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 2024.09.03 17:41:28
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.53
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.009316350 0.090911910 0.504713620
0.935207360 0.152169770 0.576395840
0.982437570 0.963486740 0.765256780
0.123611740 0.711490100 0.540428070
0.962351440 0.502605570 0.684872070
0.193127770 0.884477060 0.687908390
0.010626870 0.255729630 0.536427320
0.960052890 0.025777520 0.751279680
0.191133040 0.957683820 0.611850120
0.545530580 0.696675020 0.580139160
0.603719550 0.709578700 0.158006150
0.653981170 0.086388680 0.606787010
0.544968700 0.873682880 0.786864580
0.042712200 0.892662880 0.068400240
0.037359300 0.569497870 0.849025050
0.031787420 0.422615990 0.395860400
0.783632460 0.794886600 0.112412790
0.787969120 0.251522810 0.608103840
0.460177170 0.714342960 0.459968030
0.644786180 0.893886430 0.505618150
0.114703650 0.716936250 0.559637980
0.826741370 0.233490030 0.161388510
0.318974750 0.340891810 0.790806740
0.125347910 0.350158430 0.863107610
0.018281140 0.235134350 0.836933080
0.751573520 0.329969220 0.900725670
0.754125820 0.208482540 0.355209620
0.075466820 0.729964820 0.607225100
0.139557380 0.619334220 0.990906370
0.771988340 0.641592440 0.633537180
0.707938090 0.158958070 0.919897980
0.987513790 0.360106210 0.824104510
0.039286890 0.557035270 0.928681410
0.566005410 0.656511370 0.288349810
0.017964620 0.332365300 0.071268680
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00931635 0.09091191 0.50471362
0.93520736 0.15216977 0.57639584
0.98243757 0.96348674 0.76525678
0.12361174 0.71149010 0.54042807
0.96235144 0.50260557 0.68487207
0.19312777 0.88447706 0.68790839
0.01062687 0.25572963 0.53642732
0.96005289 0.02577752 0.75127968
0.19113304 0.95768382 0.61185012
0.54553058 0.69667502 0.58013916
0.60371955 0.70957870 0.15800615
0.65398117 0.08638868 0.60678701
0.54496870 0.87368288 0.78686458
0.04271220 0.89266288 0.06840024
0.03735930 0.56949787 0.84902505
0.03178742 0.42261599 0.39586040
0.78363246 0.79488660 0.11241279
0.78796912 0.25152281 0.60810384
0.46017717 0.71434296 0.45996803
0.64478618 0.89388643 0.50561815
0.11470365 0.71693625 0.55963798
0.82674137 0.23349003 0.16138851
0.31897475 0.34089181 0.79080674
0.12534791 0.35015843 0.86310761
0.01828114 0.23513435 0.83693308
0.75157352 0.32996922 0.90072567
0.75412582 0.20848254 0.35520962
0.07546682 0.72996482 0.60722510
0.13955738 0.61933422 0.99090637
0.77198834 0.64159244 0.63353718
0.70793809 0.15895807 0.91989798
0.98751379 0.36010621 0.82410451
0.03928689 0.55703527 0.92868141
0.56600541 0.65651137 0.28834981
0.01796462 0.33236530 0.07126868
position of ions in cartesian coordinates (Angst):
0.07139212 1.78760998 5.46971273
7.16658752 2.99212940 6.24655158
7.52851734 18.94513612 8.29328669
0.94724912 13.99010099 5.85675951
7.37459532 9.88278358 7.42213669
1.47995741 17.39156088 7.45504208
0.08143477 5.02843729 5.81340234
7.35698130 0.50686595 8.14181322
1.46467160 18.83103272 6.63077883
4.18045539 13.69879059 6.28711891
4.62636328 13.95251694 1.71235373
5.01152310 1.69866925 6.57590859
4.17614964 17.17931384 8.52745604
0.32730786 17.55251948 0.74127118
0.28628805 11.19809357 9.20110521
0.24359018 8.30994047 4.29004208
6.00505390 15.62993470 1.21824663
6.03828616 4.94571817 6.59017942
3.52638367 14.04619706 4.98479313
4.94106098 17.57657826 5.47951535
0.87898554 14.09718918 6.06494230
6.33540179 4.59113781 1.74900924
2.44433541 6.70298975 8.57017825
0.96055357 6.88520022 9.35372158
0.14009020 4.62347024 9.07006139
5.75938304 6.48821777 9.76139827
5.77894157 4.09941303 3.84949901
0.57830979 14.35337125 6.58065629
1.06944216 12.17803070 10.73870997
5.91582385 12.61569631 6.86580714
5.42500038 3.12560843 9.96917358
7.56741692 7.08080442 8.93103484
0.30105937 10.95304022 10.06436190
4.33735606 12.90904872 3.12492186
0.13766468 6.53533213 0.77235722
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1821204E+04 (-0.3878921E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2354.86723886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217941
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171462
eigenvalues EBANDS = -206.96629632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20414377 eV
energy without entropy = 1821.20585839 energy(sigma->0) = 1821.20471531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866739E+03 (-0.7614442E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2354.86723886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217941
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225700
eigenvalues EBANDS = -993.62969849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.53019922 eV
energy without entropy = 1034.54245623 energy(sigma->0) = 1034.53428489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406579E+03 (-0.2356743E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2354.86723886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217941
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126544
eigenvalues EBANDS = -1234.30109286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87232729 eV
energy without entropy = 793.87106185 energy(sigma->0) = 793.87190548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4313836E+02 (-0.4256416E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2354.86723886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217941
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191110
eigenvalues EBANDS = -1277.46009964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73396617 eV
energy without entropy = 750.71205507 energy(sigma->0) = 750.72666247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446919E+01 (-0.8334642E+01)
number of electron 135.9999991 magnetization 0.0442787
augmentation part -8.3944958 magnetization 0.3806327
Broyden mixing:
rms(total) = 0.28245E+03 rms(broyden)= 0.28245E+03
rms(prec ) = 0.28248E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2354.86723886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217941
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603161
eigenvalues EBANDS = -1285.90113924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28704708 eV
energy without entropy = 742.27101547 energy(sigma->0) = 742.28170321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719317E+03 (-0.4942286E+02)
number of electron 135.9999991 magnetization 0.1553711
augmentation part -7.5915731 magnetization -0.7898447
Broyden mixing:
rms(total) = 0.58904E+02 rms(broyden)= 0.58904E+02
rms(prec ) = 0.58948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2676.53235731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89631260
PAW double counting = 10357830.36347204-10357277.04874280
entropy T*S EENTRO = -0.02565039
eigenvalues EBANDS = -795.63465339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21872593 eV
energy without entropy = 914.24437633 energy(sigma->0) = 914.22727606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5094940E+01 (-0.1364777E+02)
number of electron 135.9999995 magnetization 0.2736451
augmentation part -7.6601050 magnetization -0.7921734
Broyden mixing:
rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02
rms(prec ) = 0.44050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.1200 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2671.76662153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84372393
PAW double counting = 7099633.82565118 -7099081.35596906
entropy T*S EENTRO = 0.02350404
eigenvalues EBANDS = -806.75202512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12378596 eV
energy without entropy = 909.10028192 energy(sigma->0) = 909.11595128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120844E+02 (-0.1652200E+02)
number of electron 135.9999990 magnetization 0.3079679
augmentation part -7.6272119 magnetization -0.7185566
Broyden mixing:
rms(total) = 0.55890E+02 rms(broyden)= 0.55889E+02
rms(prec ) = 0.56028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0295 0.6121 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2732.25600372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87956733
PAW double counting = 8926454.70231608 -8925903.05703336
entropy T*S EENTRO = -0.04277358
eigenvalues EBANDS = -759.54455911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91534938 eV
energy without entropy = 897.95812295 energy(sigma->0) = 897.92960724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302337E+02 (-0.5249487E+01)
number of electron 135.9999990 magnetization 0.3052187
augmentation part -7.8486788 magnetization -0.1340793
Broyden mixing:
rms(total) = 0.38465E+02 rms(broyden)= 0.38465E+02
rms(prec ) = 0.38495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.0251 0.6029 0.2690 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2706.24243326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410802
PAW double counting = 8086795.68950971 -8086243.82041094
entropy T*S EENTRO = 0.01306955
eigenvalues EBANDS = -762.33987506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93872235 eV
energy without entropy = 920.92565280 energy(sigma->0) = 920.93436584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388689E+01 (-0.1253030E+01)
number of electron 135.9999991 magnetization 0.3131378
augmentation part -7.9206950 magnetization -0.0861640
Broyden mixing:
rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02
rms(prec ) = 0.36070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.9803 0.9803 0.3833 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2703.69886334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860965
PAW double counting = 8146400.45622958 -8145848.52090811
entropy T*S EENTRO = 0.00807469
eigenvalues EBANDS = -766.17886023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.55003331 eV
energy without entropy = 919.54195862 energy(sigma->0) = 919.54734175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3582002E+01 (-0.3099982E+01)
number of electron 135.9999993 magnetization 0.3393046
augmentation part -7.8623217 magnetization -0.5593002
Broyden mixing:
rms(total) = 0.26937E+02 rms(broyden)= 0.26936E+02
rms(prec ) = 0.26960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
0.9805 0.9805 0.4026 0.4026 0.3902 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2694.16749950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45539191
PAW double counting = 6300955.73225434 -6300403.77757152
entropy T*S EENTRO = -0.01610025
eigenvalues EBANDS = -772.17662654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13203499 eV
energy without entropy = 923.14813525 energy(sigma->0) = 923.13740174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028660E+00 (-0.1482073E+01)
number of electron 135.9999993 magnetization 0.3173658
augmentation part -7.8742308 magnetization -1.0435840
Broyden mixing:
rms(total) = 0.37656E+02 rms(broyden)= 0.37656E+02
rms(prec ) = 0.37662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
1.0062 1.0062 0.4161 0.4161 0.3829 0.1808 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2689.99868851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43305646
PAW double counting = 5943311.95230925 -5942759.94130273
entropy T*S EENTRO = 0.02917956
eigenvalues EBANDS = -776.26651043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33490104 eV
energy without entropy = 923.30572149 energy(sigma->0) = 923.32517452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070766E+01 (-0.1150948E+01)
number of electron 135.9999993 magnetization 0.3077645
augmentation part -7.8745521 magnetization -0.0554264
Broyden mixing:
rms(total) = 0.35460E+02 rms(broyden)= 0.35460E+02
rms(prec ) = 0.35493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2688.81747954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47045780
PAW double counting = 5892687.32333957 -5892135.29560450
entropy T*S EENTRO = -0.05183042
eigenvalues EBANDS = -780.41680240
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26413530 eV
energy without entropy = 920.31596572 energy(sigma->0) = 920.28141211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6301066E+00 (-0.1066316E+00)
number of electron 135.9999993 magnetization 0.2247091
augmentation part -7.8781799 magnetization -0.0885134
Broyden mixing:
rms(total) = 0.35446E+02 rms(broyden)= 0.35446E+02
rms(prec ) = 0.35473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.0362 1.0362 0.5026 0.4316 0.4316 0.3688 0.2048 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2688.67941373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46086824
PAW double counting = 5897075.52380801 -5896523.49768243
entropy T*S EENTRO = -0.03653565
eigenvalues EBANDS = -779.94803645
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89424188 eV
energy without entropy = 920.93077753 energy(sigma->0) = 920.90642043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4517049E+01 (-0.1087093E+01)
number of electron 135.9999992 magnetization 0.0718322
augmentation part -7.8720388 magnetization 0.0200565
Broyden mixing:
rms(total) = 0.35020E+02 rms(broyden)= 0.35020E+02
rms(prec ) = 0.35088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
1.0754 1.0754 0.6622 0.5139 0.5139 0.3969 0.3969 0.3215 0.2087 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2691.63388258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23573566
PAW double counting = 5731255.02032149 -5730703.07346358
entropy T*S EENTRO = 0.01004965
eigenvalues EBANDS = -781.70306722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37719248 eV
energy without entropy = 916.36714283 energy(sigma->0) = 916.37384260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8171716E+00 (-0.8135895E+00)
number of electron 135.9999992 magnetization -0.2311365
augmentation part -7.8923027 magnetization 0.1538093
Broyden mixing:
rms(total) = 0.32935E+02 rms(broyden)= 0.32935E+02
rms(prec ) = 0.33013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.4417 1.4417 0.7907 0.4767 0.4767 0.5672 0.5672 0.3902 0.2584 0.2584
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2697.26044902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71647613
PAW double counting = 5294381.30157362 -5293829.48259296
entropy T*S EENTRO = -0.03849827
eigenvalues EBANDS = -777.23650674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56002088 eV
energy without entropy = 915.59851915 energy(sigma->0) = 915.57285364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2506772E+01 (-0.3883111E+01)
number of electron 135.9999993 magnetization -0.6674664
augmentation part -7.8149124 magnetization 1.5431053
Broyden mixing:
rms(total) = 0.42061E+02 rms(broyden)= 0.42061E+02
rms(prec ) = 0.42092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
1.4512 1.4512 0.8603 0.6274 0.6274 0.4456 0.4456 0.4521 0.2935 0.2935
0.2240 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2701.89913909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77689553
PAW double counting = 4275769.85747079 -4275218.28301101
entropy T*S EENTRO = -0.00052366
eigenvalues EBANDS = -770.82407913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06679274 eV
energy without entropy = 918.06731640 energy(sigma->0) = 918.06696730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7665735E+01 (-0.3720521E+01)
number of electron 135.9999994 magnetization -0.8439108
augmentation part -7.8559929 magnetization 1.7589549
Broyden mixing:
rms(total) = 0.45166E+02 rms(broyden)= 0.45166E+02
rms(prec ) = 0.45177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.4528 1.4528 0.8714 0.6135 0.6135 0.4404 0.4404 0.4447 0.2780 0.2780
0.1990 0.1990 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2707.17159755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87768987
PAW double counting = 4107243.00204125 -4106691.50964460
entropy T*S EENTRO = 0.04631099
eigenvalues EBANDS = -760.74986327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.73252733 eV
energy without entropy = 925.68621635 energy(sigma->0) = 925.71709034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2373405E+01 (-0.4859855E+00)
number of electron 135.9999994 magnetization -1.0834557
augmentation part -7.8660814 magnetization 1.6262023
Broyden mixing:
rms(total) = 0.46684E+02 rms(broyden)= 0.46684E+02
rms(prec ) = 0.46699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.4655 1.4655 0.8535 0.7278 0.7278 0.4228 0.4228 0.4023 0.3795 0.3795
0.2482 0.2482 0.2426 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2707.96239770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.59072975
PAW double counting = 4030317.15855987 -4029765.69982821
entropy T*S EENTRO = 0.00785125
eigenvalues EBANDS = -759.80049347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10593237 eV
energy without entropy = 928.09808112 energy(sigma->0) = 928.10331528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9001384E+01 (-0.9546976E+00)
number of electron 135.9999992 magnetization -1.6464551
augmentation part -7.7972295 magnetization 1.8126236
Broyden mixing:
rms(total) = 0.46206E+02 rms(broyden)= 0.46206E+02
rms(prec ) = 0.46216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
1.5155 1.5155 0.8501 0.8312 0.8312 0.5050 0.4339 0.4339 0.4796 0.4796
0.4345 0.2846 0.2846 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2713.66373224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.21906905
PAW double counting = 3899368.79265362 -3898817.46983866
entropy T*S EENTRO = -0.01856790
eigenvalues EBANDS = -751.30709956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.10731659 eV
energy without entropy = 937.12588449 energy(sigma->0) = 937.11350589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1097658E+02 (-0.2043169E+01)
number of electron 135.9999992 magnetization -1.8073045
augmentation part -7.7684457 magnetization 1.6488196
Broyden mixing:
rms(total) = 0.48449E+02 rms(broyden)= 0.48449E+02
rms(prec ) = 0.48461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.4897 1.4897 0.8810 0.9119 0.9119 0.5374 0.4414 0.4414 0.4896 0.4896
0.4164 0.2813 0.2813 0.2353 0.2360 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.22451329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.31984828
PAW double counting = 3660552.05309566 -3660002.08305045
entropy T*S EENTRO = -0.00078772
eigenvalues EBANDS = -743.33396705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.08389924 eV
energy without entropy = 948.08468696 energy(sigma->0) = 948.08416181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4277759E+01 (-0.1996478E+00)
number of electron 135.9999992 magnetization -1.7685235
augmentation part -7.7776808 magnetization 1.5092698
Broyden mixing:
rms(total) = 0.48797E+02 rms(broyden)= 0.48797E+02
rms(prec ) = 0.48810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
1.4824 1.4824 0.9012 0.9038 0.9038 0.5281 0.4413 0.4413 0.4955 0.4955
0.4235 0.2777 0.2777 0.2357 0.2357 0.1856 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.93194270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.36444723
PAW double counting = 3634044.94946022 -3633494.19396222
entropy T*S EENTRO = -0.01462600
eigenvalues EBANDS = -743.07579385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.36165859 eV
energy without entropy = 952.37628459 energy(sigma->0) = 952.36653392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3142257E-01 (-0.2243624E-01)
number of electron 135.9999992 magnetization -2.0339604
augmentation part -7.7790668 magnetization 1.2397136
Broyden mixing:
rms(total) = 0.47985E+02 rms(broyden)= 0.47985E+02
rms(prec ) = 0.47997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
1.4938 1.4938 0.9258 0.8926 0.8926 0.5359 0.4375 0.4375 0.4897 0.4897
0.3155 0.3155 0.4254 0.2899 0.2899 0.2528 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2723.24168830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.55058999
PAW double counting = 3665652.40589792 -3665101.67608528
entropy T*S EENTRO = -0.01441550
eigenvalues EBANDS = -742.52300807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.39308116 eV
energy without entropy = 952.40749667 energy(sigma->0) = 952.39788633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2476874E+01 (-0.1969851E+01)
number of electron 135.9999997 magnetization -2.0413835
augmentation part -8.1391584 magnetization 0.3691977
Broyden mixing:
rms(total) = 0.51227E+02 rms(broyden)= 0.51227E+02
rms(prec ) = 0.51243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
1.4938 1.4938 0.9258 0.8925 0.8925 0.5359 0.4375 0.4375 0.4896 0.4896
0.3157 0.3157 0.4254 0.2899 0.2899 0.2429 0.2429 0.2529 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.50341042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.32769487
PAW double counting = 3518756.70896061 -3518211.84696637
entropy T*S EENTRO = -0.01929686
eigenvalues EBANDS = -743.08835545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.91620703 eV
energy without entropy = 949.93550388 energy(sigma->0) = 949.92263931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1082729E+02 (-0.1893864E+02)
number of electron 135.9999992 magnetization -2.0184302
augmentation part -7.7682953 magnetization 1.5542677
Broyden mixing:
rms(total) = 0.50192E+02 rms(broyden)= 0.50192E+02
rms(prec ) = 0.50207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
1.4994 1.4994 0.9094 0.8977 0.8977 0.5309 0.4903 0.4903 0.4387 0.4387
0.4244 0.2932 0.2932 0.2612 0.2440 0.2440 0.3007 0.3007 0.1797 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.62206093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.12144255
PAW double counting = 3513325.01850381 -3512772.81741879
entropy T*S EENTRO = -0.01528059
eigenvalues EBANDS = -739.69177108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.74350026 eV
energy without entropy = 960.75878085 energy(sigma->0) = 960.74859379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2698030E+01 (-0.2589869E+00)
number of electron 135.9999992 magnetization -2.1067007
augmentation part -7.7758939 magnetization 0.9619107
Broyden mixing:
rms(total) = 0.49943E+02 rms(broyden)= 0.49943E+02
rms(prec ) = 0.49958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5513
1.5143 1.5143 0.8378 0.9378 0.9378 0.5362 0.5362 0.4561 0.4561 0.5181
0.5181 0.3750 0.3750 0.3750 0.3750 0.3108 0.3108 0.2443 0.2443 0.1992
0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.44339686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.48606057
PAW double counting = 3523951.45892457 -3523400.45382130
entropy T*S EENTRO = -0.01881566
eigenvalues EBANDS = -741.00433007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.04547050 eV
energy without entropy = 958.06428616 energy(sigma->0) = 958.05174239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2871486E+02 (-0.1902076E+02)
number of electron 136.0000002 magnetization -2.1162678
augmentation part -8.4648976 magnetization -0.9494627
Broyden mixing:
rms(total) = 0.56533E+02 rms(broyden)= 0.56533E+02
rms(prec ) = 0.56572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.5160 1.5160 0.8393 0.9354 0.9354 0.5327 0.5327 0.4563 0.4563 0.5158
0.5158 0.3763 0.3763 0.3757 0.3757 0.3108 0.3108 0.2443 0.2443 0.2019
0.0055 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2723.92923646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.39321757
PAW double counting = 3520517.41266922 -3519974.76181114
entropy T*S EENTRO = -0.03699430
eigenvalues EBANDS = -762.95376928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.33061085 eV
energy without entropy = 929.36760515 energy(sigma->0) = 929.34294228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3192235E+02 (-0.9653687E+02)
number of electron 135.9999992 magnetization -2.0909707
augmentation part -7.7390483 magnetization 1.9797716
Broyden mixing:
rms(total) = 0.47766E+02 rms(broyden)= 0.47766E+02
rms(prec ) = 0.47782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5181
1.5177 1.5177 0.9747 0.9747 0.7147 0.7147 0.5610 0.4592 0.4592 0.5212
0.5212 0.3867 0.3867 0.3743 0.3743 0.3108 0.3108 0.2445 0.2445 0.2033
0.1367 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.02963299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.10992280
PAW double counting = 3512750.77645427 -3512199.80292771
entropy T*S EENTRO = -0.03865746
eigenvalues EBANDS = -739.53532704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.25295666 eV
energy without entropy = 961.29161411 energy(sigma->0) = 961.26584247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4785920E+01 (-0.2365004E+01)
number of electron 135.9999992 magnetization -2.0990708
augmentation part -7.7757026 magnetization 1.2399256
Broyden mixing:
rms(total) = 0.48161E+02 rms(broyden)= 0.48161E+02
rms(prec ) = 0.48177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5226
1.5798 1.5798 0.8150 0.8150 0.9110 0.9110 0.5036 0.4928 0.4928 0.5302
0.5302 0.4232 0.4232 0.3577 0.3413 0.3117 0.3117 0.2442 0.2442 0.2468
0.2468 0.2213 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.91343809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.48096168
PAW double counting = 3532295.31602726 -3531744.77338487
entropy T*S EENTRO = -0.03949119
eigenvalues EBANDS = -743.63468545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.46703635 eV
energy without entropy = 956.50652755 energy(sigma->0) = 956.48020009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1013402E+01 (-0.4015916E+00)
number of electron 135.9999992 magnetization -2.1859289
augmentation part -7.7817202 magnetization 1.0129576
Broyden mixing:
rms(total) = 0.49292E+02 rms(broyden)= 0.49292E+02
rms(prec ) = 0.49309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
1.6249 1.6249 1.0220 1.0220 0.8641 0.8641 0.5121 0.7024 0.7024 0.4447
0.4447 0.5479 0.5479 0.3148 0.3148 0.3838 0.3285 0.3285 0.2443 0.2443
0.2924 0.2924 0.2252 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.74275525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.27206688
PAW double counting = 3540547.21728992 -3539996.66237684
entropy T*S EENTRO = -0.02857467
eigenvalues EBANDS = -742.05085270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.45363396 eV
energy without entropy = 955.48220862 energy(sigma->0) = 955.46315884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8689675E+00 (-0.8540856E-01)
number of electron 135.9999992 magnetization -2.2924831
augmentation part -7.7783774 magnetization 1.1070495
Broyden mixing:
rms(total) = 0.48116E+02 rms(broyden)= 0.48116E+02
rms(prec ) = 0.48131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
1.6238 1.6238 1.0377 1.0377 0.8903 0.8903 0.5130 0.6982 0.6982 0.5491
0.5491 0.4449 0.4449 0.3130 0.3130 0.3915 0.3258 0.3258 0.2904 0.2904
0.2443 0.2443 0.2258 0.0606 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.38179568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.54313338
PAW double counting = 3577283.60801074 -3576733.06854683
entropy T*S EENTRO = -0.03015897
eigenvalues EBANDS = -740.99267978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.58466647 eV
energy without entropy = 954.61482544 energy(sigma->0) = 954.59471946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2249071E+00 (-0.1598975E-01)
number of electron 135.9999992 magnetization -2.1698423
augmentation part -7.7790072 magnetization 1.3269141
Broyden mixing:
rms(total) = 0.48007E+02 rms(broyden)= 0.48007E+02
rms(prec ) = 0.48023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
1.6506 1.6506 1.1143 1.1143 0.5164 0.8156 0.8156 0.7331 0.7331 0.5263
0.5263 0.4603 0.4603 0.4143 0.4143 0.3430 0.3430 0.4043 0.3443 0.3443
0.2997 0.2997 0.2442 0.2442 0.2272 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.67112888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.15762195
PAW double counting = 3561498.20405996 -3560947.66822068
entropy T*S EENTRO = -0.03134785
eigenvalues EBANDS = -740.85913743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.80957355 eV
energy without entropy = 954.84092140 energy(sigma->0) = 954.82002283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5424455E+02 (-0.4295020E+02)
number of electron 136.0000003 magnetization -2.2358641
augmentation part -8.2844030 magnetization -0.7220001
Broyden mixing:
rms(total) = 0.48576E+02 rms(broyden)= 0.48576E+02
rms(prec ) = 0.48623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
1.6488 1.6488 1.1146 1.1146 0.5164 0.8208 0.8208 0.7327 0.7327 0.4619
0.4619 0.5274 0.5274 0.4112 0.4112 0.3447 0.3447 0.4029 0.3452 0.3452
0.2997 0.2997 0.2442 0.2442 0.2272 0.0050 0.0030 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.12503324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.12220354
PAW double counting = 3556518.59030654 -3555977.37323297
entropy T*S EENTRO = -0.02881048
eigenvalues EBANDS = -786.36897190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.56502478 eV
energy without entropy = 900.59383527 energy(sigma->0) = 900.57462828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6071602E+02 (-0.6824396E+02)
number of electron 135.9999993 magnetization -2.3207242
augmentation part -7.7133144 magnetization 2.7703540
Broyden mixing:
rms(total) = 0.46747E+02 rms(broyden)= 0.46747E+02
rms(prec ) = 0.46761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.6225 1.6225 1.1002 1.1002 0.8655 0.8655 0.5157 0.6609 0.6609 0.5531
0.5531 0.4541 0.4541 0.4038 0.4038 0.3370 0.3370 0.3674 0.3536 0.3536
0.2994 0.2994 0.2442 0.2442 0.2269 0.1057 0.0694 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.98232877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.30292454
PAW double counting = 3560389.97479922 -3559839.12383906
entropy T*S EENTRO = -0.05188224
eigenvalues EBANDS = -735.22575260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.28104240 eV
energy without entropy = 961.33292464 energy(sigma->0) = 961.29833648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4893632E+01 (-0.3533568E+01)
number of electron 135.9999992 magnetization -2.2509047
augmentation part -7.7669678 magnetization 2.5662577
Broyden mixing:
rms(total) = 0.47960E+02 rms(broyden)= 0.47960E+02
rms(prec ) = 0.47975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
1.6073 1.6073 0.9746 0.9746 1.0558 1.0558 0.6427 0.5400 0.6115 0.6115
0.5437 0.5437 0.4436 0.4436 0.3913 0.3471 0.3471 0.2984 0.2984 0.2442
0.2442 0.3021 0.3021 0.3039 0.3039 0.2280 0.1844 0.1844 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.20715735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.05402040
PAW double counting = 3493351.59437148 -3492800.67572494
entropy T*S EENTRO = -0.05211712
eigenvalues EBANDS = -741.21091212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.38740992 eV
energy without entropy = 956.43952705 energy(sigma->0) = 956.40478230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7220768E+00 (-0.1293772E+01)
number of electron 135.9999992 magnetization -2.4845208
augmentation part -7.7714291 magnetization 1.1691654
Broyden mixing:
rms(total) = 0.49887E+02 rms(broyden)= 0.49887E+02
rms(prec ) = 0.49903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5254
1.6237 1.6237 0.9693 0.9482 0.9482 1.0872 1.0872 0.5245 0.6686 0.6686
0.4456 0.4456 0.5125 0.5125 0.3462 0.3462 0.4412 0.3099 0.3099 0.3308
0.3308 0.2972 0.2972 0.2442 0.2442 0.2278 0.1728 0.1728 0.0055 0.0030
0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.75799505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.82920397
PAW double counting = 3366064.12882211 -3365513.30437206
entropy T*S EENTRO = -0.04097992
eigenvalues EBANDS = -742.07975480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.10948669 eV
energy without entropy = 957.15046662 energy(sigma->0) = 957.12314667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3285059E+01 (-0.4701270E+00)
number of electron 135.9999992 magnetization -2.1325646
augmentation part -7.7742468 magnetization 0.8503575
Broyden mixing:
rms(total) = 0.52079E+02 rms(broyden)= 0.52079E+02
rms(prec ) = 0.52096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
1.6248 1.6248 1.0925 1.0925 0.9364 0.9387 0.9387 0.5257 0.6470 0.6470
0.5328 0.5328 0.4462 0.4462 0.4382 0.3387 0.3387 0.3012 0.3012 0.3298
0.3298 0.2966 0.2966 0.2442 0.2442 0.2279 0.1848 0.1848 0.0988 0.1647
0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2727.91827442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.37217989
PAW double counting = 3230119.50353205 -3229569.55640456
entropy T*S EENTRO = -0.03175077
eigenvalues EBANDS = -741.22334661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.39454618 eV
energy without entropy = 960.42629696 energy(sigma->0) = 960.40512977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3926379E+01 (-0.1329773E+00)
number of electron 135.9999992 magnetization -1.0990763
augmentation part -7.7767101 magnetization 1.8305578
Broyden mixing:
rms(total) = 0.49137E+02 rms(broyden)= 0.49137E+02
rms(prec ) = 0.49151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
1.7078 1.7078 0.9366 0.9366 0.8886 0.8886 1.0392 1.0392 0.5193 0.6838
0.6838 0.5027 0.5027 0.4531 0.4531 0.2278 0.3621 0.3621 0.4662 0.3567
0.3567 0.3698 0.3698 0.2992 0.2992 0.2442 0.2442 0.1932 0.1932 0.1805
0.1805 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2727.24498724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.30221470
PAW double counting = 3345013.02519868 -3344462.21655247
entropy T*S EENTRO = -0.02137485
eigenvalues EBANDS = -740.76487291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.46816689 eV
energy without entropy = 956.48954174 energy(sigma->0) = 956.47529184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1385548E+02 (-0.3168332E+00)
number of electron 135.9999992 magnetization -0.8305883
augmentation part -7.7837428 magnetization 1.8321763
Broyden mixing:
rms(total) = 0.45085E+02 rms(broyden)= 0.45085E+02
rms(prec ) = 0.45096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
1.7446 1.7446 0.9916 0.9916 0.9391 0.9391 1.0546 1.0546 0.5204 0.6792
0.6792 0.5072 0.5072 0.4554 0.4554 0.2278 0.4811 0.3617 0.3617 0.3627
0.3627 0.3605 0.3605 0.2987 0.2987 0.2442 0.2442 0.1804 0.1804 0.1970
0.1970 0.1615 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2725.66253875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.49942090
PAW double counting = 3596845.17652967 -3596294.13390468
entropy T*S EENTRO = 0.00632794
eigenvalues EBANDS = -740.26727297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.61269069 eV
energy without entropy = 942.60636275 energy(sigma->0) = 942.61058138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2438369E+01 (-0.7392764E-01)
number of electron 135.9999992 magnetization -0.3586080
augmentation part -7.7937018 magnetization 2.2011109
Broyden mixing:
rms(total) = 0.43877E+02 rms(broyden)= 0.43877E+02
rms(prec ) = 0.43887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
1.8026 1.8026 1.0888 1.0888 0.9752 0.9752 0.9570 0.9570 0.7659 0.7659
0.5212 0.5239 0.5239 0.5028 0.4487 0.4487 0.4092 0.4092 0.2278 0.3417
0.3417 0.3372 0.3372 0.3384 0.3384 0.3004 0.3004 0.2442 0.2442 0.2008
0.2008 0.1823 0.1823 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.84408134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94096418
PAW double counting = 3643735.84448305 -3643185.10355574
entropy T*S EENTRO = 0.01354520
eigenvalues EBANDS = -740.78807563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.17432174 eV
energy without entropy = 940.16077654 energy(sigma->0) = 940.16980667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1148565E+01 (-0.1727575E+00)
number of electron 135.9999992 magnetization 0.5626585
augmentation part -7.7878339 magnetization 3.1805601
Broyden mixing:
rms(total) = 0.42222E+02 rms(broyden)= 0.42222E+02
rms(prec ) = 0.42229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
1.8759 1.8759 1.2466 1.2466 1.1308 0.9769 1.0426 1.0426 0.5216 0.7154
0.7154 0.6451 0.6451 0.5667 0.5667 0.4516 0.4516 0.2278 0.3523 0.3523
0.4172 0.4172 0.3847 0.3445 0.3445 0.2982 0.2982 0.2441 0.2441 0.2837
0.2037 0.2037 0.1821 0.1821 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2723.79445069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.70375201
PAW double counting = 3806547.62806149 -3805996.54605955
entropy T*S EENTRO = -0.00691571
eigenvalues EBANDS = -740.24696673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.32288717 eV
energy without entropy = 941.32980288 energy(sigma->0) = 941.32519241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1831665E+00 (-0.4590971E+00)
number of electron 135.9999993 magnetization 0.6479953
augmentation part -7.7848925 magnetization 3.0806859
Broyden mixing:
rms(total) = 0.38306E+02 rms(broyden)= 0.38306E+02
rms(prec ) = 0.38312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.8714 1.8714 1.2537 1.2537 1.1615 0.9460 1.0537 1.0537 0.7285 0.7285
0.5216 0.6487 0.6487 0.5642 0.5642 0.4518 0.4518 0.2278 0.4480 0.3525
0.3525 0.3862 0.3862 0.3451 0.3451 0.2984 0.2984 0.1821 0.1821 0.2441
0.2441 0.2611 0.2038 0.2038 0.0890 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.68614730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.63946401
PAW double counting = 3982298.24267900 -3981747.03461965
entropy T*S EENTRO = -0.03752782
eigenvalues EBANDS = -740.33183689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.50605371 eV
energy without entropy = 941.54358153 energy(sigma->0) = 941.51856298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1893869E-01 (-0.1424159E+00)
number of electron 135.9999992 magnetization 1.2550739
augmentation part -7.7826996 magnetization 3.2297307
Broyden mixing:
rms(total) = 0.38152E+02 rms(broyden)= 0.38152E+02
rms(prec ) = 0.38158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
1.8030 1.8030 1.3067 1.3067 1.2519 1.2271 1.2271 0.8713 0.8877 0.8877
0.5216 0.7250 0.7250 0.5536 0.5536 0.4583 0.4583 0.4551 0.4551 0.2278
0.4440 0.4440 0.3515 0.3515 0.3400 0.3400 0.3263 0.3263 0.2988 0.2988
0.2441 0.2441 0.2037 0.2037 0.1821 0.1821 0.0030 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.10231159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.43570470
PAW double counting = 3942552.34941016 -3942001.00301408
entropy T*S EENTRO = -0.02196966
eigenvalues EBANDS = -741.29226548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.48711502 eV
energy without entropy = 941.50908468 energy(sigma->0) = 941.49443824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3890869E+01 (-0.7857254E+00)
number of electron 135.9999992 magnetization 1.7968761
augmentation part -7.7786243 magnetization 1.4104674
Broyden mixing:
rms(total) = 0.35266E+02 rms(broyden)= 0.35266E+02
rms(prec ) = 0.35286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
1.7700 1.7700 1.3237 1.3237 1.2799 1.2037 1.2037 0.8642 0.9155 0.9155
0.5217 0.7447 0.7447 0.5902 0.5902 0.4610 0.4610 0.4482 0.4482 0.2278
0.3518 0.3518 0.4334 0.4334 0.3400 0.3400 0.2984 0.2984 0.3196 0.3196
0.2441 0.2441 0.1821 0.1821 0.2038 0.2038 0.1954 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2719.50431779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.47438278
PAW double counting = 4080875.35735425 -4080324.11421677
entropy T*S EENTRO = -0.03377981
eigenvalues EBANDS = -745.62738175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.59624573 eV
energy without entropy = 937.63002554 energy(sigma->0) = 937.60750567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4462149E+01 (-0.2709170E+00)
number of electron 135.9999993 magnetization 1.8027846
augmentation part -7.8400625 magnetization -0.0152470
Broyden mixing:
rms(total) = 0.31254E+02 rms(broyden)= 0.31254E+02
rms(prec ) = 0.31272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
1.7518 1.7518 1.3266 1.3266 1.2860 1.2956 1.2956 0.8639 0.8846 0.8846
0.5217 0.8000 0.8000 0.5684 0.5684 0.4767 0.4767 0.4557 0.4557 0.2278
0.2414 0.3518 0.3518 0.4211 0.4211 0.3415 0.3415 0.3576 0.3067 0.3067
0.3012 0.3012 0.2441 0.2441 0.1821 0.1821 0.2038 0.2038 0.0030 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2718.63688061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.10138913
PAW double counting = 4267604.46160157 -4267053.18619526
entropy T*S EENTRO = -0.02808580
eigenvalues EBANDS = -747.36792464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.13409652 eV
energy without entropy = 933.16218231 energy(sigma->0) = 933.14345845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1319723E+00 (-0.4391743E-01)
number of electron 135.9999993 magnetization 1.6987500
augmentation part -7.8476886 magnetization -0.1439311
Broyden mixing:
rms(total) = 0.30639E+02 rms(broyden)= 0.30639E+02
rms(prec ) = 0.30657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
1.7957 1.7957 1.3241 1.3241 1.2857 1.2518 1.2518 0.8657 0.8939 0.8939
0.5217 0.7854 0.7854 0.5714 0.5714 0.4738 0.4738 0.4549 0.4549 0.3174
0.2278 0.3519 0.3519 0.4255 0.4255 0.3427 0.3427 0.3632 0.3176 0.3176
0.3000 0.3000 0.2441 0.2441 0.2038 0.2038 0.1821 0.1821 0.0520 0.0055
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2718.56618809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.19854706
PAW double counting = 4269852.28870352 -4269301.01312076
entropy T*S EENTRO = -0.02843766
eigenvalues EBANDS = -747.47325613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.00212420 eV
energy without entropy = 933.03056186 energy(sigma->0) = 933.01160342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7953394E+00 (-0.2930499E-01)
number of electron 135.9999993 magnetization 1.5452300
augmentation part -7.8447395 magnetization -0.1272757
Broyden mixing:
rms(total) = 0.31202E+02 rms(broyden)= 0.31202E+02
rms(prec ) = 0.31218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
1.7899 1.7899 1.3238 1.3238 1.2850 1.2521 1.2521 0.8664 0.8949 0.8949
0.7893 0.7893 0.5217 0.5722 0.5722 0.4728 0.4728 0.4546 0.4546 0.3414
0.2278 0.3520 0.3520 0.4255 0.4255 0.3425 0.3425 0.3621 0.3167 0.3167
0.3001 0.3001 0.2441 0.2441 0.2038 0.2038 0.1821 0.1821 0.0806 0.0806
0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2719.42727264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.79247682
PAW double counting = 4218924.98028372 -4218373.71863228
entropy T*S EENTRO = -0.03001942
eigenvalues EBANDS = -746.20738936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.79746357 eV
energy without entropy = 933.82748299 energy(sigma->0) = 933.80747004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1154772E+01 (-0.9189047E-01)
number of electron 135.9999992 magnetization 1.5208678
augmentation part -7.8385556 magnetization -0.0612527
Broyden mixing:
rms(total) = 0.31360E+02 rms(broyden)= 0.31360E+02
rms(prec ) = 0.31374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
1.7831 1.7831 1.3236 1.3236 1.2858 1.2552 1.2552 0.8661 0.9001 0.9001
0.5217 0.7881 0.7881 0.4537 0.5721 0.5721 0.4713 0.4713 0.4555 0.4555
0.2278 0.3518 0.3518 0.4258 0.4258 0.2818 0.2818 0.3432 0.3432 0.3594
0.3165 0.3165 0.2996 0.2996 0.2441 0.2441 0.1821 0.1821 0.2037 0.2037
0.0030 0.0055 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2719.76889453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14698035
PAW double counting = 4193033.50401416 -4192482.24667892
entropy T*S EENTRO = -0.03380729
eigenvalues EBANDS = -745.34838791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.95223555 eV
energy without entropy = 934.98604284 energy(sigma->0) = 934.96350465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3280409E+00 (-0.3927218E-01)
number of electron 135.9999992 magnetization 1.5989935
augmentation part -7.8381739 magnetization -0.1015212
Broyden mixing:
rms(total) = 0.31301E+02 rms(broyden)= 0.31301E+02
rms(prec ) = 0.31315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.8207 1.8207 1.3276 1.3276 1.2975 1.2418 1.2418 0.8623 0.9226 0.9226
0.5850 0.5216 0.7772 0.7772 0.6425 0.6425 0.5450 0.5450 0.4796 0.4796
0.4537 0.4537 0.2278 0.3519 0.3519 0.4036 0.4036 0.3768 0.3666 0.3666
0.3462 0.3462 0.2992 0.2992 0.1821 0.1821 0.2441 0.2441 0.2037 0.2037
0.2283 0.2283 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2719.60639335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42573120
PAW double counting = 4197099.20330828 -4196547.93684136
entropy T*S EENTRO = -0.02292259
eigenvalues EBANDS = -745.58019551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.62419464 eV
energy without entropy = 934.64711723 energy(sigma->0) = 934.63183550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3688762E+00 (-0.6041746E-01)
number of electron 135.9999992 magnetization 2.7157482
augmentation part -7.8369194 magnetization 0.8062369
Broyden mixing:
rms(total) = 0.31917E+02 rms(broyden)= 0.31917E+02
rms(prec ) = 0.31930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
2.3855 2.2896 1.3312 1.6035 1.6035 0.7090 0.5383 0.5383 0.9585 0.9585
0.8050 0.8050 0.2294 0.6954 0.6954 0.2060 0.2060 0.3912 0.3912 0.5135
0.5135 0.4974 0.4974 0.5216 0.5216 0.3433 0.3433 0.0030 0.0055 0.3449
0.3449 0.3853 0.3484 0.3484 0.1629 0.1629 0.2430 0.2430 0.1813 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2719.34231147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.49287635
PAW double counting = 4168898.57261438 -4168347.31121379
entropy T*S EENTRO = -0.01673590
eigenvalues EBANDS = -746.14712884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.25531841 eV
energy without entropy = 934.27205431 energy(sigma->0) = 934.26089704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1219480E+03 (-0.3032184E+03)
number of electron 135.9999990 magnetization 2.6977185
augmentation part -7.7177077 magnetization 2.5042381
Broyden mixing:
rms(total) = 0.35248E+02 rms(broyden)= 0.35248E+02
rms(prec ) = 0.35271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
2.4447 2.2212 1.3308 1.5009 1.5009 0.7144 0.5369 0.5369 0.8830 0.8830
0.8371 0.8371 0.2292 0.6605 0.6605 0.5912 0.5912 0.4913 0.4913 0.2063
0.2063 0.3878 0.3878 0.5329 0.5329 0.3460 0.3460 0.0055 0.0030 0.3380
0.3380 0.3718 0.3604 0.3604 0.0972 0.1618 0.1618 0.2419 0.2419 0.1852
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2726.62738482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -161.39219797
PAW double counting = 4481160.16606439 -4480605.76806785
entropy T*S EENTRO = -0.00233845
eigenvalues EBANDS = -723.16570900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1056.20333669 eV
energy without entropy = 1056.20567514 energy(sigma->0) = 1056.20411618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1235103E+05 (-0.1004092E+05)
number of electron 136.0003529 magnetization 2.5266786
augmentation part -8.9272347 magnetization -1.4800642
Broyden mixing:
rms(total) = 0.24660E+03 rms(broyden)= 0.24660E+03
rms(prec ) = 0.24660E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
2.4480 2.2128 1.3077 1.5038 1.5038 0.7126 0.9171 0.9171 0.5378 0.5378
0.8044 0.8044 0.2310 0.6681 0.6681 0.5737 0.5737 0.5007 0.5007 0.5494
0.5494 0.3881 0.3881 0.2068 0.2068 0.3432 0.3432 0.3383 0.3383 0.3641
0.3641 0.3654 0.0037 0.0055 0.0030 0.1609 0.1609 0.1276 0.2376 0.2376
0.2537 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2724.95777626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -163.78242304
PAW double counting = 4543434.81649872 -4543476.58350244
entropy T*S EENTRO = 0.01292247
eigenvalues EBANDS = -12477.32113094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11294.82244110 eV
energy without entropy = -11294.83536357 energy(sigma->0) = -11294.82674859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1240901E+05 (-0.2333518E+03)
number of electron 135.9999385 magnetization 2.1614005
augmentation part -7.4675038 magnetization -4.5420461
Broyden mixing:
rms(total) = 0.39493E+02 rms(broyden)= 0.39492E+02
rms(prec ) = 0.39515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
2.4486 1.9835 1.3586 1.4577 1.4577 1.2746 0.6946 0.8669 0.8669 0.5301
0.5301 0.7653 0.7653 0.6026 0.6026 0.2249 0.4846 0.4846 0.5540 0.5540
0.3826 0.3826 0.2109 0.2109 0.3521 0.3521 0.4613 0.3785 0.3785 0.0032
0.0030 0.0055 0.3387 0.3387 0.3556 0.1921 0.1921 0.1374 0.1374 0.2442
0.2442 0.2625 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2726.18671094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -165.10881751
PAW double counting = 4482809.00006723 -4482231.76723112
entropy T*S EENTRO = 0.02529751
eigenvalues EBANDS = -684.77099247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1114.18458307 eV
energy without entropy = 1114.15928557 energy(sigma->0) = 1114.17615057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7848679E+02 (-0.2570818E+02)
number of electron 135.9999932 magnetization 2.7050521
augmentation part -7.6511447 magnetization -2.4203526
Broyden mixing:
rms(total) = 0.38831E+02 rms(broyden)= 0.38831E+02
rms(prec ) = 0.38856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5612
2.4254 1.7404 1.7404 1.2938 1.2854 1.2854 0.7300 0.9593 0.9593 0.8183
0.8183 0.5141 0.5141 0.6016 0.6016 0.2281 0.4878 0.4878 0.5336 0.5336
0.2090 0.2090 0.3576 0.3576 0.3782 0.3782 0.4735 0.3149 0.3149 0.0032
0.0030 0.0055 0.3478 0.3478 0.3513 0.3513 0.3269 0.2393 0.2393 0.2546
0.1849 0.1849 0.1388 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2713.43992906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -179.68668374
PAW double counting = 4658374.52281092 -4657824.87603542
entropy T*S EENTRO = -0.00587928
eigenvalues EBANDS = -733.80945679
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.69779701 eV
energy without entropy = 1035.70367629 energy(sigma->0) = 1035.69975677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2023847E+03 (-0.4105341E+03)
number of electron 135.9999699 magnetization 0.2494306
augmentation part -7.9351115 magnetization -9.9954873
Broyden mixing:
rms(total) = 0.92238E+03 rms(broyden)= 0.92238E+03
rms(prec ) = 0.92238E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
2.1952 1.5736 1.5736 0.7635 0.7635 0.6099 0.8315 0.8315 0.8470 0.8470
0.7634 0.7634 0.3892 0.3892 0.4408 0.4408 0.4821 0.4821 0.4430 0.4430
0.3070 0.3070 0.3973 0.3973 0.2391 0.2391 0.3124 0.3124 0.3033 0.3033
0.2563 0.2563 0.1409 0.1409 0.0678 0.0678 0.0031 0.0009 0.0055 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2726.77410451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -186.44291871
PAW double counting = 4046612.63698336 -4045707.99908507
entropy T*S EENTRO = -0.00961535
eigenvalues EBANDS = -866.32173272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1238.08249738 eV
energy without entropy = 1238.09211274 energy(sigma->0) = 1238.08570250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2138305E+03 (-0.9011843E+02)
number of electron 135.9999934 magnetization -2.4944938
augmentation part -7.5508723 magnetization -8.0109054
Broyden mixing:
rms(total) = 0.50735E+02 rms(broyden)= 0.50735E+02
rms(prec ) = 0.50761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
2.1606 1.5549 1.5549 1.1924 0.7910 0.7910 0.8538 0.8538 0.4815 0.4815
0.7820 0.7820 0.6894 0.6894 0.4062 0.3566 0.3566 0.4146 0.4146 0.4465
0.4465 0.3215 0.3215 0.4381 0.3893 0.3893 0.3684 0.0998 0.0998 0.2866
0.2866 0.2309 0.2309 0.2638 0.1960 0.1426 0.1486 0.0032 0.0004 0.0030
0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2743.75777025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -184.09931717
PAW double counting = 3929832.07362319 -3929282.35354773
entropy T*S EENTRO = -0.01474703
eigenvalues EBANDS = -710.58916405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.25204734 eV
energy without entropy = 1024.26679437 energy(sigma->0) = 1024.25696302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2735254E+03 (-0.4741218E+02)
number of electron 135.9999996 magnetization -4.0270596
augmentation part -7.5965687 magnetization -6.8761827
Broyden mixing:
rms(total) = 0.46060E+02 rms(broyden)= 0.46060E+02
rms(prec ) = 0.46083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5149
2.1356 1.7319 1.7319 1.3542 0.8085 0.8085 0.8414 0.8414 0.5560 0.6990
0.6990 0.7770 0.7770 0.3830 0.3131 0.3834 0.3834 0.4238 0.4238 0.3695
0.3695 0.3959 0.3959 0.4241 0.4241 0.4048 0.3851 0.3851 0.1127 0.1127
0.3143 0.3143 0.2351 0.2351 0.1781 0.1781 0.1543 0.1543 0.0032 0.0055
0.0030 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2782.90267040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -175.81212188
PAW double counting = 3897797.84671132 -3896978.65858452
entropy T*S EENTRO = -0.00277395
eigenvalues EBANDS = -675.68606620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1297.77746475 eV
energy without entropy = 1297.78023869 energy(sigma->0) = 1297.77838940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2299641E+03 (-0.1337309E+02)
number of electron 135.9999981 magnetization -5.1680073
augmentation part -7.6406956 magnetization -2.0888060
Broyden mixing:
rms(total) = 0.44506E+02 rms(broyden)= 0.44506E+02
rms(prec ) = 0.44532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
2.1162 1.6563 1.6563 1.3934 0.8087 0.8087 0.8037 0.8037 0.8068 0.8068
0.8603 0.4601 0.4601 0.3797 0.5514 0.5514 0.5069 0.5069 0.4041 0.4041
0.3296 0.3296 0.3484 0.3484 0.4108 0.4108 0.1063 0.1063 0.3850 0.3850
0.2182 0.2182 0.3361 0.3361 0.2617 0.2617 0.2450 0.1453 0.1453 0.0032
0.0055 0.0030 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2803.38501675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -128.30092129
PAW double counting = 3763357.68337741 -3762811.51193170
entropy T*S EENTRO = 0.01859032
eigenvalues EBANDS = -659.68366900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1067.81339937 eV
energy without entropy = 1067.79480905 energy(sigma->0) = 1067.80720260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1215578E+03 (-0.3372421E+02)
number of electron 135.9999984 magnetization -5.1709913
augmentation part -7.5780161 magnetization -1.4244099
Broyden mixing:
rms(total) = 0.44900E+02 rms(broyden)= 0.44900E+02
rms(prec ) = 0.44927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.4057 1.4278 1.4278 1.3751 1.3751 0.8035 0.8035 0.7737 0.7737 0.3814
0.3952 0.3952 0.7364 0.7364 0.6255 0.6255 0.3115 0.3115 0.4126 0.4126
0.4899 0.4899 0.3508 0.3508 0.1093 0.1093 0.3573 0.3573 0.4118 0.4118
0.3790 0.3790 0.3135 0.3135 0.2069 0.2069 0.2343 0.2343 0.1473 0.1473
0.0032 0.0004 0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2811.44267909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -96.26414602
PAW double counting = 3797707.71209575 -3797069.96758245
entropy T*S EENTRO = -0.00670545
eigenvalues EBANDS = -653.65279564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1189.37115749 eV
energy without entropy = 1189.37786294 energy(sigma->0) = 1189.37339264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8771481E+02 (-0.9775741E+00)
number of electron 135.9999992 magnetization -1.2492770
augmentation part -7.5824917 magnetization 2.2203269
Broyden mixing:
rms(total) = 0.45275E+02 rms(broyden)= 0.45275E+02
rms(prec ) = 0.45303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.1188 1.5199 1.5199 0.9539 0.8613 0.8613 0.4723 0.4723 0.3113 0.4721
0.4721 0.5095 0.5095 0.6262 0.2004 0.2004 0.5334 0.5334 0.4121 0.4121
0.4902 0.4396 0.4396 0.4019 0.4019 0.3785 0.3655 0.2829 0.1123 0.1123
0.2135 0.2135 0.1376 0.1376 0.1746 0.1248 0.0032 0.0054 0.0030 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2812.36434205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -93.05660878
PAW double counting = 3795878.22181063 -3795330.59495581
entropy T*S EENTRO = -0.00927644
eigenvalues EBANDS = -653.53325094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1101.65634699 eV
energy without entropy = 1101.66562343 energy(sigma->0) = 1101.65943914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6221746E+02 (-0.7810551E+01)
number of electron 136.0000037 magnetization -1.1560143
augmentation part -7.7690675 magnetization 1.6265720
Broyden mixing:
rms(total) = 0.37620E+02 rms(broyden)= 0.37620E+02
rms(prec ) = 0.37658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
2.1200 1.5235 1.5235 1.1242 0.8997 0.8997 0.6011 0.6011 0.6602 0.6602
0.3205 0.2302 0.4462 0.4462 0.5997 0.5997 0.4391 0.4391 0.5092 0.4440
0.4440 0.4031 0.4031 0.0846 0.3940 0.3081 0.3081 0.1249 0.1249 0.3028
0.3028 0.2095 0.2095 0.1635 0.1635 0.1241 0.1410 0.0032 0.0054 0.0030
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2794.03557827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -158.35552950
PAW double counting = 3713565.91166221 -3713016.53790022
entropy T*S EENTRO = -0.00148513
eigenvalues EBANDS = -670.53525648
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.43888300 eV
energy without entropy = 1039.44036813 energy(sigma->0) = 1039.43937804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1175051E+03 (-0.5083187E+02)
number of electron 135.9999966 magnetization -1.9278368
augmentation part -7.5972038 magnetization 0.1973443
Broyden mixing:
rms(total) = 0.49139E+02 rms(broyden)= 0.49139E+02
rms(prec ) = 0.49157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4834
2.1270 1.4938 1.4938 1.3514 0.7146 0.7146 0.8700 0.8700 0.7251 0.7251
0.3644 0.8101 0.2682 0.4345 0.4345 0.4362 0.4362 0.3314 0.3314 0.4588
0.4609 0.4609 0.4195 0.4195 0.4248 0.4248 0.0916 0.3318 0.3318 0.3129
0.1067 0.1067 0.2133 0.2133 0.1464 0.1464 0.1637 0.1251 0.0032 0.0055
0.0030 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2797.28220473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.77481372
PAW double counting = 3329478.45889251 -3328826.63331289
entropy T*S EENTRO = -0.02443043
eigenvalues EBANDS = -666.79311753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1156.94398360 eV
energy without entropy = 1156.96841403 energy(sigma->0) = 1156.95212708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9505528E+02 (-0.2864963E+01)
number of electron 135.9999991 magnetization -2.0503731
augmentation part -7.6879315 magnetization 0.6253560
Broyden mixing:
rms(total) = 0.51326E+02 rms(broyden)= 0.51326E+02
rms(prec ) = 0.51346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
2.1462 1.6089 1.6089 1.3580 0.7450 0.7450 0.8705 0.8705 0.8941 0.7030
0.7030 0.3678 0.2170 0.4343 0.4343 0.4446 0.4446 0.4814 0.4814 0.4230
0.4230 0.4552 0.4100 0.4100 0.2912 0.2912 0.0798 0.1543 0.1543 0.3020
0.3020 0.3164 0.2352 0.2352 0.1497 0.1497 0.1759 0.1759 0.1083 0.0032
0.0055 0.0030 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2801.12783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -130.68852148
PAW double counting = 3281026.87083201 -3280477.75817781
entropy T*S EENTRO = 0.00689782
eigenvalues EBANDS = -668.40746054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1061.88870338 eV
energy without entropy = 1061.88180556 energy(sigma->0) = 1061.88640411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2832358E+01 (-0.6906336E+00)
number of electron 135.9999989 magnetization -2.0631829
augmentation part -7.6916277 magnetization 0.5242884
Broyden mixing:
rms(total) = 0.52620E+02 rms(broyden)= 0.52620E+02
rms(prec ) = 0.52640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
2.1391 1.6055 1.6055 1.3735 0.7538 0.7538 0.8730 0.8730 0.8725 0.7203
0.7203 0.3728 0.2115 0.4303 0.4303 0.4360 0.4360 0.2532 0.2532 0.4689
0.4689 0.4619 0.4189 0.4189 0.4087 0.4087 0.0895 0.2871 0.2871 0.3130
0.3130 0.3157 0.2155 0.2155 0.1006 0.1006 0.1441 0.1441 0.1533 0.1390
0.0032 0.0055 0.0030 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2801.89497568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -127.20030837
PAW double counting = 3275612.65890868 -3275063.14818208
entropy T*S EENTRO = 0.01472138
eigenvalues EBANDS = -668.70207251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1064.72106179 eV
energy without entropy = 1064.70634041 energy(sigma->0) = 1064.71615466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9372129E+00 (-0.1700696E+00)
number of electron 135.9999990 magnetization 0.5587415
augmentation part -7.6887143 magnetization 3.2976313
Broyden mixing:
rms(total) = 0.53411E+02 rms(broyden)= 0.53411E+02
rms(prec ) = 0.53430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
2.0669 1.5645 1.4196 1.4196 0.7902 0.6477 0.6477 0.6834 0.6834 0.5538
0.5538 0.3891 0.3891 0.2026 0.2026 0.5800 0.3966 0.3966 0.5002 0.4263
0.4015 0.4015 0.3283 0.3283 0.2616 0.2616 0.0642 0.0642 0.1774 0.1774
0.2197 0.2197 0.2727 0.2226 0.1552 0.0534 0.0074 0.0051 0.0031 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2801.70093504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -126.65400336
PAW double counting = 3272928.19737634 -3272378.54684349
entropy T*S EENTRO = 0.00185287
eigenvalues EBANDS = -668.63214296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1065.65827474 eV
energy without entropy = 1065.65642187 energy(sigma->0) = 1065.65765711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6956782E+01 (-0.6251965E+01)
number of electron 136.0000022 magnetization 0.8374899
augmentation part -7.6546862 magnetization 1.2821103
Broyden mixing:
rms(total) = 0.50704E+02 rms(broyden)= 0.50704E+02
rms(prec ) = 0.50748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4545
2.1826 1.4168 1.4168 1.4075 0.9582 0.7267 0.7267 0.6554 0.6554 0.5548
0.5548 0.3888 0.3888 0.2045 0.2045 0.5641 0.3855 0.3855 0.4925 0.4210
0.4065 0.4065 0.3565 0.3565 0.2591 0.2591 0.0693 0.0693 0.2477 0.2477
0.1647 0.1647 0.2603 0.2603 0.2019 0.1505 0.0463 0.0074 0.0061 0.0031
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2799.31582577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -130.66611426
PAW double counting = 3295586.45871084 -3295037.89566735
entropy T*S EENTRO = -0.00346608
eigenvalues EBANDS = -672.86911530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1058.70149246 eV
energy without entropy = 1058.70495854 energy(sigma->0) = 1058.70264782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1537358E+02 (-0.1151602E+01)
number of electron 135.9999981 magnetization 1.2743363
augmentation part -7.6540662 magnetization 1.8484633
Broyden mixing:
rms(total) = 0.51445E+02 rms(broyden)= 0.51445E+02
rms(prec ) = 0.51486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4601
2.1300 1.4280 1.4280 1.4330 0.9074 0.5792 0.5792 0.7136 0.7136 0.6565
0.6565 0.2516 0.2516 0.5671 0.5671 0.1295 0.3683 0.3683 0.5219 0.5219
0.4213 0.3990 0.3990 0.2875 0.2875 0.3320 0.3320 0.1114 0.1114 0.1586
0.1586 0.2742 0.2742 0.3253 0.0488 0.0060 0.0061 0.0031 0.0000 0.1565
0.2017 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2815.16110800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -114.36398930
PAW double counting = 3223222.06011307 -3222672.98511517
entropy T*S EENTRO = 0.00281377
eigenvalues EBANDS = -658.47061258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1074.07507215 eV
energy without entropy = 1074.07225838 energy(sigma->0) = 1074.07413423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1620281E+02 (-0.1671639E+01)
number of electron 136.0000007 magnetization 0.9116132
augmentation part -7.6399948 magnetization -0.0060888
Broyden mixing:
rms(total) = 0.51767E+02 rms(broyden)= 0.51767E+02
rms(prec ) = 0.51798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
2.1627 1.5555 1.5555 1.3784 0.5885 0.5885 0.7120 0.7120 0.6668 0.6668
0.6774 0.6774 0.5644 0.5644 0.3828 0.3828 0.1605 0.2097 0.2097 0.1823
0.1823 0.3579 0.3579 0.4063 0.4063 0.4332 0.3863 0.3863 0.2566 0.2566
0.2609 0.2609 0.1690 0.1690 0.2670 0.1902 0.1476 0.0244 0.0327 0.0058
0.0054 0.0030 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2795.64747518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -134.09366962
PAW double counting = 3374643.56235484 -3374094.10102068
entropy T*S EENTRO = -0.00038654
eigenvalues EBANDS = -674.84050857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1057.87226462 eV
energy without entropy = 1057.87265116 energy(sigma->0) = 1057.87239347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1635599E+01 (-0.1183757E+01)
number of electron 135.9999990 magnetization 1.0728896
augmentation part -7.6649441 magnetization 0.4593793
Broyden mixing:
rms(total) = 0.51588E+02 rms(broyden)= 0.51588E+02
rms(prec ) = 0.51617E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
2.0923 1.5961 1.5961 1.2543 0.6877 0.6877 0.6628 0.6628 0.7354 0.7354
0.6633 0.6633 0.2648 0.5885 0.5885 0.2274 0.2274 0.3321 0.3321 0.4407
0.4407 0.0930 0.1507 0.1507 0.4238 0.4238 0.3612 0.3612 0.3704 0.3704
0.2599 0.2599 0.2071 0.2071 0.2877 0.2877 0.1272 0.1272 0.1924 0.0494
0.0081 0.0031 0.0027 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2795.51936013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -138.16554876
PAW double counting = 3394478.08176380 -3393928.48854572
entropy T*S EENTRO = -0.00149041
eigenvalues EBANDS = -672.66312312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1056.23666603 eV
energy without entropy = 1056.23815644 energy(sigma->0) = 1056.23716283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8491524E+01 (-0.2830401E+00)
number of electron 135.9999990 magnetization -1.0966625
augmentation part -7.6970856 magnetization -1.7380040
Broyden mixing:
rms(total) = 0.50357E+02 rms(broyden)= 0.50357E+02
rms(prec ) = 0.50384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
2.0059 1.4072 1.3308 1.3308 1.0025 0.5953 0.5953 0.7603 0.7603 0.4472
0.4472 0.5114 0.5114 0.1548 0.2364 0.2364 0.5278 0.5080 0.5080 0.4444
0.4215 0.4215 0.3748 0.3748 0.2706 0.2706 0.0859 0.3329 0.1410 0.1410
0.0431 0.0431 0.0070 0.0032 0.0004 0.1962 0.1962 0.2025 0.2025 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2788.49166726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -147.81291018
PAW double counting = 3451529.37961512 -3450980.25215522
entropy T*S EENTRO = -0.01711900
eigenvalues EBANDS = -678.05359225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1047.74514159 eV
energy without entropy = 1047.76226059 energy(sigma->0) = 1047.75084793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8070828E+03 (-0.5592231E+03)
number of electron 136.0000170 magnetization -1.1090367
augmentation part -8.4843429 magnetization -2.8053572
Broyden mixing:
rms(total) = 0.58767E+02 rms(broyden)= 0.58767E+02
rms(prec ) = 0.58815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
2.0055 1.4063 1.3297 1.3297 1.0084 0.5931 0.5931 0.7579 0.7579 0.4504
0.4504 0.5099 0.5099 0.5277 0.5080 0.5080 0.1568 0.2351 0.2351 0.4434
0.4195 0.4195 0.3765 0.3765 0.2718 0.2718 0.0831 0.3337 0.1419 0.1419
0.1934 0.1934 0.2035 0.2035 0.1708 0.0431 0.0431 0.0071 0.0051 0.0004
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2750.64150070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.00498951
PAW double counting = 3792704.88687170 -3792219.89126204
entropy T*S EENTRO = 0.00023475
eigenvalues EBANDS = -1421.68003298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.66229161 eV
energy without entropy = 240.66205686 energy(sigma->0) = 240.66221336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7912039E+03 (-0.9724821E+02)
number of electron 135.9999968 magnetization -1.0688751
augmentation part -7.7186082 magnetization -4.5208781
Broyden mixing:
rms(total) = 0.39007E+02 rms(broyden)= 0.39007E+02
rms(prec ) = 0.39038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4457
2.0020 1.3283 1.3283 1.3919 0.9478 0.6219 0.6219 0.8394 0.4346 0.4346
0.6091 0.6091 0.1978 0.5845 0.2571 0.2571 0.5078 0.5078 0.4727 0.4727
0.4593 0.4593 0.2738 0.2738 0.3769 0.3769 0.0648 0.2856 0.2856 0.1956
0.1956 0.1817 0.1817 0.2137 0.1864 0.1864 0.0391 0.0391 0.0079 0.0072
0.0032 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2749.87571374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.28798793
PAW double counting = 3795786.10968473 -3795235.61769911
entropy T*S EENTRO = -0.00555633
eigenvalues EBANDS = -696.44953832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1031.86615967 eV
energy without entropy = 1031.87171600 energy(sigma->0) = 1031.86801178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2139494E+02 (-0.1201463E+02)
number of electron 136.0000101 magnetization -2.3893087
augmentation part -7.7335651 magnetization -4.1937229
Broyden mixing:
rms(total) = 0.43852E+02 rms(broyden)= 0.43852E+02
rms(prec ) = 0.43863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
1.9773 1.4095 1.3253 1.3253 0.9961 0.9961 0.5839 0.5839 0.4854 0.4854
0.6280 0.6280 0.1949 0.5177 0.5177 0.5453 0.5453 0.1949 0.1949 0.4370
0.4370 0.4844 0.4844 0.2952 0.2952 0.3805 0.3805 0.3750 0.3750 0.0650
0.2120 0.2120 0.2173 0.1855 0.1855 0.1621 0.1621 0.0377 0.0377 0.0083
0.0072 0.0032 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2729.64797056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.83694168
PAW double counting = 3895945.52641023 -3895394.25590369
entropy T*S EENTRO = -0.00975915
eigenvalues EBANDS = -723.29758814
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1010.47121739 eV
energy without entropy = 1010.48097654 energy(sigma->0) = 1010.47447044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3841963E+01 (-0.5702020E+01)
number of electron 135.9999991 magnetization -2.6678796
augmentation part -7.6976116 magnetization -4.8579886
Broyden mixing:
rms(total) = 0.52555E+02 rms(broyden)= 0.52555E+02
rms(prec ) = 0.52565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4588
1.7997 1.3097 1.3097 1.2973 1.2973 1.0071 1.0071 0.5947 0.5947 0.4725
0.4725 0.6456 0.5308 0.5308 0.5514 0.5514 0.1486 0.5204 0.1802 0.1802
0.4599 0.4599 0.4134 0.4134 0.2778 0.2778 0.3554 0.3554 0.3545 0.3545
0.0620 0.2355 0.2355 0.1542 0.1542 0.2057 0.1580 0.1580 0.0399 0.0399
0.0082 0.0072 0.0032 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2720.48795789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.31085285
PAW double counting = 3810716.42212714 -3810164.81091748
entropy T*S EENTRO = -0.04029872
eigenvalues EBANDS = -737.13581614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.62925444 eV
energy without entropy = 1006.66955316 energy(sigma->0) = 1006.64268734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1736480E+03 (-0.9800085E+02)
number of electron 135.9996006 magnetization -3.2039793
augmentation part -8.1509891 magnetization -6.0253651
Broyden mixing:
rms(total) = 0.57342E+02 rms(broyden)= 0.57342E+02
rms(prec ) = 0.57376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
1.7980 1.2180 1.2180 1.3812 1.1040 1.1040 1.1073 0.5123 0.5123 0.3700
0.3700 0.6383 0.6383 0.4593 0.4593 0.1262 0.1262 0.5396 0.4654 0.4654
0.3208 0.3208 0.4446 0.2738 0.2738 0.3193 0.3193 0.1611 0.1611 0.2810
0.2166 0.1498 0.1498 0.0884 0.0224 0.0071 0.0031 0.0009 0.0370 0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2722.20373010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -199.00248394
PAW double counting = 3773693.50203151 -3773161.59261729
entropy T*S EENTRO = -0.04554210
eigenvalues EBANDS = -890.66939130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 832.98123715 eV
energy without entropy = 833.02677925 energy(sigma->0) = 832.99641785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2361609E+03 (-0.9174589E+02)
number of electron 135.9998836 magnetization -2.7446091
augmentation part -7.4547923 magnetization -4.6576801
Broyden mixing:
rms(total) = 0.49348E+02 rms(broyden)= 0.49348E+02
rms(prec ) = 0.49377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
1.8462 1.3886 1.2065 1.2065 1.1016 1.0602 1.0602 0.5431 0.5431 0.3672
0.3672 0.5948 0.5948 0.6011 0.6011 0.1305 0.1305 0.5118 0.5118 0.3146
0.3146 0.4154 0.4154 0.3977 0.3977 0.2740 0.2740 0.1582 0.1582 0.2956
0.2814 0.2169 0.1494 0.1494 0.0455 0.0455 0.0483 0.0190 0.0071 0.0032
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2785.00813724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.20004887
PAW double counting = 3291940.77670082 -3291386.34265586
entropy T*S EENTRO = 0.01357715
eigenvalues EBANDS = -664.09027385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1069.14213253 eV
energy without entropy = 1069.12855538 energy(sigma->0) = 1069.13760681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1296224E+02 (-0.9134573E+01)
number of electron 135.9999898 magnetization -3.1651088
augmentation part -7.5948240 magnetization -2.4477804
Broyden mixing:
rms(total) = 0.47180E+02 rms(broyden)= 0.47180E+02
rms(prec ) = 0.47204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4604
1.8428 1.3879 1.2277 1.2277 1.1178 1.0395 1.0395 0.5485 0.5485 0.3940
0.3940 0.6364 0.6364 0.6315 0.6315 0.1358 0.1358 0.5150 0.5150 0.3159
0.3159 0.4079 0.4079 0.4142 0.4142 0.3646 0.2744 0.2744 0.1587 0.1587
0.2906 0.2201 0.2201 0.1547 0.1547 0.0525 0.0525 0.0485 0.0191 0.0071
0.0032 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2787.13781947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.34003286
PAW double counting = 3313710.11820458 -3313159.41934433
entropy T*S EENTRO = -0.04329408
eigenvalues EBANDS = -670.99078830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1056.17989592 eV
energy without entropy = 1056.22319000 energy(sigma->0) = 1056.19432728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6501009E+00 (-0.2871164E+01)
number of electron 135.9999998 magnetization -3.2543421
augmentation part -7.6606201 magnetization -0.2998131
Broyden mixing:
rms(total) = 0.47166E+02 rms(broyden)= 0.47166E+02
rms(prec ) = 0.47188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4644
1.8706 1.2430 1.2430 1.3182 1.1173 1.0506 1.0506 0.8780 0.8780 0.5469
0.5469 0.3996 0.3996 0.5332 0.5332 0.5239 0.5239 0.1307 0.1307 0.4361
0.4361 0.3151 0.3151 0.3680 0.3680 0.4151 0.2708 0.2708 0.3269 0.2801
0.2801 0.1500 0.1500 0.2077 0.1425 0.1425 0.0492 0.0492 0.0497 0.0171
0.0071 0.0032 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2790.61626910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -146.17866165
PAW double counting = 3241653.09767483 -3241103.06962887
entropy T*S EENTRO = -0.00282705
eigenvalues EBANDS = -670.69346351
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1055.52979503 eV
energy without entropy = 1055.53262208 energy(sigma->0) = 1055.53073738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1697303E+02 (-0.1517157E+02)
number of electron 136.0000189 magnetization -3.5414413
augmentation part -7.5703358 magnetization 0.9413135
Broyden mixing:
rms(total) = 0.50848E+02 rms(broyden)= 0.50848E+02
rms(prec ) = 0.50865E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
1.8837 1.2775 1.2775 1.3347 1.0948 1.0513 1.0513 0.9150 0.9150 0.5531
0.5531 0.4075 0.4075 0.5314 0.5314 0.5338 0.5338 0.1268 0.1268 0.4514
0.4514 0.3679 0.3679 0.2965 0.2965 0.3925 0.3925 0.3037 0.3037 0.3262
0.3262 0.1478 0.1478 0.2535 0.1906 0.1461 0.1461 0.0558 0.0558 0.0489
0.0212 0.0071 0.0003 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2797.24213680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -133.77949211
PAW double counting = 3096409.14549916 -3095854.56270861
entropy T*S EENTRO = -0.00066585
eigenvalues EBANDS = -664.05064330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1072.50282288 eV
energy without entropy = 1072.50348873 energy(sigma->0) = 1072.50304483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6061732E+00 (-0.1365601E+01)
number of electron 135.9999883 magnetization -3.9639641
augmentation part -7.6660953 magnetization 1.1808917
Broyden mixing:
rms(total) = 0.53697E+02 rms(broyden)= 0.53697E+02
rms(prec ) = 0.53712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4556
1.5964 1.4096 1.3022 1.3022 1.0618 1.0618 0.9260 0.9260 0.5152 0.5152
0.6765 0.5345 0.5345 0.2676 0.2676 0.4567 0.4567 0.4136 0.4136 0.3992
0.3747 0.3747 0.2909 0.2909 0.2001 0.2001 0.2765 0.2765 0.2313 0.1875
0.0856 0.0856 0.1300 0.0320 0.0537 0.0438 0.0438 0.0071 0.0030 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2803.03043344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.84681634
PAW double counting = 3048441.74353797 -3047891.72668329
entropy T*S EENTRO = -0.01325059
eigenvalues EBANDS = -661.01032857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1073.10899612 eV
energy without entropy = 1073.12224670 energy(sigma->0) = 1073.11341298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4732089E+01 (-0.1485293E+01)
number of electron 136.0000112 magnetization -3.9685841
augmentation part -7.6724208 magnetization 1.4430392
Broyden mixing:
rms(total) = 0.60962E+02 rms(broyden)= 0.60962E+02
rms(prec ) = 0.60979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4675
1.6458 1.5006 1.5006 1.3468 1.0115 1.0115 0.9507 0.9507 0.7939 0.3951
0.3951 0.2929 0.2929 0.5485 0.5395 0.5395 0.4544 0.4544 0.4303 0.4303
0.2921 0.2921 0.3584 0.3670 0.3670 0.3555 0.3555 0.2096 0.2096 0.2313
0.1648 0.0619 0.0619 0.0375 0.1068 0.1068 0.0537 0.0406 0.0071 0.0001
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2797.35200033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -120.01220696
PAW double counting = 2867386.15327251 -2866836.35080969
entropy T*S EENTRO = -0.00382120
eigenvalues EBANDS = -667.58631992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1077.84108479 eV
energy without entropy = 1077.84490599 energy(sigma->0) = 1077.84235852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4574828E+01 (-0.1236499E+01)
number of electron 135.9999957 magnetization -4.2320704
augmentation part -7.6285445 magnetization 0.8444527
Broyden mixing:
rms(total) = 0.67007E+02 rms(broyden)= 0.67007E+02
rms(prec ) = 0.67023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
1.6526 1.6526 1.6904 1.3251 0.9864 0.9864 0.9443 0.9443 0.7625 0.4328
0.4328 0.6079 0.5655 0.5655 0.3337 0.3337 0.4566 0.4566 0.4219 0.4219
0.3802 0.3802 0.3599 0.3441 0.3441 0.2926 0.2926 0.2160 0.2160 0.2757
0.2314 0.1210 0.1210 0.0483 0.0483 0.1234 0.0529 0.0319 0.0319 0.0078
0.0002 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2793.46880476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -121.32851388
PAW double counting = 2880892.85326088 -2880339.97364344
entropy T*S EENTRO = 0.02494352
eigenvalues EBANDS = -668.68429990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1082.41591280 eV
energy without entropy = 1082.39096928 energy(sigma->0) = 1082.40759829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1260090E+01 (-0.5007582E+00)
number of electron 135.9999973 magnetization -4.8334315
augmentation part -7.6553980 magnetization 0.3304721
Broyden mixing:
rms(total) = 0.67155E+02 rms(broyden)= 0.67155E+02
rms(prec ) = 0.67171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4800
1.7139 1.6100 1.6100 1.3232 0.9294 0.9294 0.9685 0.9685 0.9042 0.4456
0.3656 0.3656 0.3870 0.3870 0.5069 0.5069 0.5627 0.5627 0.5382 0.5382
0.4125 0.4125 0.3766 0.3766 0.3481 0.3296 0.3296 0.2864 0.2864 0.2008
0.2008 0.2624 0.2306 0.1230 0.0800 0.0800 0.0317 0.0473 0.0473 0.0456
0.0073 0.0002 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2796.44929130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -118.60804623
PAW double counting = 2853280.42011599 -2852730.06687974
entropy T*S EENTRO = -0.00701191
eigenvalues EBANDS = -667.12603405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1081.15582313 eV
energy without entropy = 1081.16283504 energy(sigma->0) = 1081.15816044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1286511E+02 (-0.1093424E+01)
number of electron 135.9999945 magnetization -5.1469633
augmentation part -7.5968825 magnetization 1.2334763
Broyden mixing:
rms(total) = 0.66496E+02 rms(broyden)= 0.66496E+02
rms(prec ) = 0.66510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.5796 1.5796 1.5187 1.5187 0.9291 0.9291 0.9868 0.9868 0.9281 0.5296
0.5296 0.6522 0.6522 0.4792 0.4792 0.5730 0.4748 0.4748 0.3053 0.3053
0.1289 0.4514 0.4514 0.4197 0.4197 0.3289 0.3289 0.3254 0.3254 0.2622
0.2622 0.1857 0.1857 0.2299 0.1710 0.1710 0.1234 0.0343 0.0602 0.0602
0.0066 0.0039 0.0039 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2803.78876292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -109.26290828
PAW double counting = 2770980.48353978 -2770426.92221948
entropy T*S EENTRO = -0.01269153
eigenvalues EBANDS = -659.46899370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1094.02093424 eV
energy without entropy = 1094.03362578 energy(sigma->0) = 1094.02516476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6619635E+01 (-0.1387166E+01)
number of electron 135.9999912 magnetization -4.1934672
augmentation part -7.5593458 magnetization 1.4761436
Broyden mixing:
rms(total) = 0.67361E+02 rms(broyden)= 0.67361E+02
rms(prec ) = 0.67374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
1.5541 1.5541 1.4238 1.4238 1.0395 0.7038 0.7038 0.7785 0.7785 0.7594
0.6424 0.6424 0.5208 0.5208 0.5202 0.3552 0.3552 0.4542 0.4542 0.3666
0.3666 0.2288 0.2288 0.3176 0.2829 0.2829 0.2071 0.2071 0.2219 0.2219
0.1560 0.0914 0.0914 0.0728 0.0304 0.0407 0.0071 0.0081 0.0043 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2807.88542742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -107.36642855
PAW double counting = 2738609.72621326 -2738051.16806187
entropy T*S EENTRO = -0.03249216
eigenvalues EBANDS = -655.62620438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1100.64056927 eV
energy without entropy = 1100.67306142 energy(sigma->0) = 1100.65139999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1078463E+04 (-0.8532355E+03)
number of electron 135.9998048 magnetization -4.2001159
augmentation part -8.9034038 magnetization -0.0668379
Broyden mixing:
rms(total) = 0.35157E+03 rms(broyden)= 0.35157E+03
rms(prec ) = 0.35159E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
1.5843 1.5843 1.4032 1.4032 1.0475 0.7057 0.7057 0.7799 0.7799 0.7631
0.6411 0.6411 0.5173 0.5173 0.5287 0.3380 0.3380 0.4496 0.4496 0.3795
0.3795 0.2456 0.2456 0.3181 0.2830 0.2830 0.1919 0.1919 0.2297 0.2297
0.1467 0.0967 0.0817 0.0817 0.0298 0.0439 0.0130 0.0122 0.0059 0.0032
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2788.11409156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -137.00757634
PAW double counting = 2753830.98402864 -2753409.73205721
entropy T*S EENTRO = 0.03072692
eigenvalues EBANDS = -1586.97664233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.17735850 eV
energy without entropy = 22.14663158 energy(sigma->0) = 22.16711619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1050351E+04 (-0.1216572E+03)
number of electron 135.9998870 magnetization -2.2787659
augmentation part -7.5628011 magnetization -1.1121130
Broyden mixing:
rms(total) = 0.73672E+02 rms(broyden)= 0.73672E+02
rms(prec ) = 0.73691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
1.6377 1.6377 1.2898 1.2898 1.0689 0.7330 0.7330 0.8246 0.8246 0.7627
0.6091 0.6091 0.3606 0.3606 0.5226 0.5226 0.5237 0.5237 0.4610 0.4610
0.2218 0.2218 0.2490 0.2490 0.3106 0.3106 0.3029 0.3029 0.2351 0.2351
0.1490 0.1490 0.1428 0.0707 0.0707 0.0293 0.0415 0.0415 0.0129 0.0061
0.0032 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2788.43898369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.52081347
PAW double counting = 2790017.62683364 -2789469.74122645
entropy T*S EENTRO = 0.01465810
eigenvalues EBANDS = -663.40518449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1072.52825402 eV
energy without entropy = 1072.51359592 energy(sigma->0) = 1072.52336798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3657077E+02 (-0.1489093E+02)
number of electron 136.0000083 magnetization -1.3098926
augmentation part -7.6892890 magnetization 0.7584959
Broyden mixing:
rms(total) = 0.68024E+02 rms(broyden)= 0.68024E+02
rms(prec ) = 0.68037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4659
1.6018 1.6018 1.3253 1.3253 1.0608 0.7362 0.7362 0.8424 0.8424 0.6125
0.6125 0.7526 0.6290 0.6290 0.5175 0.5175 0.5268 0.5268 0.3681 0.3681
0.4539 0.3632 0.3632 0.2178 0.2178 0.2496 0.2496 0.3080 0.3014 0.2296
0.2296 0.1896 0.0752 0.0752 0.1179 0.1179 0.0293 0.0448 0.0448 0.0139
0.0059 0.0031 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2771.09158619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -176.33004611
PAW double counting = 3051195.21797728 -3050643.02095008
entropy T*S EENTRO = 0.01746070
eigenvalues EBANDS = -681.82834389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.95748209 eV
energy without entropy = 1035.94002139 energy(sigma->0) = 1035.95166185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1255231E+02 (-0.6313677E+01)
number of electron 136.0000032 magnetization -0.8035485
augmentation part -7.7841732 magnetization 1.5618530
Broyden mixing:
rms(total) = 0.67407E+02 rms(broyden)= 0.67407E+02
rms(prec ) = 0.67420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
1.5640 1.5640 1.2831 1.2831 1.1706 1.1706 0.7250 0.7250 0.8877 0.8877
0.6460 0.6460 0.6737 0.6737 0.5265 0.5265 0.5232 0.5232 0.4352 0.4352
0.4238 0.3210 0.3210 0.2352 0.2352 0.3822 0.2459 0.2459 0.3139 0.2402
0.2402 0.2091 0.2091 0.1391 0.0751 0.0751 0.0302 0.0626 0.0626 0.0459
0.0130 0.0058 0.0031 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2761.11737855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -179.57192127
PAW double counting = 3162771.70254303 -3162221.82721650
entropy T*S EENTRO = 0.00665079
eigenvalues EBANDS = -698.78047510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1023.40517277 eV
energy without entropy = 1023.39852199 energy(sigma->0) = 1023.40295584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2135967E+00 (-0.1861140E+01)
number of electron 135.9999641 magnetization 6.5274477
augmentation part -7.8028267 magnetization 9.2453485
Broyden mixing:
rms(total) = 0.67447E+02 rms(broyden)= 0.67447E+02
rms(prec ) = 0.67459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
1.9758 1.3286 1.0575 1.0575 1.0099 0.7229 0.7229 0.7293 0.7293 0.7901
0.7744 0.4495 0.4495 0.5219 0.5219 0.5012 0.3566 0.3566 0.2436 0.2436
0.4338 0.4010 0.4010 0.3467 0.3467 0.2798 0.2798 0.2669 0.1480 0.1480
0.1463 0.1463 0.0640 0.0640 0.0310 0.0310 0.0187 0.0090 0.0029 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90518268
-Hartree energ DENC = -2758.92983839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -179.44949731
PAW double counting = 3241958.36823481 -3241408.10695560
entropy T*S EENTRO = -0.00002608
eigenvalues EBANDS = -701.68331170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1023.19157611 eV
energy without entropy = 1023.19160219 energy(sigma->0) = 1023.19158480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------