298 0.3248 0.3248 0.2055 0.2903 0.2903 0.4910 0.4910 0.5311
0.5311 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.33834362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50943437
PAW double counting = 5614.23355021 -5609.05918073
entropy T*S EENTRO = 0.02193141
eigenvalues EBANDS = -817.58838547
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20933494 eV
energy without entropy = -143.23126635 energy(sigma->0) = -143.21664541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) : 0.3370619E-03 (-0.3008539E-04)
number of electron 67.9999999 magnetization 2.0000055
augmentation part 3.1917524 magnetization 0.4310798
Broyden mixing:
rms(total) = 0.53128E-02 rms(broyden)= 0.52222E-02
rms(prec ) = 0.59078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.4255
121.8464 30.9050 11.9506 3.3466 3.3466 2.0546 1.8254 1.4817 1.4817 0.3355
0.3355 0.7823 0.7823 0.9590 0.9590 0.8554 0.8554 0.6131 0.6131 0.7726
0.7726 0.0046 0.0046 0.0110 0.0588 0.0588 0.4770 0.4770 0.1803 0.1803
0.3264 0.3264 0.6433 0.6433 0.2874 0.2874 0.5432 0.5432 0.5492 0.5492
0.4664 0.4664 0.3818 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34256436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50979657
PAW double counting = 5614.23147116 -5609.05708360
entropy T*S EENTRO = 0.02210165
eigenvalues EBANDS = -817.58437819
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20899788 eV
energy without entropy = -143.23109953 energy(sigma->0) = -143.21636510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1457660E-03 (-0.5779040E-05)
number of electron 67.9999999 magnetization 2.0000004
augmentation part 3.1917585 magnetization 0.4310718
Broyden mixing:
rms(total) = 0.50328E-02 rms(broyden)= 0.49962E-02
rms(prec ) = 0.56608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.7296
113.4723 38.6739 13.5028 2.1402 2.1402 1.6500 1.6500 1.4131 1.1050 0.9975
0.9975 0.8587 0.8587 0.3416 0.3416 0.5012 0.5012 0.7799 0.0060 0.0007
0.0486 0.0486 0.0277 0.4322 0.4322 0.6257 0.6257 0.5305 0.5305 0.5367
0.5367 0.3845 0.3845 0.4336 0.4336 0.1658 0.1658 0.3255 0.3255 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34376011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50972474
PAW double counting = 5614.23077930 -5609.05638672
entropy T*S EENTRO = 0.02207278
eigenvalues EBANDS = -817.58323254
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20914365 eV
energy without entropy = -143.23121643 energy(sigma->0) = -143.21650124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1595807E-03 (-0.6316513E-06)
number of electron 67.9999999 magnetization 1.9999992
augmentation part 3.1917502 magnetization 0.4310788
Broyden mixing:
rms(total) = 0.52404E-02 rms(broyden)= 0.52400E-02
rms(prec ) = 0.59900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 5.0788
132.8282 38.3177 12.5457 2.1199 2.1199 1.7606 1.7606 1.4445 1.0940 1.0940
0.6546 0.6546 0.8579 0.8579 0.2559 0.2559 0.9206 0.7551 0.0027 0.0106
0.0106 0.0511 0.0511 0.5854 0.5854 0.6455 0.6455 0.3678 0.3678 0.5417
0.5417 0.4790 0.4790 0.2298 0.2298 0.4826 0.4006 0.4006 0.1927 0.3156
0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34397578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50981543
PAW double counting = 5614.22762504 -5609.05324607
entropy T*S EENTRO = 0.02217285
eigenvalues EBANDS = -817.58335359
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20930323 eV
energy without entropy = -143.23147607 energy(sigma->0) = -143.21669418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) : 0.3891025E-04 (-0.1018112E-05)
number of electron 67.9999999 magnetization 1.9999996
augmentation part 3.1917490 magnetization 0.4310803
Broyden mixing:
rms(total) = 0.53130E-02 rms(broyden)= 0.53097E-02
rms(prec ) = 0.60638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.8309
124.6449 40.7573 12.3190 2.2192 2.2192 1.7427 1.7427 1.4204 1.0963 1.0963
0.3700 0.3700 0.8455 0.8455 0.6588 0.6588 0.9174 0.1931 0.7510 0.6493
0.6493 0.5901 0.5901 0.0036 0.0137 0.0137 0.0491 0.0491 0.3807 0.3807
0.5317 0.5317 0.4867 0.4867 0.2595 0.2595 0.4965 0.3921 0.3921 0.3166
0.3166 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34444452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50982502
PAW double counting = 5614.22679917 -5609.05242140
entropy T*S EENTRO = 0.02218123
eigenvalues EBANDS = -817.58286270
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20926432 eV
energy without entropy = -143.23144554 energy(sigma->0) = -143.21665806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5604803E-04 (-0.5100374E-06)
number of electron 67.9999999 magnetization 1.9999992
augmentation part 3.1917481 magnetization 0.4310814
Broyden mixing:
rms(total) = 0.53079E-02 rms(broyden)= 0.53073E-02
rms(prec ) = 0.60786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.7895
125.0061 42.7287 12.3946 2.2047 2.2047 1.8444 1.8444 1.4339 1.0811 1.0811
0.4183 0.9009 0.9009 0.3575 0.3575 0.6160 0.6160 0.8910 0.7620 0.6230
0.6230 0.6544 0.6544 0.0366 0.0038 0.0016 0.0477 0.0477 0.3759 0.3759
0.5540 0.5540 0.4858 0.4858 0.5181 0.1948 0.1948 0.3966 0.3966 0.2751
0.2751 0.3232 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34430614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50984244
PAW double counting = 5614.22718789 -5609.05281095
entropy T*S EENTRO = 0.02219881
eigenvalues EBANDS = -817.58309131
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20932036 eV
energy without entropy = -143.23151917 energy(sigma->0) = -143.21671997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2260663E-04 (-0.1149840E-05)
number of electron 67.9999999 magnetization 1.9999987
augmentation part 3.1917418 magnetization 0.4310867
Broyden mixing:
rms(total) = 0.55646E-02 rms(broyden)= 0.55604E-02
rms(prec ) = 0.63950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 4.9496
133.4735 43.8525 13.4711 2.0716 2.0716 2.1955 2.1955 1.4366 1.1120 1.1120
0.3563 0.3563 0.6204 0.6204 0.8168 0.8168 0.9170 0.6055 0.6055 0.7607
0.6352 0.6352 0.0513 0.0513 0.0013 0.0040 0.0454 0.0454 0.6325 0.6325
0.4785 0.4785 0.5252 0.5252 0.5308 0.3665 0.3665 0.1752 0.3592 0.3592
0.3972 0.3972 0.3100 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34388933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50993598
PAW double counting = 5614.22878893 -5609.05441314
entropy T*S EENTRO = 0.02226936
eigenvalues EBANDS = -817.58369366
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20934297 eV
energy without entropy = -143.23161234 energy(sigma->0) = -143.21676609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) : 0.1506516E-04 (-0.1531998E-06)
number of electron 67.9999999 magnetization 2.0000211
augmentation part 3.1917394 magnetization 0.4311128
Broyden mixing:
rms(total) = 0.57102E-02 rms(broyden)= 0.57092E-02
rms(prec ) = 0.65722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.2929
78.3260 21.8490 7.2332 3.6389 1.9020 1.3303 1.3303 0.6963 0.6963 0.9809
0.9809 1.0726 0.9321 0.8076 0.8076 0.6604 0.6604 0.4552 0.4552 0.6925
0.6925 0.0876 0.0876 0.0135 0.0135 0.0075 0.1267 0.1267 0.5726 0.5726
0.5532 0.4540 0.4540 0.3719 0.3719 0.3418 0.3418 0.2965 0.2965 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34369540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50997599
PAW double counting = 5614.22954909 -5609.05517521
entropy T*S EENTRO = 0.02230363
eigenvalues EBANDS = -817.58394489
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20932791 eV
energy without entropy = -143.23163153 energy(sigma->0) = -143.21676245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.6151163E-02 (-0.1486676E-02)
number of electron 68.0000001 magnetization 2.0000212
augmentation part 3.1917840 magnetization 0.4310397
Broyden mixing:
rms(total) = 0.92596E-02 rms(broyden)= 0.60945E-02
rms(prec ) = 0.65781E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5310
48.6107 21.7932 8.2166 4.0382 1.6844 1.2188 1.2188 1.1587 1.0515 1.0515
0.8863 0.8863 0.9574 0.9574 0.7997 0.7997 0.6188 0.6188 0.5156 0.5156
0.1131 0.5698 0.5698 0.4779 0.4779 0.5607 0.5607 0.0394 0.0394 0.0138
0.0091 0.1248 0.1248 0.1445 0.4798 0.3832 0.3832 0.2173 0.3098 0.2868
0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36847829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51268940
PAW double counting = 5614.18509884 -5609.01052286
entropy T*S EENTRO = 0.02200813
eigenvalues EBANDS = -817.55563085
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20317674 eV
energy without entropy = -143.22518488 energy(sigma->0) = -143.21051279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.4585559E-02 (-0.8097134E-04)
number of electron 68.0000001 magnetization 2.0000229
augmentation part 3.1917744 magnetization 0.4310537
Broyden mixing:
rms(total) = 0.53400E-02 rms(broyden)= 0.46857E-02
rms(prec ) = 0.51742E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9337
70.3825 22.9611 5.7340 1.8216 1.4183 1.4183 1.6416 1.2869 1.2869 0.9411
0.9411 0.7418 0.7418 0.9639 0.9639 0.9550 0.1709 0.4639 0.4639 0.6534
0.6534 0.6336 0.6336 0.0309 0.0309 0.0148 0.0072 0.0920 0.1273 0.1273
0.3607 0.3607 0.4797 0.4797 0.4806 0.4806 0.5176 0.4832 0.2789 0.2789
0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37410329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.51036653
PAW double counting = 5614.18668833 -5609.01210113
entropy T*S EENTRO = 0.02193292
eigenvalues EBANDS = -817.55220455
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20776230 eV
energy without entropy = -143.22969523 energy(sigma->0) = -143.21507328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1243817E-02 (-0.5707974E-05)
number of electron 68.0000001 magnetization 2.0000254
augmentation part 3.1918180 magnetization 0.4310296
Broyden mixing:
rms(total) = 0.32528E-02 rms(broyden)= 0.32097E-02
rms(prec ) = 0.33668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.1429
81.8659 22.9034 5.0399 1.9095 1.9095 1.5738 1.5738 1.4796 1.4796 1.1900
0.5190 0.5190 0.9984 0.9984 0.7271 0.7271 0.1714 0.6920 0.6920 0.5680
0.5680 0.4073 0.4073 0.6292 0.6292 0.0479 0.0479 0.0118 0.0034 0.4753
0.4753 0.1199 0.1199 0.1467 0.1467 0.5517 0.4884 0.4884 0.2992 0.2992
0.3746 0.3746 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.37211902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50934753
PAW double counting = 5614.18771187 -5609.01311804
entropy T*S EENTRO = 0.02150799
eigenvalues EBANDS = -817.55399534
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20900612 eV
energy without entropy = -143.23051411 energy(sigma->0) = -143.21617545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1873831E-03 (-0.2143745E-04)
number of electron 68.0000001 magnetization 2.0000261
augmentation part 3.1918523 magnetization 0.4309967
Broyden mixing:
rms(total) = 0.28101E-02 rms(broyden)= 0.27184E-02
rms(prec ) = 0.27864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.1221
81.3438 22.8419 5.8711 2.1444 2.1444 1.8463 1.6710 1.6710 1.4170 1.4170
0.6448 0.6448 0.2893 0.9486 0.9486 0.7518 0.7518 0.8564 0.6960 0.6960
0.5354 0.5354 0.0661 0.0661 0.0121 0.0014 0.3340 0.3340 0.5638 0.5638
0.1142 0.1142 0.4454 0.4454 0.1531 0.1633 0.5513 0.5110 0.4587 0.4587
0.3030 0.3030 0.3478 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36582472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50865264
PAW double counting = 5614.19736437 -5609.02274966
entropy T*S EENTRO = 0.02108534
eigenvalues EBANDS = -817.55938037
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20919350 eV
energy without entropy = -143.23027884 energy(sigma->0) = -143.21622195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.1726412E-05 (-0.2710803E-04)
number of electron 68.0000001 magnetization 2.0000242
augmentation part 3.1918510 magnetization 0.4310049
Broyden mixing:
rms(total) = 0.28202E-02 rms(broyden)= 0.25971E-02
rms(prec ) = 0.26440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
41.3178 4.2296 4.6983 3.5194 3.5194 2.4720 2.4720 1.7417 1.0606 1.0606
1.1269 1.1269 0.5397 0.5397 0.1134 0.7613 0.7613 0.6002 0.6002 0.0588
0.0339 0.0339 0.0023 0.5026 0.5026 0.5627 0.5627 0.4198 0.4198 0.3289
0.3289 0.1149 0.1149 0.1168 0.2380 0.2380 0.5595 0.3600 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.36002559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50859720
PAW double counting = 5614.21049641 -5609.03586441
entropy T*S EENTRO = 0.02112025
eigenvalues EBANDS = -817.56517798
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20919523 eV
energy without entropy = -143.23031548 energy(sigma->0) = -143.21623531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.3768505E-04 (-0.4507212E-04)
number of electron 68.0000000 magnetization 2.0000196
augmentation part 3.1918399 magnetization 0.4310132
Broyden mixing:
rms(total) = 0.29236E-02 rms(broyden)= 0.25159E-02
rms(prec ) = 0.25685E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
12.2950 6.9858 6.9858 5.5320 2.6787 1.7591 2.3544 1.5783 1.5783 1.4970
1.1779 0.7056 0.7056 0.9094 0.9094 0.1040 0.6190 0.6190 0.0363 0.0028
0.0315 0.0315 0.0865 0.1292 0.1292 0.3218 0.3218 0.6368 0.6368 0.2389
0.2389 0.4918 0.4918 0.4436 0.4436 0.5456 0.5456 0.5658 0.3355 0.4690
0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.35393146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50864042
PAW double counting = 5614.21821283 -5609.04358146
entropy T*S EENTRO = 0.02125774
eigenvalues EBANDS = -817.57141452
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20915754 eV
energy without entropy = -143.23041529 energy(sigma->0) = -143.21624346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.2923624E-03 (-0.1354694E-03)
number of electron 68.0000000 magnetization 2.0000194
augmentation part 3.1918343 magnetization 0.4310155
Broyden mixing:
rms(total) = 0.34355E-02 rms(broyden)= 0.24036E-02
rms(prec ) = 0.24807E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
33.5968 9.8135 3.5500 3.5500 2.3105 2.3105 1.4952 1.6179 1.6179 1.4489
1.1896 0.7501 0.7501 0.8863 0.8863 0.6013 0.6013 0.6713 0.6713 0.5574
0.5574 0.6092 0.6092 0.5242 0.5242 0.4842 0.4842 0.4214 0.4214 0.3192
0.3192 0.0788 0.0788 0.3504 0.2598 0.2074 0.0134 0.0012 0.0165 0.1322
0.0903 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34523180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50868502
PAW double counting = 5614.22430622 -5609.04968248
entropy T*S EENTRO = 0.02133033
eigenvalues EBANDS = -817.57993137
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20886518 eV
energy without entropy = -143.23019552 energy(sigma->0) = -143.21597529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.4676816E-03 (-0.8315852E-05)
number of electron 68.0000000 magnetization 2.0000203
augmentation part 3.1918448 magnetization 0.4310245
Broyden mixing:
rms(total) = 0.27579E-02 rms(broyden)= 0.26255E-02
rms(prec ) = 0.26856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
15.1616 10.1965 3.6778 3.3885 3.3885 2.6162 2.0765 1.6927 1.6927 1.4529
1.1902 0.8639 0.8639 0.8841 0.8841 0.6380 0.6380 0.6897 0.6897 0.5577
0.5577 0.6049 0.6049 0.4360 0.4360 0.5218 0.5218 0.4800 0.4800 0.3266
0.3266 0.1088 0.1088 0.0278 0.0147 0.0019 0.3342 0.2995 0.2371 0.1074
0.1074 0.0680 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2677.59217001
-Hartree energ DENC = -5163.34431997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.50845915
PAW double counting = 5614.22441106 -5609.04978684
entropy T*S EENTRO = 0.02127509
eigenvalues EBANDS = -817.58103023
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20933286 eV
energy without entropy = -143.23060795 energy(sigma->0) = -143.21642456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------