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 02:08:58
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 0.779 0.737 0.741-
2 0.153 0.161 0.661- 25 1.36 31 2.23
3 0.060 0.955 0.247-
4 0.895 0.362 0.562-
5 0.763 0.315 0.010- 6 2.11
6 0.875 0.396 0.912- 14 1.77 13 1.91 5 2.11
7 0.941 0.959 0.712- 29 2.53
8 0.028 0.572 0.267- 20 1.35 28 1.43
9 0.112 0.116 0.315- 25 2.57
10 0.688 0.254 0.580- 23 0.48 31 2.59
11 0.773 0.089 0.978- 26 0.90 29 1.59
12 0.580 0.500 0.057- 24 1.31
13 0.042 0.339 0.831- 14 0.27 6 1.91
14 0.048 0.353 0.838- 13 0.27 6 1.77
15 0.586 0.620 0.288- 16 1.78 20 2.17
16 0.552 0.655 0.139- 33 1.78 15 1.78 27 1.93
17 0.481 0.796 0.278- 33 1.84
18 0.550 0.975 0.338- 32 1.76 21 2.15
19 0.179 0.283 0.257-
20 0.858 0.591 0.274- 8 1.35 15 2.17 28 2.46
21 0.650 0.071 0.276- 32 0.58 18 2.15
22 0.561 0.816 0.607-
23 0.707 0.240 0.545- 10 0.48 31 2.65
24 0.496 0.537 0.978- 12 1.31
25 0.151 0.162 0.535- 2 1.36 9 2.57
26 0.884 0.095 0.954- 11 0.90 29 1.64
27 0.649 0.710 0.008- 16 1.93 33 2.21
28 0.091 0.513 0.204- 8 1.43 20 2.46
29 0.794 0.037 0.867- 11 1.59 26 1.64 7 2.53
30 0.251 0.875 0.845-
31 0.887 0.187 0.730- 2 2.23 10 2.59 23 2.65
32 0.594 0.061 0.308- 21 0.58 18 1.76
33 0.625 0.732 0.207- 16 1.78 17 1.84 27 2.21
34 0.122 0.752 0.547-
35 0.751 0.832 0.719-
-----------------------------------------------------------------------------
| |
| 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)
0.779409710 0.736639780 0.740693020
0.152758750 0.160791710 0.660550620
0.059918020 0.955373520 0.247452370
0.894715320 0.362474630 0.562002540
0.762973400 0.314798460 0.010238490
0.875059540 0.396313480 0.912071910
0.941415350 0.959197060 0.712215980
0.028258880 0.572436800 0.266613320
0.111672160 0.115951210 0.314949690
0.688216590 0.253692880 0.579564900
0.773017850 0.089008060 0.977801270
0.579533910 0.499577330 0.057249360
0.041854340 0.339336640 0.831333890
0.048284190 0.352587470 0.837955610
0.586365390 0.620059940 0.288318420
0.552375140 0.655099250 0.138908560
0.481404050 0.796077400 0.278175640
0.549750440 0.975244900 0.338488700
0.178530690 0.282860890 0.257452620
0.858203970 0.590785900 0.273508010
0.649910090 0.071414370 0.275896500
0.560872340 0.816228500 0.606996590
0.707406580 0.240074260 0.545273480
0.495954700 0.537376780 0.977725790
0.151013440 0.161780180 0.535112950
0.884307250 0.095497310 0.954046030
0.648761430 0.709908570 0.007891560
0.091152550 0.513303790 0.204052530
0.794451250 0.036880820 0.866946230
0.251384990 0.875193750 0.844681330
0.887441050 0.186829630 0.729795050
0.594024550 0.061398380 0.307826610
0.625461840 0.732173290 0.206849080
0.122037970 0.752087140 0.547036800
0.750734950 0.832223600 0.718815610
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)
0.77940971 0.73663978 0.74069302
0.15275875 0.16079171 0.66055062
0.05991802 0.95537352 0.24745237
0.89471532 0.36247463 0.56200254
0.76297340 0.31479846 0.01023849
0.87505954 0.39631348 0.91207191
0.94141535 0.95919706 0.71221598
0.02825888 0.57243680 0.26661332
0.11167216 0.11595121 0.31494969
0.68821659 0.25369288 0.57956490
0.77301785 0.08900806 0.97780127
0.57953391 0.49957733 0.05724936
0.04185434 0.33933664 0.83133389
0.04828419 0.35258747 0.83795561
0.58636539 0.62005994 0.28831842
0.55237514 0.65509925 0.13890856
0.48140405 0.79607740 0.27817564
0.54975044 0.97524490 0.33848870
0.17853069 0.28286089 0.25745262
0.85820397 0.59078590 0.27350801
0.64991009 0.07141437 0.27589650
0.56087234 0.81622850 0.60699659
0.70740658 0.24007426 0.54527348
0.49595470 0.53737678 0.97772579
0.15101344 0.16178018 0.53511295
0.88430725 0.09549731 0.95404603
0.64876143 0.70990857 0.00789156
0.09115255 0.51330379 0.20405253
0.79445125 0.03688082 0.86694623
0.25138499 0.87519375 0.84468133
0.88744105 0.18682963 0.72979505
0.59402455 0.06139838 0.30782661
0.62546184 0.73217329 0.20684908
0.12203797 0.75208714 0.54703680
0.75073495 0.83222360 0.71881561
position of ions in cartesian coordinates (Angst):
5.97269455 14.48462166 8.02708284
1.17060558 3.16166347 7.15855881
0.45915778 18.78560506 2.68170567
6.85629297 7.12737490 6.09056765
5.84674146 6.18991360 0.11095718
6.70566876 7.79275159 9.88436043
7.21415997 18.86078771 7.71846975
0.21655062 11.25588204 2.88935787
0.85575493 2.27996024 3.41319168
5.27387255 4.98838847 6.28089551
5.92371309 1.75017438 10.59668659
4.44102631 9.82323900 0.62042620
0.32073399 6.67241029 9.00938151
0.37000658 6.93296268 9.08114281
4.49337662 12.19230061 3.12458168
4.23290594 12.88128206 1.50538818
3.68904738 15.65334952 3.01466174
4.21279260 19.17633799 3.66829005
1.36809853 5.56192197 2.79008098
6.57650284 11.61668223 2.96407742
4.98032601 1.40422790 2.98996210
4.29802083 16.04958262 6.57817986
5.42092736 4.72060418 5.90927047
3.80055046 10.56649336 10.59586859
1.15723109 3.18109986 5.79915817
6.77653489 1.87777316 10.33924488
4.97152371 13.95900320 0.08552289
0.69851111 10.09314375 2.21137032
6.08795937 0.72519125 9.39532170
1.92638832 17.20902223 9.15403119
6.80054951 3.67364970 7.90897870
4.55206953 1.20728249 3.33599701
4.79297663 14.39679662 2.24167726
0.93518917 14.78836464 5.92838003
5.75295700 16.36409587 7.78999166
--------------------------------------------------------------------------------------------------------
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 1050 (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 : 1408
total energy-change (2. order) : 0.1958520E+04 (-0.3879128E+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 = 213.40637732
-Hartree energ DENC = -2094.90219086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.63852742
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01001747
eigenvalues EBANDS = -204.61163385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1958.52043296 eV
energy without entropy = 1958.51041549 energy(sigma->0) = 1958.51709380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7091874E+03 (-0.6812269E+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 = 213.40637732
-Hartree energ DENC = -2094.90219086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.63852742
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00603503
eigenvalues EBANDS = -913.79502233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1249.33306204 eV
energy without entropy = 1249.32702701 energy(sigma->0) = 1249.33105036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1977731E+03 (-0.1882364E+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 = 213.40637732
-Hartree energ DENC = -2094.90219086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.63852742
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01876012
eigenvalues EBANDS = -1111.58080317
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1051.56000629 eV
energy without entropy = 1051.54124617 energy(sigma->0) = 1051.55375291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2754326E+02 (-0.2714869E+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 = 213.40637732
-Hartree energ DENC = -2094.90219086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.63852742
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00069214
eigenvalues EBANDS = -1139.10460847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.01674872 eV
energy without entropy = 1024.01744086 energy(sigma->0) = 1024.01697943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1227441E+01 (-0.1215821E+01)
number of electron 135.9999966 magnetization 0.0950555
augmentation part -8.5829225 magnetization 0.0698252
Broyden mixing:
rms(total) = 0.15926E+03 rms(broyden)= 0.15926E+03
rms(prec ) = 0.15932E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2094.90219086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.63852742
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00604959
eigenvalues EBANDS = -1140.32669181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.78930794 eV
energy without entropy = 1022.79535753 energy(sigma->0) = 1022.79132447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.3900364E+02 (-0.1633449E+03)
number of electron 135.9999978 magnetization 0.0708460
augmentation part -7.6280071 magnetization 0.1649849
Broyden mixing:
rms(total) = 0.45429E+02 rms(broyden)= 0.45429E+02
rms(prec ) = 0.45711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.88100285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.91451415
PAW double counting = 2542586.55911843 -2542033.00145118
entropy T*S EENTRO = 0.00826763
eigenvalues EBANDS = -764.47163178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1061.79295111 eV
energy without entropy = 1061.78468349 energy(sigma->0) = 1061.79019524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3475065E+02 (-0.1007276E+03)
number of electron 135.9999980 magnetization 0.0715433
augmentation part -7.7128656 magnetization -0.0339256
Broyden mixing:
rms(total) = 0.25213E+02 rms(broyden)= 0.25213E+02
rms(prec ) = 0.25763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
1.2369 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2317.23276564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.80847801
PAW double counting = 2004573.36128771 -2004020.97543706
entropy T*S EENTRO = 0.00181803
eigenvalues EBANDS = -848.29698850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1096.54360154 eV
energy without entropy = 1096.54178351 energy(sigma->0) = 1096.54299553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.3015903E+02 (-0.9365830E+02)
number of electron 135.9999974 magnetization 0.0620905
augmentation part -7.4653587 magnetization 0.2521162
Broyden mixing:
rms(total) = 0.21113E+02 rms(broyden)= 0.21113E+02
rms(prec ) = 0.21529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.3112 0.6126 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2355.28788378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.02441981
PAW double counting = 2511218.74248327 -2510667.33777462
entropy T*S EENTRO = -0.00516505
eigenvalues EBANDS = -780.87876935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1126.70263568 eV
energy without entropy = 1126.70780073 energy(sigma->0) = 1126.70435736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5855141E+01 (-0.2384579E+02)
number of electron 135.9999969 magnetization 0.0574290
augmentation part -7.7517352 magnetization 0.3132990
Broyden mixing:
rms(total) = 0.23510E+02 rms(broyden)= 0.23510E+02
rms(prec ) = 0.23756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.3035 0.5847 0.2942 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2343.10281086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.96013419
PAW double counting = 2593235.79586703 -2592684.57475221
entropy T*S EENTRO = -0.02128121
eigenvalues EBANDS = -787.07327731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1132.55777627 eV
energy without entropy = 1132.57905748 energy(sigma->0) = 1132.56487000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2859098E+00 (-0.2282475E+01)
number of electron 135.9999971 magnetization 0.0369653
augmentation part -7.7861379 magnetization 0.0587822
Broyden mixing:
rms(total) = 0.29493E+02 rms(broyden)= 0.29493E+02
rms(prec ) = 0.29696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
1.2628 0.6349 0.3893 0.3893 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2350.83777246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.41544407
PAW double counting = 2631492.81863941 -2630941.91754070
entropy T*S EENTRO = -0.01257573
eigenvalues EBANDS = -779.85760504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1132.27186643 eV
energy without entropy = 1132.28444216 energy(sigma->0) = 1132.27605834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1039398E+02 (-0.7120961E+00)
number of electron 135.9999971 magnetization 0.1040161
augmentation part -7.7816462 magnetization 0.2753429
Broyden mixing:
rms(total) = 0.33358E+02 rms(broyden)= 0.33358E+02
rms(prec ) = 0.33594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.2375 0.6576 0.6576 0.6556 0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2346.67474078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.77407282
PAW double counting = 2472735.64766311 -2472184.40924831
entropy T*S EENTRO = 0.04523115
eigenvalues EBANDS = -794.45111397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1121.87788339 eV
energy without entropy = 1121.83265224 energy(sigma->0) = 1121.86280634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5488936E+01 (-0.6724162E+00)
number of electron 135.9999973 magnetization 0.4596875
augmentation part -7.7551953 magnetization 0.3658067
Broyden mixing:
rms(total) = 0.26050E+02 rms(broyden)= 0.26050E+02
rms(prec ) = 0.26381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.4243 1.4243 0.9487 0.9487 0.4977 0.4977 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2366.10564321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.85732921
PAW double counting = 2745821.84944525 -2745271.28658083
entropy T*S EENTRO = 0.02217220
eigenvalues EBANDS = -769.74940978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1127.36681943 eV
energy without entropy = 1127.34464723 energy(sigma->0) = 1127.35942870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1023048E+02 (-0.5212991E+02)
number of electron 135.9999978 magnetization 0.5926268
augmentation part -7.9052215 magnetization 0.6270342
Broyden mixing:
rms(total) = 0.12413E+02 rms(broyden)= 0.12412E+02
rms(prec ) = 0.12898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
1.4518 1.4518 1.1216 0.8503 0.6322 0.4155 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2403.39619821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.65882613
PAW double counting = 4049817.75014194 -4049270.09711886
entropy T*S EENTRO = -0.05587974
eigenvalues EBANDS = -743.89994531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1117.13633870 eV
energy without entropy = 1117.19221843 energy(sigma->0) = 1117.15496527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1760149E+02 (-0.1961085E+02)
number of electron 135.9999987 magnetization 0.3346043
augmentation part -8.0075154 magnetization 0.7228599
Broyden mixing:
rms(total) = 0.16063E+02 rms(broyden)= 0.16063E+02
rms(prec ) = 0.16592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
1.6606 1.2674 1.2674 0.5859 0.5859 0.5603 0.4504 0.4504 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2444.97382674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.51483048
PAW double counting = 5211135.76590194 -5210589.94247619
entropy T*S EENTRO = -0.00629011
eigenvalues EBANDS = -721.28779304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1099.53485038 eV
energy without entropy = 1099.54114050 energy(sigma->0) = 1099.53694709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4776253E+02 (-0.8210560E+01)
number of electron 135.9999978 magnetization 0.3236449
augmentation part -7.8642110 magnetization 0.3979246
Broyden mixing:
rms(total) = 0.12672E+02 rms(broyden)= 0.12672E+02
rms(prec ) = 0.12851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
1.6643 1.2656 1.2656 0.5854 0.5854 0.5659 0.4500 0.4500 0.3562 0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.83675038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.48058644
PAW double counting = 4552881.98636574 -4552334.51437106
entropy T*S EENTRO = -0.04437391
eigenvalues EBANDS = -720.30706950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1147.29737947 eV
energy without entropy = 1147.34175338 energy(sigma->0) = 1147.31217077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4404294E+00 (-0.1731183E+01)
number of electron 135.9999974 magnetization 0.3876587
augmentation part -7.8392141 magnetization 0.4314816
Broyden mixing:
rms(total) = 0.92475E+01 rms(broyden)= 0.92475E+01
rms(prec ) = 0.94426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.8043 1.2168 1.2168 0.6822 0.6822 0.6007 0.4120 0.4120 0.3069 0.2853
0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.18482233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.57685012
PAW double counting = 4526813.92617024 -4526266.38433849
entropy T*S EENTRO = -0.00541377
eigenvalues EBANDS = -720.53110162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1147.73780892 eV
energy without entropy = 1147.74322269 energy(sigma->0) = 1147.73961351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3792528E+00 (-0.1268230E+01)
number of electron 135.9999978 magnetization 0.4205783
augmentation part -7.8330874 magnetization 0.5596212
Broyden mixing:
rms(total) = 0.89893E+01 rms(broyden)= 0.89892E+01
rms(prec ) = 0.91123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.6908 1.0970 1.0970 0.7633 0.7633 0.5627 0.5627 0.6303 0.4457 0.4457
0.2926 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2433.53657894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.63338614
PAW double counting = 5011034.10062554 -5010487.62676803
entropy T*S EENTRO = 0.01124529
eigenvalues EBANDS = -684.45074659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1147.35855614 eV
energy without entropy = 1147.34731086 energy(sigma->0) = 1147.35480772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5015953E+01 (-0.1494850E+01)
number of electron 135.9999982 magnetization 0.4060119
augmentation part -7.9321638 magnetization 0.6231862
Broyden mixing:
rms(total) = 0.12386E+02 rms(broyden)= 0.12386E+02
rms(prec ) = 0.12585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
0.9436 0.9436 1.3404 1.2019 1.2019 0.5889 0.5889 0.6175 0.4879 0.4879
0.3862 0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2435.08527020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77958983
PAW double counting = 5300925.20633485 -5300379.31127571
entropy T*S EENTRO = -0.02988274
eigenvalues EBANDS = -688.15187854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1142.34260284 eV
energy without entropy = 1142.37248558 energy(sigma->0) = 1142.35256375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7766911E+01 (-0.1830945E+01)
number of electron 135.9999986 magnetization 0.3678451
augmentation part -7.9356662 magnetization 0.5285631
Broyden mixing:
rms(total) = 0.17947E+02 rms(broyden)= 0.17947E+02
rms(prec ) = 0.18181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
1.5852 0.9895 0.9895 1.0435 1.0435 0.7183 0.5598 0.5598 0.4812 0.4812
0.3597 0.2694 0.2694 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2450.95391032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.54681217
PAW double counting = 5552058.29952670 -5551513.06231638
entropy T*S EENTRO = -0.00542848
eigenvalues EBANDS = -680.64953208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1134.57569229 eV
energy without entropy = 1134.58112076 energy(sigma->0) = 1134.57750178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4841749E+01 (-0.5107100E+00)
number of electron 135.9999985 magnetization 0.3040376
augmentation part -7.9373153 magnetization 0.6843687
Broyden mixing:
rms(total) = 0.16444E+02 rms(broyden)= 0.16444E+02
rms(prec ) = 0.16637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.4063 1.0206 1.0206 1.0226 1.0226 0.8000 0.5361 0.5361 0.5027 0.5027
0.3686 0.2919 0.2919 0.2314 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2446.88483533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.89405559
PAW double counting = 5392431.81677897 -5391886.36586896
entropy T*S EENTRO = -0.00836845
eigenvalues EBANDS = -679.74037444
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1139.41744122 eV
energy without entropy = 1139.42580966 energy(sigma->0) = 1139.42023070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3319216E+01 (-0.1731796E+00)
number of electron 135.9999985 magnetization 0.3065278
augmentation part -7.9610938 magnetization 0.4821718
Broyden mixing:
rms(total) = 0.14511E+02 rms(broyden)= 0.14511E+02
rms(prec ) = 0.14726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
1.3991 1.0238 1.0238 1.0282 1.0282 0.7915 0.5373 0.5373 0.5039 0.5039
0.3697 0.2889 0.2889 0.2293 0.2293 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.43019178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.57651389
PAW double counting = 5181419.40504740 -5180873.54872303
entropy T*S EENTRO = -0.00945735
eigenvalues EBANDS = -685.59766869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1142.73665767 eV
energy without entropy = 1142.74611502 energy(sigma->0) = 1142.73981012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3540855E+00 (-0.2381800E-01)
number of electron 135.9999985 magnetization 0.3053038
augmentation part -7.9604662 magnetization 0.4750648
Broyden mixing:
rms(total) = 0.14593E+02 rms(broyden)= 0.14593E+02
rms(prec ) = 0.14811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
1.5824 1.0111 1.0111 0.9977 0.9977 0.7152 0.5584 0.5584 0.5025 0.5025
0.3216 0.3216 0.3744 0.2443 0.2443 0.1920 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.77221629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.53559403
PAW double counting = 5192264.63802791 -5191718.80292205
entropy T*S EENTRO = -0.00931399
eigenvalues EBANDS = -685.62957442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1142.38257214 eV
energy without entropy = 1142.39188613 energy(sigma->0) = 1142.38567681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.4578028E+00 (-0.6599025E-02)
number of electron 135.9999985 magnetization 0.3162556
augmentation part -7.9559228 magnetization 0.4726317
Broyden mixing:
rms(total) = 0.14492E+02 rms(broyden)= 0.14492E+02
rms(prec ) = 0.14704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
1.6211 1.0147 1.0147 0.9686 0.9686 0.7271 0.5560 0.5560 0.5008 0.5008
0.3197 0.3414 0.3414 0.3715 0.2588 0.2588 0.2266 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.01479086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.56082798
PAW double counting = 5196379.72202264 -5195833.88254957
entropy T*S EENTRO = 0.00186556
eigenvalues EBANDS = -685.91950986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1142.84037493 eV
energy without entropy = 1142.83850938 energy(sigma->0) = 1142.83975308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1018017E+01 (-0.3822620E-01)
number of electron 135.9999985 magnetization 0.3155091
augmentation part -7.9586605 magnetization 0.5258857
Broyden mixing:
rms(total) = 0.14441E+02 rms(broyden)= 0.14441E+02
rms(prec ) = 0.14682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.5710 1.0097 1.0097 0.9806 0.9806 0.8207 0.4487 0.4487 0.5258 0.5258
0.5885 0.5885 0.4883 0.4883 0.3609 0.3609 0.3230 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.84223411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.51730832
PAW double counting = 5228259.81170470 -5227714.00270157
entropy T*S EENTRO = -0.02779638
eigenvalues EBANDS = -686.09347114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.82235820 eV
energy without entropy = 1141.85015458 energy(sigma->0) = 1141.83162366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4667115E+00 (-0.2524189E-01)
number of electron 135.9999985 magnetization 0.2625413
augmentation part -7.9629740 magnetization 0.4802329
Broyden mixing:
rms(total) = 0.14786E+02 rms(broyden)= 0.14786E+02
rms(prec ) = 0.15034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
1.5229 1.0292 1.0292 1.0030 1.0030 0.8352 0.6695 0.6695 0.4766 0.4766
0.5850 0.5850 0.4742 0.4742 0.3840 0.3840 0.3644 0.2432 0.2432 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2439.57905218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.40192825
PAW double counting = 5217320.50274357 -5216774.74710890
entropy T*S EENTRO = -0.03985939
eigenvalues EBANDS = -684.87331314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.35564671 eV
energy without entropy = 1141.39550610 energy(sigma->0) = 1141.36893317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3491764E+01 (-0.1101780E+01)
number of electron 135.9999986 magnetization 0.2735685
augmentation part -7.9476699 magnetization 0.2428421
Broyden mixing:
rms(total) = 0.16473E+02 rms(broyden)= 0.16473E+02
rms(prec ) = 0.16600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.2398 1.2398 1.3144 1.3144 1.4640 1.4640 0.7732 0.7732 0.4424 0.4424
0.5371 0.5371 0.5324 0.5324 0.4802 0.4802 0.3803 0.3032 0.3032 0.2465
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2437.94421134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.43269739
PAW double counting = 4906306.96658634 -4905761.05698656
entropy T*S EENTRO = 0.01529286
eigenvalues EBANDS = -683.19473778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.84741114 eV
energy without entropy = 1144.83211828 energy(sigma->0) = 1144.84231352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2290134E+00 (-0.4482075E+00)
number of electron 135.9999986 magnetization 0.2650613
augmentation part -8.0004125 magnetization 0.1688928
Broyden mixing:
rms(total) = 0.17327E+02 rms(broyden)= 0.17327E+02
rms(prec ) = 0.17449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
1.8588 1.8588 1.1684 1.1684 1.3618 1.3618 0.4384 0.4384 0.7512 0.7512
0.5373 0.5373 0.5552 0.5552 0.5009 0.5009 0.3797 0.3512 0.3512 0.2460
0.2460 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2433.33652653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.47391403
PAW double counting = 4758058.27812968 -4757512.15674355
entropy T*S EENTRO = 0.02020462
eigenvalues EBANDS = -687.74889062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1145.07642458 eV
energy without entropy = 1145.05621996 energy(sigma->0) = 1145.06968971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.3864824E+01 (-0.5872192E+00)
number of electron 135.9999985 magnetization 0.2711014
augmentation part -7.9747260 magnetization 0.2604373
Broyden mixing:
rms(total) = 0.17736E+02 rms(broyden)= 0.17736E+02
rms(prec ) = 0.17788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
1.8485 1.8485 1.1683 1.1683 1.3640 1.3640 0.7499 0.7499 0.4386 0.4386
0.5373 0.5373 0.5565 0.5565 0.5004 0.5004 0.3797 0.3510 0.3510 0.2460
0.2460 0.2773 0.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2426.34509334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.00486808
PAW double counting = 4374151.01020544 -4373604.39600569
entropy T*S EENTRO = -0.01382624
eigenvalues EBANDS = -690.80332859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1148.94124852 eV
energy without entropy = 1148.95507476 energy(sigma->0) = 1148.94585727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3794060E-02 (-0.7783564E-01)
number of electron 135.9999984 magnetization 0.2212263
augmentation part -7.9671178 magnetization 0.2275082
Broyden mixing:
rms(total) = 0.16410E+02 rms(broyden)= 0.16410E+02
rms(prec ) = 0.16471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
1.7908 1.7908 1.1599 1.1599 1.3549 1.3549 0.7083 0.7083 0.4345 0.4345
0.5414 0.5414 0.4057 0.4057 0.5537 0.5537 0.4797 0.4797 0.3840 0.3316
0.3316 0.2461 0.2461 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2425.19372810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.06918198
PAW double counting = 4364785.15653666 -4364238.51183620
entropy T*S EENTRO = -0.00085745
eigenvalues EBANDS = -691.93764349
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1148.93745446 eV
energy without entropy = 1148.93831191 energy(sigma->0) = 1148.93774028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.1601055E+01 (-0.7987429E+00)
number of electron 135.9999983 magnetization 0.2004404
augmentation part -7.9700183 magnetization 0.4358296
Broyden mixing:
rms(total) = 0.15972E+02 rms(broyden)= 0.15972E+02
rms(prec ) = 0.16014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
1.6888 1.6888 1.1641 1.1641 1.3601 1.3601 0.6472 0.6472 0.4354 0.4354
0.6773 0.6773 0.5442 0.5442 0.5584 0.5584 0.4725 0.4725 0.3677 0.3635
0.3635 0.2462 0.2462 0.2805 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.57463085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.49066245
PAW double counting = 4218302.26607970 -4217755.32225493
entropy T*S EENTRO = -0.02858859
eigenvalues EBANDS = -694.80559807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.53850983 eV
energy without entropy = 1150.56709841 energy(sigma->0) = 1150.54803935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2871684E+00 (-0.3212519E+00)
number of electron 135.9999982 magnetization 0.1781821
augmentation part -7.9358536 magnetization 0.9744135
Broyden mixing:
rms(total) = 0.14569E+02 rms(broyden)= 0.14569E+02
rms(prec ) = 0.14608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
1.6782 1.6782 1.3643 1.3643 1.1643 1.1643 0.6515 0.6515 0.6889 0.6889
0.4363 0.4363 0.5436 0.5436 0.5532 0.5532 0.4720 0.4720 0.3704 0.3704
0.3665 0.2461 0.2461 0.2793 0.1237 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2419.36557425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.59919294
PAW double counting = 4236969.39356767 -4236422.47174613
entropy T*S EENTRO = -0.03366497
eigenvalues EBANDS = -695.59187617
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.82567823 eV
energy without entropy = 1150.85934320 energy(sigma->0) = 1150.83689989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1113213E+00 (-0.4915005E-01)
number of electron 135.9999982 magnetization 0.1298738
augmentation part -7.9379276 magnetization 0.8091246
Broyden mixing:
rms(total) = 0.14973E+02 rms(broyden)= 0.14973E+02
rms(prec ) = 0.15015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
1.6133 1.6133 1.1487 1.1487 1.3742 1.3742 0.7856 0.7856 0.4383 0.4383
0.6684 0.6684 0.5430 0.5430 0.5445 0.5445 0.4808 0.4808 0.3759 0.3668
0.3668 0.2811 0.2461 0.2461 0.2091 0.2091 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.97124900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.49532072
PAW double counting = 4267789.58669233 -4267242.72096815
entropy T*S EENTRO = -0.02199597
eigenvalues EBANDS = -694.15696656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.71435694 eV
energy without entropy = 1150.73635292 energy(sigma->0) = 1150.72168893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9978135E-01 (-0.3398281E-01)
number of electron 135.9999982 magnetization 0.1488719
augmentation part -7.9382221 magnetization 0.8162108
Broyden mixing:
rms(total) = 0.14422E+02 rms(broyden)= 0.14422E+02
rms(prec ) = 0.14463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
1.5881 1.5881 1.1541 1.1541 1.3757 1.3757 0.7956 0.7956 0.4372 0.4372
0.6664 0.6664 0.5431 0.5431 0.5456 0.5456 0.4820 0.4820 0.2275 0.3766
0.3696 0.3696 0.2814 0.2461 0.2461 0.2246 0.2246 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2421.56887297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.47156630
PAW double counting = 4284079.47031791 -4283532.62272419
entropy T*S EENTRO = -0.01856423
eigenvalues EBANDS = -693.66817965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.61457559 eV
energy without entropy = 1150.63313982 energy(sigma->0) = 1150.62076366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5324357E-01 (-0.1166714E-01)
number of electron 135.9999982 magnetization 0.1766165
augmentation part -7.9385745 magnetization 0.9732839
Broyden mixing:
rms(total) = 0.14355E+02 rms(broyden)= 0.14355E+02
rms(prec ) = 0.14396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.6156 1.6156 1.1677 1.1677 1.3871 1.3871 0.8600 0.8600 0.5574 0.4374
0.4374 0.6745 0.6745 0.5429 0.5429 0.5312 0.5312 0.4797 0.4797 0.3758
0.3667 0.3667 0.2822 0.2462 0.2462 0.2964 0.2964 0.1863 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2421.62050763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.45225156
PAW double counting = 4288413.45908935 -4287866.61965509
entropy T*S EENTRO = -0.02043524
eigenvalues EBANDS = -693.57258568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.66781916 eV
energy without entropy = 1150.68825440 energy(sigma->0) = 1150.67463091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2219564E+00 (-0.2970840E-01)
number of electron 135.9999983 magnetization 0.1916353
augmentation part -7.9428560 magnetization 1.0384359
Broyden mixing:
rms(total) = 0.14828E+02 rms(broyden)= 0.14828E+02
rms(prec ) = 0.14869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.6388 1.6388 1.3909 1.3909 1.1552 1.1552 0.9005 0.9005 0.6380 0.4378
0.4378 0.6737 0.6737 0.5437 0.5437 0.5191 0.5191 0.4704 0.4704 0.4016
0.4016 0.3912 0.3482 0.3482 0.2810 0.2459 0.2459 0.2442 0.2442 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2421.60707766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38631594
PAW double counting = 4271119.94153294 -4270573.10757140
entropy T*S EENTRO = -0.04282088
eigenvalues EBANDS = -693.84604931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.44586277 eV
energy without entropy = 1150.48868365 energy(sigma->0) = 1150.46013639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6709695E+00 (-0.1746277E+00)
number of electron 135.9999983 magnetization 0.2015487
augmentation part -7.9503702 magnetization 0.2818148
Broyden mixing:
rms(total) = 0.14877E+02 rms(broyden)= 0.14877E+02
rms(prec ) = 0.14920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
1.6349 1.6349 1.3939 1.3939 1.1593 1.1593 0.8970 0.8970 0.6352 0.6759
0.6759 0.4378 0.4378 0.5435 0.5435 0.5177 0.5177 0.4692 0.4692 0.4064
0.4064 0.3931 0.3466 0.3466 0.2808 0.2458 0.2458 0.2512 0.2512 0.0718
0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2423.80950973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.25791572
PAW double counting = 4284815.59614941 -4284268.82008234
entropy T*S EENTRO = -0.02218125
eigenvalues EBANDS = -692.40573214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.77489323 eV
energy without entropy = 1149.79707448 energy(sigma->0) = 1149.78228698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4426971E+00 (-0.2580160E-01)
number of electron 135.9999984 magnetization 0.1978770
augmentation part -7.9582371 magnetization 0.4239919
Broyden mixing:
rms(total) = 0.15144E+02 rms(broyden)= 0.15144E+02
rms(prec ) = 0.15190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
1.7201 1.7201 1.3684 1.3684 1.1471 1.1471 0.9643 0.9643 0.5493 0.5493
0.4377 0.4377 0.6427 0.6427 0.5472 0.5472 0.4615 0.4615 0.5286 0.5286
0.4737 0.4737 0.3832 0.3630 0.3630 0.2874 0.2874 0.2462 0.2462 0.2823
0.2478 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.80188473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.15674579
PAW double counting = 4300101.28460200 -4299554.56942592
entropy T*S EENTRO = -0.03226539
eigenvalues EBANDS = -691.88624903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.33219616 eV
energy without entropy = 1149.36446155 energy(sigma->0) = 1149.34295129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1411762E-01 (-0.1234166E-01)
number of electron 135.9999984 magnetization 0.2964262
augmentation part -7.9578898 magnetization 0.8647959
Broyden mixing:
rms(total) = 0.15410E+02 rms(broyden)= 0.15410E+02
rms(prec ) = 0.15455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
1.6763 1.6763 1.3923 1.3923 1.1835 1.1835 1.0371 1.0371 0.5738 0.5704
0.5704 0.4377 0.4377 0.6450 0.6450 0.5450 0.5450 0.4893 0.4893 0.5160
0.5160 0.4611 0.4611 0.3908 0.3634 0.3634 0.2948 0.2948 0.2462 0.2462
0.2845 0.2628 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.79074041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.14703067
PAW double counting = 4292405.69624879 -4291858.97798592
entropy T*S EENTRO = -0.04652006
eigenvalues EBANDS = -691.91005821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.31807854 eV
energy without entropy = 1149.36459860 energy(sigma->0) = 1149.33358522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1281303E+00 (-0.2416757E+00)
number of electron 135.9999984 magnetization 0.3373020
augmentation part -7.9690602 magnetization 0.1317354
Broyden mixing:
rms(total) = 0.15508E+02 rms(broyden)= 0.15508E+02
rms(prec ) = 0.15551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
1.6809 1.6809 1.3875 1.3875 1.1816 1.1816 1.0867 1.0867 0.5957 0.5957
0.5708 0.4377 0.4377 0.6413 0.6413 0.5459 0.5459 0.4887 0.4887 0.5176
0.5176 0.4636 0.4636 0.3905 0.3653 0.3653 0.2948 0.2948 0.2462 0.2462
0.2841 0.2603 0.0851 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.08230353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.00862103
PAW double counting = 4309405.56789514 -4308858.86257130
entropy T*S EENTRO = -0.01399772
eigenvalues EBANDS = -692.64835769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.44620888 eV
energy without entropy = 1149.46020660 energy(sigma->0) = 1149.45087478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3667542E+00 (-0.2174841E-01)
number of electron 135.9999984 magnetization 0.3149649
augmentation part -7.9742349 magnetization 0.1163561
Broyden mixing:
rms(total) = 0.15582E+02 rms(broyden)= 0.15582E+02
rms(prec ) = 0.15626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.6762 1.6762 1.3907 1.3907 1.1786 1.1786 1.0221 1.0221 0.5823 0.5823
0.5481 0.4377 0.4377 0.6409 0.6409 0.5453 0.5453 0.4939 0.4939 0.5150
0.5150 0.4633 0.4633 0.2370 0.3975 0.3579 0.3579 0.2982 0.2982 0.2462
0.2462 0.2840 0.2586 0.1431 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.49906446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.89063106
PAW double counting = 4310758.89309856 -4310212.21479515
entropy T*S EENTRO = -0.01388005
eigenvalues EBANDS = -692.68943819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.07945466 eV
energy without entropy = 1149.09333471 energy(sigma->0) = 1149.08408134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1956480E-01 (-0.4648198E-02)
number of electron 135.9999984 magnetization 0.3691380
augmentation part -7.9730241 magnetization 0.1787169
Broyden mixing:
rms(total) = 0.15632E+02 rms(broyden)= 0.15632E+02
rms(prec ) = 0.15676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.0321 2.0321 1.1575 1.1575 1.3601 1.3601 1.1571 1.1571 0.6883 0.6883
0.6067 0.4378 0.4378 0.6319 0.6319 0.5463 0.5463 0.4685 0.4685 0.4821
0.4821 0.5000 0.5000 0.4622 0.4622 0.4306 0.3658 0.3658 0.2462 0.2462
0.2897 0.2897 0.2863 0.2630 0.2065 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.51463448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.91507896
PAW double counting = 4305158.84405117 -4304612.16517511
entropy T*S EENTRO = -0.01246349
eigenvalues EBANDS = -692.63184468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.09901945 eV
energy without entropy = 1149.11148295 energy(sigma->0) = 1149.10317395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1103124E+00 (-0.1483459E-01)
number of electron 135.9999984 magnetization 0.5433952
augmentation part -7.9758220 magnetization 0.3463316
Broyden mixing:
rms(total) = 0.15756E+02 rms(broyden)= 0.15756E+02
rms(prec ) = 0.15797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.3060 2.3060 1.3989 1.3989 1.1526 1.1526 1.0451 1.0451 0.7185 0.7185
0.6210 0.4378 0.4378 0.7081 0.7081 0.5561 0.5561 0.5819 0.5819 0.5419
0.5419 0.4754 0.4754 0.4781 0.4781 0.4132 0.3191 0.3191 0.3208 0.3208
0.2463 0.2463 0.2931 0.2656 0.2141 0.2141 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2423.60918812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.90344269
PAW double counting = 4284712.05479487 -4284165.32763761
entropy T*S EENTRO = -0.01514015
eigenvalues EBANDS = -693.48421950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.20933182 eV
energy without entropy = 1149.22447197 energy(sigma->0) = 1149.21437854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7820219E+00 (-0.2225756E+00)
number of electron 135.9999984 magnetization 0.6215305
augmentation part -7.9921372 magnetization -0.0165149
Broyden mixing:
rms(total) = 0.15719E+02 rms(broyden)= 0.15719E+02
rms(prec ) = 0.15758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.3330 2.3330 1.4254 1.4254 1.1484 1.1484 0.7270 0.7270 0.9748 0.9748
0.6215 0.7182 0.7182 0.4378 0.4378 0.6475 0.6475 0.5554 0.5554 0.5355
0.5355 0.4729 0.4729 0.4853 0.4853 0.4087 0.3244 0.3244 0.2956 0.2956
0.2462 0.2462 0.2875 0.2619 0.2548 0.2548 0.2093 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.70665347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.84943650
PAW double counting = 4232729.02447135 -4232182.14047525
entropy T*S EENTRO = -0.00180582
eigenvalues EBANDS = -695.82891158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.99135375 eV
energy without entropy = 1149.99315957 energy(sigma->0) = 1149.99195569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5044526E+00 (-0.6478402E-01)
number of electron 135.9999984 magnetization 0.7138337
augmentation part -7.9851582 magnetization -0.3611971
Broyden mixing:
rms(total) = 0.14617E+02 rms(broyden)= 0.14617E+02
rms(prec ) = 0.14656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
2.1739 2.1739 1.5238 1.5238 1.1379 1.1379 1.0663 1.0663 0.7370 0.7370
0.6222 0.7557 0.7557 0.4378 0.4378 0.6719 0.6719 0.5420 0.5420 0.5010
0.5010 0.4840 0.4840 0.4010 0.4010 0.4703 0.4562 0.4562 0.3423 0.3423
0.3043 0.3043 0.2851 0.2463 0.2463 0.2553 0.2365 0.2365 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.77561686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.69176117
PAW double counting = 4290889.88622818 -4290343.06659657
entropy T*S EENTRO = -0.00720511
eigenvalues EBANDS = -695.34340712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.49580636 eV
energy without entropy = 1150.50301146 energy(sigma->0) = 1150.49820806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2755520E-01 (-0.2873525E+00)
number of electron 135.9999984 magnetization 0.8745888
augmentation part -7.9849428 magnetization -1.2794299
Broyden mixing:
rms(total) = 0.14542E+02 rms(broyden)= 0.14542E+02
rms(prec ) = 0.14588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.2450 2.2450 1.5805 1.5805 1.1321 1.1321 0.7426 0.7426 0.8828 0.8828
1.0576 1.0576 0.6224 0.4378 0.4378 0.6953 0.6953 0.5421 0.5421 0.5156
0.5156 0.4577 0.4577 0.4839 0.4839 0.4747 0.4747 0.4256 0.3286 0.3286
0.3067 0.3067 0.2788 0.2602 0.2602 0.2461 0.2461 0.2467 0.2467 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2424.29656537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.40421377
PAW double counting = 4473250.59690896 -4472703.96620648
entropy T*S EENTRO = -0.02902352
eigenvalues EBANDS = -691.92681367
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.46825116 eV
energy without entropy = 1150.49727468 energy(sigma->0) = 1150.47792566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1022176E+01 (-0.1906587E+00)
number of electron 135.9999984 magnetization 0.8683338
augmentation part -8.0151120 magnetization -1.3518464
Broyden mixing:
rms(total) = 0.14843E+02 rms(broyden)= 0.14843E+02
rms(prec ) = 0.14893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
2.1809 2.1809 1.5996 1.5996 1.1296 1.1296 1.0985 1.0985 0.9465 0.9465
0.7442 0.7442 0.6225 0.7048 0.7048 0.4378 0.4378 0.5406 0.5406 0.5298
0.5298 0.4578 0.4578 0.4779 0.4779 0.4827 0.4827 0.4207 0.3365 0.3365
0.3022 0.3022 0.3052 0.3052 0.2840 0.2544 0.2465 0.2465 0.2435 0.2435
0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2422.36204287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.93185037
PAW double counting = 4548961.00741041 -4548414.35331197
entropy T*S EENTRO = -0.01294885
eigenvalues EBANDS = -693.35099390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1151.49042745 eV
energy without entropy = 1151.50337630 energy(sigma->0) = 1151.49474374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.3879580E+00 (-0.3964192E-01)
number of electron 135.9999984 magnetization 0.8629945
augmentation part -8.0099726 magnetization -1.2899013
Broyden mixing:
rms(total) = 0.14998E+02 rms(broyden)= 0.14998E+02
rms(prec ) = 0.15046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.2011 2.2011 1.5845 1.5845 1.1283 1.1283 1.0882 1.0882 0.9873 0.9873
0.7445 0.7445 0.6227 0.7076 0.7076 0.4378 0.4378 0.5384 0.5384 0.5241
0.5241 0.4486 0.4486 0.4769 0.4769 0.4791 0.4791 0.4227 0.3459 0.3459
0.3334 0.3334 0.3095 0.3095 0.2787 0.2620 0.2620 0.2465 0.2465 0.2428
0.2428 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.99488352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.02026634
PAW double counting = 4536851.23288091 -4536304.53574711
entropy T*S EENTRO = -0.01580780
eigenvalues EBANDS = -694.28195575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1151.87838541 eV
energy without entropy = 1151.89419321 energy(sigma->0) = 1151.88365468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1049347E+00 (-0.6479787E-02)
number of electron 135.9999984 magnetization 0.8456391
augmentation part -8.0076406 magnetization -1.2655746
Broyden mixing:
rms(total) = 0.15054E+02 rms(broyden)= 0.15054E+02
rms(prec ) = 0.15103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
2.2137 2.2137 1.5493 1.5493 1.1292 1.1292 0.9961 0.9961 1.0805 1.0805
0.7445 0.7445 0.6228 0.7134 0.7134 0.4378 0.4378 0.5394 0.5394 0.5034
0.5034 0.4067 0.4067 0.4452 0.4452 0.4806 0.4806 0.4813 0.4813 0.4207
0.3350 0.3350 0.2761 0.2761 0.3027 0.3027 0.2838 0.2559 0.2465 0.2465
0.2438 0.2438 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.79714403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.03802172
PAW double counting = 4545306.62238457 -4544759.92318705
entropy T*S EENTRO = -0.01877379
eigenvalues EBANDS = -694.35610283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1151.98332016 eV
energy without entropy = 1152.00209396 energy(sigma->0) = 1151.98957809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1334498E+00 (-0.1936226E-01)
number of electron 135.9999984 magnetization 0.8491808
augmentation part -8.0086285 magnetization -1.1163564
Broyden mixing:
rms(total) = 0.14830E+02 rms(broyden)= 0.14830E+02
rms(prec ) = 0.14883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.2339 2.2339 1.5181 1.5181 1.1278 1.1278 0.9843 0.9843 1.0811 1.0811
0.7452 0.7452 0.6223 0.7165 0.7165 0.4378 0.4378 0.3986 0.5378 0.5378
0.4866 0.4866 0.4877 0.4877 0.4482 0.4482 0.4837 0.4837 0.4797 0.4797
0.4184 0.3281 0.3281 0.3111 0.3111 0.3008 0.3008 0.2892 0.2593 0.2466
0.2466 0.2440 0.2440 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.38703476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14582409
PAW double counting = 4559095.75255241 -4558549.03428505
entropy T*S EENTRO = -0.02484438
eigenvalues EBANDS = -694.53795919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.11676994 eV
energy without entropy = 1152.14161433 energy(sigma->0) = 1152.12505141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4882125E-01 (-0.2415166E-02)
number of electron 135.9999984 magnetization 1.2930687
augmentation part -8.0106604 magnetization -0.6696139
Broyden mixing:
rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02
rms(prec ) = 0.14974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.2025 1.6994 1.6994 1.4274 1.4274 0.9338 0.9338 0.7590 0.7590 0.6068
0.5822 0.5822 0.6919 0.6919 0.7136 0.2276 0.2276 0.5375 0.5375 0.5464
0.5464 0.4407 0.4407 0.5080 0.5080 0.3647 0.3647 0.3876 0.3876 0.3376
0.3376 0.2587 0.2587 0.1636 0.1636 0.3493 0.3371 0.2200 0.2200 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2420.49809621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14690319
PAW double counting = 4555701.24325961 -4555154.52435626
entropy T*S EENTRO = -0.02271197
eigenvalues EBANDS = -694.47740829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.06794869 eV
energy without entropy = 1152.09066066 energy(sigma->0) = 1152.07551935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5006578E+01 (-0.5326351E+01)
number of electron 135.9999983 magnetization 1.2674209
augmentation part -8.0760045 magnetization 0.0264291
Broyden mixing:
rms(total) = 0.19541E+02 rms(broyden)= 0.19541E+02
rms(prec ) = 0.19608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.2373 1.6623 1.6623 1.4494 1.4494 0.9877 0.9877 0.7616 0.7616 0.5803
0.6075 0.6075 0.7040 0.7040 0.2767 0.2767 0.6244 0.5265 0.5265 0.5601
0.5601 0.4452 0.4452 0.5081 0.5081 0.3649 0.3649 0.3820 0.3820 0.2452
0.2452 0.3202 0.3202 0.1148 0.3499 0.3332 0.1865 0.1865 0.2170 0.2170
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2404.70974414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.67320222
PAW double counting = 4008565.15897582 -4008017.39528178
entropy T*S EENTRO = -0.04622219
eigenvalues EBANDS = -709.75416406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1157.07452646 eV
energy without entropy = 1157.12074865 energy(sigma->0) = 1157.08993385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2448830E-01 (-0.4978866E+00)
number of electron 135.9999982 magnetization 0.9878204
augmentation part -8.0478514 magnetization -0.1149288
Broyden mixing:
rms(total) = 0.18133E+02 rms(broyden)= 0.18133E+02
rms(prec ) = 0.18187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
2.1567 1.6571 1.6571 1.4459 1.4459 0.9931 0.9931 0.7832 0.7832 0.5225
0.6469 0.6469 0.3125 0.3125 0.6594 0.6594 0.5714 0.5714 0.5741 0.5741
0.5925 0.4357 0.4357 0.5199 0.5199 0.3190 0.3190 0.2595 0.2595 0.1345
0.1345 0.3493 0.3493 0.3547 0.3547 0.2691 0.2691 0.3474 0.1830 0.2173
0.2666 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2404.05167071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.95039740
PAW double counting = 4015276.73101351 -4014728.96092335
entropy T*S EENTRO = -0.03461298
eigenvalues EBANDS = -710.17753592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1157.05003815 eV
energy without entropy = 1157.08465113 energy(sigma->0) = 1157.06157581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2331371E+01 (-0.1880809E+00)
number of electron 135.9999982 magnetization 1.0459958
augmentation part -8.0418301 magnetization 0.5962858
Broyden mixing:
rms(total) = 0.17624E+02 rms(broyden)= 0.17624E+02
rms(prec ) = 0.17702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5929
2.1619 1.6533 1.6533 1.4808 1.4808 0.9809 0.9809 0.8005 0.8005 0.5313
0.6378 0.6378 0.6541 0.6541 0.2199 0.3140 0.3140 0.5710 0.5710 0.5738
0.5738 0.4352 0.4352 0.5779 0.5304 0.5304 0.3520 0.3520 0.2457 0.2457
0.1321 0.1321 0.3479 0.3479 0.3562 0.3562 0.2731 0.2731 0.3508 0.1826
0.2191 0.2669 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2406.05400638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.71521142
PAW double counting = 4013207.58001011 -4012659.82314771
entropy T*S EENTRO = -0.02273136
eigenvalues EBANDS = -708.74041097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1154.71866728 eV
energy without entropy = 1154.74139864 energy(sigma->0) = 1154.72624440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2323551E+00 (-0.2314606E-01)
number of electron 135.9999982 magnetization 1.0736550
augmentation part -8.0453806 magnetization 0.6147157
Broyden mixing:
rms(total) = 0.18064E+02 rms(broyden)= 0.18064E+02
rms(prec ) = 0.18148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.1629 1.6554 1.6554 1.4421 1.4421 0.9966 0.9966 0.7944 0.7944 0.5643
0.3547 0.6295 0.6295 0.3656 0.3656 0.5999 0.5999 0.6412 0.6412 0.5586
0.5586 0.6173 0.4366 0.4366 0.3359 0.3359 0.5152 0.5152 0.3037 0.3037
0.3560 0.3560 0.3701 0.3701 0.2731 0.2731 0.1307 0.1307 0.3277 0.3277
0.2622 0.1840 0.2173 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2406.55765574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.53674648
PAW double counting = 4001234.73030142 -4000686.97236963
entropy T*S EENTRO = -0.03495643
eigenvalues EBANDS = -708.63642594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1154.48631220 eV
energy without entropy = 1154.52126863 energy(sigma->0) = 1154.49796434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5754838E+00 (-0.4235220E-01)
number of electron 135.9999982 magnetization 0.9769257
augmentation part -8.0360141 magnetization 0.1217326
Broyden mixing:
rms(total) = 0.17453E+02 rms(broyden)= 0.17453E+02
rms(prec ) = 0.17530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5596
2.2171 2.0223 0.8103 0.8103 0.8909 0.8909 1.0499 1.0499 0.5151 0.7522
0.7522 0.8004 0.8004 0.2533 0.2533 0.3881 0.3881 0.4821 0.4821 0.5172
0.5172 0.4635 0.4635 0.4665 0.4665 0.3374 0.3374 0.3613 0.3613 0.3696
0.0886 0.1982 0.1982 0.1273 0.2828 0.2828 0.1932 0.1978 0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2406.19420741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.76054528
PAW double counting = 4031039.36621597 -4030491.60577824
entropy T*S EENTRO = -0.03799503
eigenvalues EBANDS = -708.20005898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1155.06179605 eV
energy without entropy = 1155.09979108 energy(sigma->0) = 1155.07446106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1140452E+01 (-0.3667375E+00)
number of electron 135.9999982 magnetization 1.1211396
augmentation part -8.0291341 magnetization 0.3481311
Broyden mixing:
rms(total) = 0.17259E+02 rms(broyden)= 0.17259E+02
rms(prec ) = 0.17305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
2.1973 2.0586 0.8537 0.8537 0.9254 0.9254 1.0645 1.0645 0.4946 0.3422
0.8648 0.7041 0.7041 0.2457 0.3703 0.3703 0.7100 0.7100 0.4357 0.4357
0.5167 0.5167 0.4630 0.4630 0.0817 0.0864 0.4447 0.2498 0.2498 0.3035
0.3035 0.3812 0.3812 0.1558 0.1764 0.2660 0.2660 0.3601 0.3187 0.3187
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2408.27748357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.03812805
PAW double counting = 3973161.90922664 -3972614.13444541
entropy T*S EENTRO = -0.01408594
eigenvalues EBANDS = -706.01790485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.92134383 eV
energy without entropy = 1153.93542977 energy(sigma->0) = 1153.92603914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4987511E-01 (-0.1375224E+00)
number of electron 135.9999982 magnetization 1.1448666
augmentation part -8.0351260 magnetization 0.0955202
Broyden mixing:
rms(total) = 0.17669E+02 rms(broyden)= 0.17669E+02
rms(prec ) = 0.17719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
2.2119 2.0651 0.8108 0.8108 0.9088 0.9088 1.0532 1.0532 0.5905 0.8121
0.8121 0.4059 0.8772 0.2234 0.3706 0.3706 0.7036 0.7036 0.4747 0.4747
0.5145 0.5145 0.4383 0.4383 0.1636 0.1636 0.4430 0.3039 0.3039 0.3803
0.3803 0.0966 0.0966 0.2887 0.2887 0.3585 0.3222 0.3222 0.2878 0.2089
0.2089 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2408.25861980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.53447115
PAW double counting = 3932782.69579245 -3932234.86062774
entropy T*S EENTRO = -0.01071597
eigenvalues EBANDS = -706.55430385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.97121894 eV
energy without entropy = 1153.98193491 energy(sigma->0) = 1153.97479093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.6525086E-01 (-0.1741796E-01)
number of electron 135.9999982 magnetization 1.1617369
augmentation part -8.0322138 magnetization 0.0748665
Broyden mixing:
rms(total) = 0.18625E+02 rms(broyden)= 0.18625E+02
rms(prec ) = 0.18673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.2359 1.9700 0.8119 0.8119 0.9129 0.9129 0.6699 1.0320 1.0320 0.8257
0.8257 0.8734 0.4138 0.7027 0.7027 0.3701 0.3701 0.1854 0.4805 0.4805
0.5238 0.5238 0.4343 0.4343 0.1833 0.1833 0.0214 0.4497 0.3037 0.3037
0.3831 0.3831 0.3046 0.3046 0.0927 0.3565 0.3217 0.3217 0.1625 0.1625
0.2052 0.2052 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2408.33775100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.44679792
PAW double counting = 3928169.52754768 -3927621.69172929
entropy T*S EENTRO = -0.01017891
eigenvalues EBANDS = -706.62928749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.90596807 eV
energy without entropy = 1153.91614699 energy(sigma->0) = 1153.90936105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3651186E+00 (-0.4245903E-01)
number of electron 135.9999982 magnetization 1.2092541
augmentation part -8.0388947 magnetization 0.1364372
Broyden mixing:
rms(total) = 0.18725E+02 rms(broyden)= 0.18725E+02
rms(prec ) = 0.18773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
2.3984 1.8562 1.4125 0.9142 0.7922 0.7922 0.9214 0.9214 0.9366 0.9366
1.0002 1.0002 0.4155 0.3854 0.3854 0.1687 0.6357 0.5588 0.5588 0.4795
0.4795 0.5630 0.5630 0.4213 0.4213 0.0442 0.4100 0.4100 0.3910 0.3910
0.3079 0.3079 0.0592 0.0759 0.1187 0.3524 0.2491 0.2491 0.2840 0.2840
0.1748 0.2274 0.2274 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.02816401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.49786073
PAW double counting = 3907937.62648219 -3907389.74032543
entropy T*S EENTRO = -0.00322977
eigenvalues EBANDS = -706.31021775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.54084950 eV
energy without entropy = 1153.54407928 energy(sigma->0) = 1153.54192609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2193202E+00 (-0.1650414E+00)
number of electron 135.9999982 magnetization 1.4419968
augmentation part -8.0440036 magnetization 0.4108619
Broyden mixing:
rms(total) = 0.18989E+02 rms(broyden)= 0.18989E+02
rms(prec ) = 0.19038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
2.3721 2.1017 0.9095 0.7806 0.7806 1.0580 1.0580 0.8689 0.8689 0.8729
0.5992 0.5992 0.3750 0.3829 0.3829 0.5775 0.5775 0.5329 0.5329 0.1334
0.1334 0.3933 0.3933 0.4411 0.4411 0.2669 0.2669 0.4037 0.1335 0.1335
0.1303 0.3206 0.3206 0.3392 0.2973 0.2973 0.2786 0.2786 0.2117 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.11650602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.55444947
PAW double counting = 3895345.66631449 -3894797.72591784
entropy T*S EENTRO = -0.00753714
eigenvalues EBANDS = -705.99589930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.76016972 eV
energy without entropy = 1153.76770686 energy(sigma->0) = 1153.76268210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2841736E+02 (-0.3169161E+02)
number of electron 135.9999977 magnetization 1.6376438
augmentation part -7.9404852 magnetization 0.4972453
Broyden mixing:
rms(total) = 0.19581E+02 rms(broyden)= 0.19580E+02
rms(prec ) = 0.19609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
2.5019 2.0559 0.9092 0.8106 0.8106 1.0694 1.0694 0.8501 0.8501 0.8400
0.5884 0.5884 0.3527 0.5694 0.5694 0.3949 0.3949 0.5481 0.5481 0.1364
0.1364 0.4251 0.4251 0.4461 0.4461 0.3810 0.3810 0.2351 0.2351 0.2904
0.2904 0.1397 0.1397 0.1378 0.1378 0.3506 0.3506 0.3689 0.3689 0.2858
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2395.99613104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19017067
PAW double counting = 4260613.99945706 -4260065.31327666
entropy T*S EENTRO = -0.02236182
eigenvalues EBANDS = -707.79415057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.17753130 eV
energy without entropy = 1182.19989312 energy(sigma->0) = 1182.18498524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1111388E+02 (-0.3551162E+01)
number of electron 135.9999975 magnetization 1.7385074
augmentation part -7.9099862 magnetization -0.3883460
Broyden mixing:
rms(total) = 0.20438E+02 rms(broyden)= 0.20438E+02
rms(prec ) = 0.20468E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
2.4648 2.0881 0.9221 0.7966 0.7966 1.0957 1.0957 0.8331 0.8331 0.5867
0.5867 0.8098 0.3430 0.3986 0.3986 0.5504 0.5504 0.5453 0.5453 0.1376
0.1376 0.4057 0.4057 0.4723 0.4723 0.3951 0.3951 0.0407 0.2741 0.2741
0.1684 0.1684 0.1348 0.1348 0.2893 0.2893 0.3434 0.3434 0.3527 0.3783
0.2868 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.05211288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.41318674
PAW double counting = 4281080.38290290 -4280531.62452549
entropy T*S EENTRO = 0.00400334
eigenvalues EBANDS = -705.49983667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1193.29140947 eV
energy without entropy = 1193.28740613 energy(sigma->0) = 1193.29007502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.5580983E+01 (-0.4046969E+00)
number of electron 135.9999975 magnetization 1.7812166
augmentation part -7.9097509 magnetization -0.5052293
Broyden mixing:
rms(total) = 0.21703E+02 rms(broyden)= 0.21703E+02
rms(prec ) = 0.21736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
2.4882 1.9941 0.9086 1.0996 1.0996 0.7530 0.7530 0.8598 0.8598 0.8336
0.3586 0.5228 0.5228 0.4267 0.4267 0.5803 0.5803 0.5434 0.5434 0.5514
0.5514 0.4144 0.4144 0.1381 0.1381 0.2112 0.2112 0.0273 0.3985 0.3985
0.2973 0.2973 0.3452 0.3452 0.1412 0.1412 0.1689 0.1689 0.3735 0.3459
0.2835 0.2835 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.02996344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.48545457
PAW double counting = 4281349.46439893 -4280800.65508018
entropy T*S EENTRO = -0.00150425
eigenvalues EBANDS = -704.91416864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.87239287 eV
energy without entropy = 1198.87389711 energy(sigma->0) = 1198.87289428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3881489E+00 (-0.4490775E-01)
number of electron 135.9999975 magnetization 1.7810752
augmentation part -7.9158788 magnetization -0.5734353
Broyden mixing:
rms(total) = 0.22043E+02 rms(broyden)= 0.22043E+02
rms(prec ) = 0.22075E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.5766 1.9312 0.9177 0.9198 0.9198 1.0987 1.0987 0.9045 0.9045 0.4500
0.4657 0.4657 0.7624 0.5216 0.5216 0.5842 0.5842 0.2938 0.2938 0.5035
0.5035 0.4145 0.4145 0.0644 0.0644 0.5382 0.5382 0.4628 0.4628 0.0818
0.1324 0.1324 0.2825 0.2825 0.2441 0.2441 0.3323 0.3323 0.3177 0.3177
0.3388 0.3836 0.2748 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.44425099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.72595040
PAW double counting = 4285490.22680018 -4284941.42129365
entropy T*S EENTRO = -0.00738138
eigenvalues EBANDS = -705.63784480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.48424396 eV
energy without entropy = 1198.49162535 energy(sigma->0) = 1198.48670443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.7842346E-01 (-0.3872509E-02)
number of electron 135.9999975 magnetization -0.4453543
augmentation part -7.9164741 magnetization -2.7883753
Broyden mixing:
rms(total) = 0.22091E+02 rms(broyden)= 0.22091E+02
rms(prec ) = 0.22123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
2.0601 0.9027 1.3184 1.3184 0.8603 0.8603 0.4560 0.5158 0.5158 0.7937
0.7937 0.8369 0.8369 0.5928 0.5928 0.4424 0.4424 0.2960 0.2960 0.4076
0.4076 0.4929 0.4717 0.4717 0.0041 0.1992 0.1992 0.3732 0.3732 0.3153
0.3153 0.3582 0.1238 0.1238 0.1343 0.2080 0.2080 0.3072 0.2651 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.44068205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.79615447
PAW double counting = 4285131.01970728 -4284582.21490521
entropy T*S EENTRO = -0.00708763
eigenvalues EBANDS = -705.64922243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.40582050 eV
energy without entropy = 1198.41290813 energy(sigma->0) = 1198.40818304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2995606E+02 (-0.1018157E+02)
number of electron 135.9999973 magnetization -1.0318271
augmentation part -7.8009463 magnetization -0.1406554
Broyden mixing:
rms(total) = 0.14125E+02 rms(broyden)= 0.14125E+02
rms(prec ) = 0.14183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
2.0886 0.8965 1.3500 1.3500 0.8601 0.8601 0.5531 0.5531 0.4503 0.8244
0.8244 0.8629 0.8629 0.6272 0.6272 0.4380 0.4380 0.3380 0.3380 0.5342
0.4291 0.4291 0.3860 0.3860 0.2210 0.2210 0.0026 0.4045 0.4045 0.3464
0.3464 0.2722 0.2722 0.1190 0.1190 0.3528 0.1267 0.3191 0.2430 0.2430
0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2402.95325320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.10807022
PAW double counting = 4525424.61971794 -4524876.47146750
entropy T*S EENTRO = 0.01776366
eigenvalues EBANDS = -703.14909235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.44976334 eV
energy without entropy = 1168.43199968 energy(sigma->0) = 1168.44384212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2473563E+00 (-0.2853290E+01)
number of electron 135.9999971 magnetization -1.6430250
augmentation part -7.8244419 magnetization -1.5791552
Broyden mixing:
rms(total) = 0.99919E+01 rms(broyden)= 0.99918E+01
rms(prec ) = 0.10045E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
2.0972 1.4798 1.4064 0.8844 0.8476 0.8476 0.5567 0.5567 0.4462 0.8311
0.8311 0.8207 0.8207 0.6303 0.6303 0.6215 0.6215 0.3767 0.3767 0.4120
0.4120 0.2045 0.2045 0.4766 0.4766 0.0016 0.4147 0.3300 0.3300 0.3554
0.3554 0.2855 0.2855 0.3410 0.3410 0.2773 0.2264 0.2264 0.1170 0.1170
0.1088 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.14679189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.12084896
PAW double counting = 4429600.19932577 -4429051.80822892
entropy T*S EENTRO = 0.01332253
eigenvalues EBANDS = -709.93382387
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.69711967 eV
energy without entropy = 1168.68379714 energy(sigma->0) = 1168.69267883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5512737E+01 (-0.2453776E+01)
number of electron 135.9999971 magnetization -1.9175202
augmentation part -7.8155590 magnetization -2.4099304
Broyden mixing:
rms(total) = 0.10518E+02 rms(broyden)= 0.10518E+02
rms(prec ) = 0.10564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
2.0923 1.4700 1.4700 0.8207 0.8478 0.8478 0.5462 0.5462 0.4489 0.7958
0.7958 0.7792 0.7792 0.7549 0.7549 0.5892 0.5892 0.3653 0.3653 0.4386
0.4386 0.5198 0.5198 0.2171 0.2171 0.0015 0.2809 0.2809 0.3782 0.3782
0.4071 0.4071 0.3331 0.3331 0.2848 0.2848 0.3482 0.2893 0.1179 0.1179
0.1125 0.1869 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.43970683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.92194216
PAW double counting = 4335614.54114697 -4335066.06552432
entropy T*S EENTRO = 0.00884531
eigenvalues EBANDS = -711.40712739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1174.20985660 eV
energy without entropy = 1174.20101129 energy(sigma->0) = 1174.20690816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7379983E+01 (-0.9853248E+00)
number of electron 135.9999972 magnetization -2.1230119
augmentation part -7.8353647 magnetization -2.8071029
Broyden mixing:
rms(total) = 0.13008E+02 rms(broyden)= 0.13008E+02
rms(prec ) = 0.13042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
2.1008 1.4646 1.4646 0.6695 0.8106 0.8106 0.8843 0.8843 0.5540 0.5540
0.4225 0.8517 0.8517 0.7388 0.7388 0.6115 0.6115 0.4948 0.4948 0.3789
0.3789 0.2330 0.2330 0.4285 0.4285 0.3448 0.3448 0.0106 0.4659 0.4659
0.3635 0.3635 0.3760 0.3594 0.3594 0.2418 0.2418 0.1125 0.1125 0.1219
0.2688 0.2688 0.2814 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.90880537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.37356107
PAW double counting = 4388368.34919898 -4387819.86301854
entropy T*S EENTRO = 0.02135582
eigenvalues EBANDS = -714.12949507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1181.58983978 eV
energy without entropy = 1181.56848395 energy(sigma->0) = 1181.58272117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.9330574E+01 (-0.5467893E+00)
number of electron 135.9999972 magnetization -1.5053863
augmentation part -7.8353424 magnetization -2.3191949
Broyden mixing:
rms(total) = 0.14070E+02 rms(broyden)= 0.14070E+02
rms(prec ) = 0.14110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
1.7987 1.7987 1.2555 1.2555 0.6834 0.6834 0.6609 0.6609 0.4084 0.4084
0.3477 0.3477 0.7006 0.7006 0.5074 0.5074 0.2868 0.2868 0.1890 0.6756
0.5279 0.5279 0.2819 0.2819 0.0121 0.3750 0.3750 0.4595 0.4198 0.4198
0.1331 0.1331 0.1343 0.1343 0.3193 0.3193 0.3632 0.3178 0.3178 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2389.87337522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.28887521
PAW double counting = 4448688.17042801 -4448139.72039512
entropy T*S EENTRO = 0.03077600
eigenvalues EBANDS = -713.89230999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.92041347 eV
energy without entropy = 1190.88963748 energy(sigma->0) = 1190.91015481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.9602727E+01 (-0.3892016E+01)
number of electron 135.9999972 magnetization -1.5188643
augmentation part -7.8356812 magnetization -2.5907700
Broyden mixing:
rms(total) = 0.14800E+02 rms(broyden)= 0.14800E+02
rms(prec ) = 0.14850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.6779 1.6779 1.4060 1.4060 0.6562 0.6562 0.3555 0.3555 0.4054 0.4054
0.5180 0.5180 0.6696 0.6696 0.7406 0.7406 0.5741 0.5741 0.3032 0.3032
0.6064 0.3087 0.3087 0.4844 0.4844 0.0070 0.1915 0.1915 0.3922 0.3922
0.0825 0.0825 0.4225 0.1403 0.3840 0.2559 0.2559 0.3197 0.3197 0.2692
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.65742750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41625833
PAW double counting = 4258816.78023414 -4258268.17527014
entropy T*S EENTRO = 0.00294295
eigenvalues EBANDS = -710.71069998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1181.31768616 eV
energy without entropy = 1181.31474320 energy(sigma->0) = 1181.31670517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1098291E+00 (-0.2684661E+00)
number of electron 135.9999972 magnetization -1.6938937
augmentation part -7.8563777 magnetization -2.7539815
Broyden mixing:
rms(total) = 0.13785E+02 rms(broyden)= 0.13785E+02
rms(prec ) = 0.13838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
1.7920 1.6556 1.6556 1.2777 0.7048 0.7048 0.7593 0.7593 0.4074 0.4074
0.7654 0.7654 0.4351 0.4351 0.5718 0.5718 0.4616 0.4616 0.2487 0.2487
0.5758 0.4971 0.4971 0.3290 0.3290 0.4062 0.4062 0.4561 0.0124 0.1850
0.1850 0.0902 0.0902 0.0887 0.2220 0.2220 0.3407 0.3407 0.2852 0.2774
0.2985 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.57811147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25664319
PAW double counting = 4266650.09505710 -4266101.49338849
entropy T*S EENTRO = 0.00095643
eigenvalues EBANDS = -711.05417833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1181.20785706 eV
energy without entropy = 1181.20690063 energy(sigma->0) = 1181.20753825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5466222E+01 (-0.2960437E+00)
number of electron 135.9999971 magnetization -1.6364617
augmentation part -7.8384655 magnetization -2.6856861
Broyden mixing:
rms(total) = 0.13638E+02 rms(broyden)= 0.13638E+02
rms(prec ) = 0.13684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
1.8171 1.8171 1.3995 1.3995 0.6376 0.6376 0.6424 0.6424 0.8046 0.8046
0.4168 0.6579 0.6579 0.4110 0.4110 0.7551 0.7551 0.4578 0.4578 0.2198
0.2198 0.5952 0.3301 0.3301 0.4273 0.4273 0.4744 0.4744 0.4799 0.0093
0.1609 0.1609 0.0906 0.0906 0.2357 0.2357 0.1516 0.3425 0.3425 0.2884
0.2884 0.3150 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2389.40781202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.72579621
PAW double counting = 4342584.57884110 -4342035.99517736
entropy T*S EENTRO = 0.01296171
eigenvalues EBANDS = -713.28310310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1186.67407913 eV
energy without entropy = 1186.66111742 energy(sigma->0) = 1186.66975856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1375357E+02 (-0.9815840E+00)
number of electron 135.9999973 magnetization -1.1946185
augmentation part -7.8417262 magnetization -2.0557767
Broyden mixing:
rms(total) = 0.13149E+02 rms(broyden)= 0.13149E+02
rms(prec ) = 0.13196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5358
1.8339 1.8339 1.4604 1.4604 0.6380 0.6380 0.8873 0.8873 0.6269 0.6269
0.4175 0.4706 0.4706 0.6870 0.6870 0.7207 0.7207 0.6819 0.6819 0.4646
0.4646 0.2563 0.2563 0.0084 0.2860 0.2860 0.4097 0.4097 0.4502 0.4502
0.2003 0.2003 0.1092 0.1092 0.1227 0.2607 0.2607 0.3274 0.3274 0.2827
0.2827 0.2348 0.3720 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2399.15065258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.79893285
PAW double counting = 4149189.03975637 -4148640.47090318
entropy T*S EENTRO = 0.06194811
eigenvalues EBANDS = -707.25487476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1172.92050612 eV
energy without entropy = 1172.85855801 energy(sigma->0) = 1172.89985675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8675221E+01 (-0.1833688E+01)
number of electron 135.9999977 magnetization -0.9793849
augmentation part -7.9454657 magnetization -2.1977898
Broyden mixing:
rms(total) = 0.10990E+02 rms(broyden)= 0.10990E+02
rms(prec ) = 0.11043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.0030 1.8212 1.1966 1.1966 0.7743 0.7743 0.9401 0.7866 0.7866 0.4692
0.4692 0.2820 0.7438 0.5830 0.5830 0.3958 0.3958 0.6226 0.5533 0.5533
0.1355 0.1355 0.0679 0.5010 0.3964 0.3964 0.2864 0.2864 0.2125 0.2125
0.0663 0.1137 0.1137 0.3168 0.3168 0.3737 0.3737 0.2137 0.3160 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2405.79533381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.61801005
PAW double counting = 3877092.96897905 -3876544.37328892
entropy T*S EENTRO = 0.01199268
eigenvalues EBANDS = -702.44321841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1164.24528555 eV
energy without entropy = 1164.23329287 energy(sigma->0) = 1164.24128799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1761883E+02 (-0.3828840E+01)
number of electron 135.9999976 magnetization -0.7171648
augmentation part -7.9103693 magnetization -1.4071566
Broyden mixing:
rms(total) = 0.10924E+02 rms(broyden)= 0.10924E+02
rms(prec ) = 0.10978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
2.1167 1.8131 1.2575 1.2575 0.7887 0.7887 1.0052 0.7840 0.7840 0.4673
0.4673 0.2284 0.4200 0.4200 0.6988 0.6988 0.5375 0.5375 0.1982 0.1982
0.5796 0.5796 0.0650 0.4701 0.4701 0.3090 0.3090 0.1119 0.1119 0.0805
0.1914 0.1914 0.3301 0.3301 0.4338 0.2211 0.2211 0.3683 0.3471 0.3471
0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2402.38007380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82137492
PAW double counting = 3876182.18531112 -3875633.48057374
entropy T*S EENTRO = -0.00443988
eigenvalues EBANDS = -700.12889634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1181.86411746 eV
energy without entropy = 1181.86855734 energy(sigma->0) = 1181.86559742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7235610E+01 (-0.1052232E+01)
number of electron 135.9999975 magnetization -0.2954448
augmentation part -7.8956350 magnetization -0.9234918
Broyden mixing:
rms(total) = 0.11733E+02 rms(broyden)= 0.11733E+02
rms(prec ) = 0.11787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.1803 1.8083 1.4425 1.4425 0.8313 0.8313 1.0463 0.8069 0.8069 0.4728
0.4728 0.2891 0.6255 0.6255 0.6739 0.6739 0.5342 0.5342 0.3748 0.3748
0.5331 0.5331 0.1889 0.1889 0.0561 0.3491 0.3491 0.1485 0.1485 0.2412
0.2412 0.1257 0.1257 0.1018 0.2644 0.2644 0.4403 0.3414 0.3414 0.3829
0.3608 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2404.20945428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.27351460
PAW double counting = 3734201.10485793 -3733652.28851296
entropy T*S EENTRO = 0.03505073
eigenvalues EBANDS = -695.76286473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1189.09972711 eV
energy without entropy = 1189.06467638 energy(sigma->0) = 1189.08804353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6063629E+01 (-0.9639389E+00)
number of electron 135.9999975 magnetization -0.2908031
augmentation part -7.9175645 magnetization -1.6943567
Broyden mixing:
rms(total) = 0.13599E+02 rms(broyden)= 0.13599E+02
rms(prec ) = 0.13635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
2.1497 1.8075 1.4305 1.4305 0.8622 0.8622 1.0432 0.8075 0.8075 0.4214
0.4553 0.4553 0.3560 0.3560 0.5561 0.5561 0.6131 0.6131 0.6750 0.6750
0.4274 0.4274 0.5369 0.5369 0.5437 0.1003 0.1003 0.0339 0.2933 0.2933
0.1661 0.1661 0.0683 0.2509 0.2509 0.1438 0.1824 0.1824 0.3231 0.3231
0.3583 0.3123 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.34186107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.95108484
PAW double counting = 3601161.53452122 -3600612.71571784
entropy T*S EENTRO = 0.01323416
eigenvalues EBANDS = -688.86990066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.16335597 eV
energy without entropy = 1195.15012181 energy(sigma->0) = 1195.15894459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4048683E+00 (-0.2000998E+00)
number of electron 135.9999977 magnetization -0.2933429
augmentation part -7.9504005 magnetization -1.6961064
Broyden mixing:
rms(total) = 0.13485E+02 rms(broyden)= 0.13485E+02
rms(prec ) = 0.13521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5333
2.2031 1.7817 1.4190 1.4190 0.8577 0.8577 1.1112 0.4582 0.8066 0.8066
0.4585 0.4585 0.6765 0.6765 0.6127 0.6127 0.5288 0.5288 0.3668 0.3668
0.4603 0.4603 0.5382 0.5382 0.5093 0.0879 0.0879 0.0589 0.0589 0.0033
0.2880 0.2880 0.1556 0.1556 0.2398 0.2398 0.1368 0.2436 0.2436 0.3857
0.3246 0.3246 0.3350 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.46919307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.05889488
PAW double counting = 3602084.29896640 -3601535.48223283
entropy T*S EENTRO = 0.01606735
eigenvalues EBANDS = -689.04039031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1194.75848767 eV
energy without entropy = 1194.74242033 energy(sigma->0) = 1194.75313189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.3025736E-01 (-0.1542710E-01)
number of electron 135.9999977 magnetization -0.6504461
augmentation part -7.9489954 magnetization -2.0549725
Broyden mixing:
rms(total) = 0.13365E+02 rms(broyden)= 0.13365E+02
rms(prec ) = 0.13401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4969
2.0595 1.8311 1.2224 1.0559 1.0559 0.6786 0.6786 0.7320 0.7320 0.3949
0.3949 0.7469 0.2454 0.4912 0.4912 0.5253 0.5253 0.5602 0.5589 0.5589
0.3385 0.3385 0.3165 0.3165 0.0535 0.0397 0.0397 0.1952 0.1952 0.1155
0.1155 0.0216 0.2562 0.2562 0.3597 0.3597 0.2802 0.2802 0.2692 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.44126816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.01146493
PAW double counting = 3603494.74795463 -3602945.93004017
entropy T*S EENTRO = 0.01664321
eigenvalues EBANDS = -689.08724456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1194.78874503 eV
energy without entropy = 1194.77210183 energy(sigma->0) = 1194.78319730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2141496E+02 (-0.4995907E+01)
number of electron 135.9999978 magnetization 0.0235745
augmentation part -7.9468663 magnetization -2.1175187
Broyden mixing:
rms(total) = 0.11218E+02 rms(broyden)= 0.11217E+02
rms(prec ) = 0.11266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5015
2.1044 1.7901 1.3185 0.7079 0.7079 0.8690 0.8690 0.8902 0.8902 0.7265
0.7265 0.4217 0.4217 0.2444 0.5964 0.5964 0.5189 0.5189 0.3363 0.3363
0.3601 0.3601 0.4607 0.4607 0.2543 0.2543 0.0515 0.0447 0.0846 0.0846
0.1610 0.1610 0.0246 0.3610 0.3610 0.3568 0.2618 0.2618 0.2185 0.2185
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2409.13563546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.81956282
PAW double counting = 3594826.33558174 -3594277.66042609
entropy T*S EENTRO = 0.03415608
eigenvalues EBANDS = -694.87449325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1173.37378521 eV
energy without entropy = 1173.33962913 energy(sigma->0) = 1173.36239985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2757075E+01 (-0.2765963E+01)
number of electron 135.9999978 magnetization 0.5397247
augmentation part -7.9573196 magnetization -2.7748590
Broyden mixing:
rms(total) = 0.11302E+02 rms(broyden)= 0.11302E+02
rms(prec ) = 0.11337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
2.1135 1.7919 1.4319 1.0585 0.9820 0.9820 0.7183 0.7183 0.9391 0.4068
0.4068 0.2597 0.5706 0.5706 0.6576 0.5994 0.5994 0.3544 0.3544 0.3816
0.3816 0.5342 0.2539 0.2539 0.0447 0.0447 0.0707 0.0707 0.0283 0.2145
0.2145 0.0865 0.4215 0.4215 0.3735 0.3735 0.4154 0.2808 0.2808 0.1624
0.2184 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2405.80302021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.65178813
PAW double counting = 3660444.64047112 -3659896.01170318
entropy T*S EENTRO = -0.02231244
eigenvalues EBANDS = -700.02910236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1170.61670981 eV
energy without entropy = 1170.63902225 energy(sigma->0) = 1170.62414729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4777731E+00 (-0.6022606E+00)
number of electron 135.9999978 magnetization 0.5968198
augmentation part -7.9811512 magnetization -2.8826119
Broyden mixing:
rms(total) = 0.13081E+02 rms(broyden)= 0.13081E+02
rms(prec ) = 0.13110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
2.2047 1.7961 1.4007 1.0330 1.0330 0.7247 0.7247 0.9960 0.9722 0.4284
0.4284 0.2533 0.6838 0.4975 0.4975 0.6077 0.6077 0.5118 0.5118 0.3712
0.3712 0.5177 0.4527 0.4527 0.2416 0.2416 0.0508 0.0312 0.0647 0.0647
0.2732 0.2732 0.0184 0.0813 0.0813 0.3568 0.3568 0.3430 0.2189 0.2189
0.2556 0.2556 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2405.74283760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.55230338
PAW double counting = 3674943.30464227 -3674394.71945042
entropy T*S EENTRO = -0.00215564
eigenvalues EBANDS = -700.64312356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1170.13893669 eV
energy without entropy = 1170.14109233 energy(sigma->0) = 1170.13965524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1720403E+00 (-0.9989369E-01)
number of electron 135.9999979 magnetization 0.4944620
augmentation part -7.9846082 magnetization -2.7697823
Broyden mixing:
rms(total) = 0.13545E+02 rms(broyden)= 0.13545E+02
rms(prec ) = 0.13574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
2.1987 1.8016 1.3750 1.0442 1.0442 1.0623 0.7509 0.7509 0.9062 0.3467
0.3467 0.2295 0.2295 0.6928 0.5103 0.5103 0.6242 0.6242 0.3710 0.3710
0.5101 0.5101 0.5100 0.4550 0.4550 0.0446 0.0489 0.0778 0.0778 0.2511
0.2511 0.0212 0.1310 0.1310 0.2790 0.2790 0.3311 0.3311 0.3727 0.3145
0.3145 0.3015 0.1485 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2406.50925106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.45136974
PAW double counting = 3667306.28758155 -3666757.71318892
entropy T*S EENTRO = -0.01744358
eigenvalues EBANDS = -700.12359686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1169.96689639 eV
energy without entropy = 1169.98433997 energy(sigma->0) = 1169.97271092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1650265E+01 (-0.6458611E-01)
number of electron 135.9999978 magnetization 0.3648941
augmentation part -7.9829655 magnetization -2.9147659
Broyden mixing:
rms(total) = 0.13816E+02 rms(broyden)= 0.13816E+02
rms(prec ) = 0.13844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
1.7970 1.7970 1.2973 1.0012 1.0012 0.6221 0.6221 0.7469 0.7469 0.2944
0.4028 0.4028 0.5120 0.5120 0.6634 0.6634 0.5613 0.5613 0.3594 0.3594
0.4757 0.4757 0.4367 0.4367 0.1370 0.1370 0.0745 0.0620 0.0620 0.0140
0.0315 0.2603 0.2603 0.1913 0.1913 0.1709 0.2691 0.2691 0.3292 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2405.54749564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.01438048
PAW double counting = 3699111.97834342 -3698563.41784101
entropy T*S EENTRO = -0.00900023
eigenvalues EBANDS = -701.16715991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.31663116 eV
energy without entropy = 1168.32563139 energy(sigma->0) = 1168.31963123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7101200E+00 (-0.1254001E+01)
number of electron 135.9999977 magnetization 0.2591392
augmentation part -7.9715673 magnetization -3.6161053
Broyden mixing:
rms(total) = 0.13778E+02 rms(broyden)= 0.13778E+02
rms(prec ) = 0.13798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4915
1.7700 1.7700 1.3211 1.0293 1.0293 0.8084 0.8084 0.6068 0.6068 0.4162
0.4162 0.2867 0.7345 0.4810 0.4810 0.5840 0.5840 0.5616 0.5616 0.5667
0.3724 0.3724 0.4518 0.4518 0.1013 0.1655 0.1655 0.4527 0.0360 0.0360
0.0354 0.2568 0.2568 0.2608 0.2608 0.3072 0.3072 0.1739 0.0994 0.0959
0.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2398.42397881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.62986229
PAW double counting = 3905933.91213323 -3905385.33382011
entropy T*S EENTRO = 0.01718558
eigenvalues EBANDS = -707.42931145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1167.60651116 eV
energy without entropy = 1167.58932558 energy(sigma->0) = 1167.60078263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4390286E+00 (-0.4898581E+00)
number of electron 135.9999976 magnetization 0.2610885
augmentation part -7.9583508 magnetization -3.8829586
Broyden mixing:
rms(total) = 0.12656E+02 rms(broyden)= 0.12656E+02
rms(prec ) = 0.12674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
1.8489 1.7171 1.0514 1.0363 1.0363 0.8759 0.8759 0.4779 0.4779 0.6018
0.6018 0.2985 0.6383 0.6383 0.6399 0.6399 0.4645 0.4645 0.5265 0.5265
0.4618 0.4618 0.4673 0.3803 0.3803 0.1046 0.1046 0.3059 0.3059 0.0334
0.0323 0.0323 0.0291 0.0291 0.2654 0.2654 0.1527 0.1527 0.2549 0.2549
0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.61321514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.95891034
PAW double counting = 3994652.36602586 -3994103.78242447
entropy T*S EENTRO = -0.02672322
eigenvalues EBANDS = -708.31143510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1167.16748260 eV
energy without entropy = 1167.19420582 energy(sigma->0) = 1167.17639034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.9425979E-01 (-0.5120279E-01)
number of electron 135.9999976 magnetization 0.2410564
augmentation part -7.9590532 magnetization -3.9067185
Broyden mixing:
rms(total) = 0.11811E+02 rms(broyden)= 0.11811E+02
rms(prec ) = 0.11830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
1.8194 1.7739 1.0814 1.0814 1.0587 0.8641 0.8641 0.4858 0.4858 0.5875
0.5875 0.5223 0.5223 0.6550 0.6550 0.6288 0.6288 0.2636 0.5121 0.5121
0.4873 0.4427 0.4427 0.3270 0.3270 0.2520 0.2520 0.3163 0.3163 0.2806
0.2806 0.2964 0.2964 0.0878 0.0999 0.0999 0.0355 0.0771 0.0771 0.1191
0.1191 0.0395 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.65482332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.98058524
PAW double counting = 3996269.17656417 -3995720.59397155
entropy T*S EENTRO = -0.02630479
eigenvalues EBANDS = -708.34182148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1167.07322281 eV
energy without entropy = 1167.09952760 energy(sigma->0) = 1167.08199107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1753194E-01 (-0.8791648E-02)
number of electron 135.9999976 magnetization 0.1659057
augmentation part -7.9565755 magnetization -3.9061369
Broyden mixing:
rms(total) = 0.11685E+02 rms(broyden)= 0.11685E+02
rms(prec ) = 0.11706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
1.8754 1.7717 1.0861 1.0861 1.0607 0.8920 0.8920 0.4478 0.6046 0.6046
0.4458 0.4458 0.4993 0.4993 0.6036 0.6036 0.6133 0.6133 0.6169 0.4133
0.4133 0.4897 0.4897 0.4816 0.4816 0.3090 0.3090 0.3028 0.3028 0.3632
0.3632 0.3032 0.3032 0.2941 0.1055 0.1055 0.0633 0.0633 0.0375 0.1463
0.1463 0.0486 0.0486 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.62225578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.92410194
PAW double counting = 3993767.95504520 -3993219.36270117
entropy T*S EENTRO = -0.03063027
eigenvalues EBANDS = -708.45383018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1167.05569087 eV
energy without entropy = 1167.08632114 energy(sigma->0) = 1167.06590096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3886351E+00 (-0.6750122E-01)
number of electron 135.9999976 magnetization 0.2262337
augmentation part -7.9506701 magnetization -3.5133012
Broyden mixing:
rms(total) = 0.11512E+02 rms(broyden)= 0.11512E+02
rms(prec ) = 0.11537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4896
1.8770 1.4233 1.4233 0.9605 0.9605 0.7581 0.7581 0.5775 0.5775 0.6642
0.6642 0.7499 0.7499 0.2485 0.3626 0.3626 0.6543 0.4299 0.4299 0.1300
0.5626 0.3667 0.3667 0.4620 0.4313 0.4313 0.0703 0.2575 0.2575 0.0348
0.0348 0.0240 0.0240 0.2673 0.2673 0.0874 0.1446 0.1939 0.1939 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2399.76546738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.32432807
PAW double counting = 3959133.81958368 -3958585.21066740
entropy T*S EENTRO = -0.04367461
eigenvalues EBANDS = -706.52528527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1167.44432596 eV
energy without entropy = 1167.48800057 energy(sigma->0) = 1167.45888416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9506705E+01 (-0.2442837E+01)
number of electron 135.9999975 magnetization 0.1485891
augmentation part -7.9361604 magnetization -2.5244611
Broyden mixing:
rms(total) = 0.11310E+02 rms(broyden)= 0.11310E+02
rms(prec ) = 0.11362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
1.9701 1.4271 1.4271 1.1352 0.6231 0.6231 0.8060 0.8060 0.7365 0.7365
0.6590 0.6590 0.3100 0.3100 0.6467 0.6467 0.3114 0.3114 0.4407 0.4407
0.4916 0.4916 0.5608 0.4680 0.4680 0.2330 0.2330 0.0479 0.0167 0.0167
0.0551 0.0551 0.2283 0.2283 0.0922 0.1199 0.2159 0.2159 0.4284 0.3938
0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2398.26651745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.87629094
PAW double counting = 4299382.88012489 -4298834.42965591
entropy T*S EENTRO = 0.00396102
eigenvalues EBANDS = -711.86816593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1157.93762070 eV
energy without entropy = 1157.93365968 energy(sigma->0) = 1157.93630036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6770955E+00 (-0.5781090E+00)
number of electron 135.9999973 magnetization 0.2648576
augmentation part -7.8959466 magnetization -2.4384671
Broyden mixing:
rms(total) = 0.10675E+02 rms(broyden)= 0.10675E+02
rms(prec ) = 0.10711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
1.9738 1.3739 1.3739 1.2592 0.3286 0.3286 0.8771 0.8771 0.7884 0.7884
0.6747 0.6747 0.6910 0.6910 0.5297 0.5297 0.3915 0.3915 0.6309 0.6309
0.3644 0.3644 0.4458 0.4458 0.5368 0.4773 0.4773 0.1668 0.1668 0.0483
0.0166 0.0166 0.0739 0.0739 0.0887 0.0887 0.2271 0.2271 0.2252 0.2252
0.3428 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.77461423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.81532654
PAW double counting = 4347540.42661541 -4346992.03266651
entropy T*S EENTRO = 0.04136649
eigenvalues EBANDS = -711.72482342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.61471621 eV
energy without entropy = 1158.57334972 energy(sigma->0) = 1158.60092738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6599848E+00 (-0.1927999E+00)
number of electron 135.9999972 magnetization 0.3345352
augmentation part -7.8777296 magnetization -2.3034316
Broyden mixing:
rms(total) = 0.11254E+02 rms(broyden)= 0.11254E+02
rms(prec ) = 0.11286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
1.9672 1.4436 1.2982 1.0956 1.0956 1.0042 0.8105 0.8105 0.7002 0.7002
0.2640 0.2640 0.5074 0.5074 0.6304 0.6304 0.4898 0.4898 0.2529 0.2529
0.4768 0.4768 0.6204 0.4981 0.4981 0.5510 0.5272 0.4778 0.2858 0.2858
0.0443 0.0173 0.0173 0.0738 0.0738 0.0936 0.0936 0.2037 0.2037 0.2693
0.2693 0.3447 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.32872611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.53900630
PAW double counting = 4390456.34132702 -4389908.03878350
entropy T*S EENTRO = 0.01186479
eigenvalues EBANDS = -711.66613987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.27470104 eV
energy without entropy = 1159.26283624 energy(sigma->0) = 1159.27074610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1931842E+00 (-0.1348593E+00)
number of electron 135.9999972 magnetization 0.3756152
augmentation part -7.8657811 magnetization -2.2651044
Broyden mixing:
rms(total) = 0.10391E+02 rms(broyden)= 0.10391E+02
rms(prec ) = 0.10415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5310
1.9928 1.4164 1.4164 1.1736 1.1736 0.4540 0.9189 0.9189 0.6285 0.6285
0.8585 0.7634 0.7634 0.6771 0.6771 0.3481 0.3481 0.6755 0.4617 0.4617
0.5488 0.5488 0.1122 0.4543 0.4543 0.5527 0.5527 0.4794 0.4794 0.0456
0.2337 0.2337 0.0284 0.0284 0.0209 0.0359 0.0919 0.0919 0.1885 0.1885
0.2553 0.2553 0.3857 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.82790820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.84096373
PAW double counting = 4413940.60704515 -4413392.35230990
entropy T*S EENTRO = 0.00268979
eigenvalues EBANDS = -711.00120132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.08151680 eV
energy without entropy = 1159.07882701 energy(sigma->0) = 1159.08062020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4372688E+00 (-0.3746215E+00)
number of electron 135.9999972 magnetization 0.5212506
augmentation part -7.8531578 magnetization -1.9660176
Broyden mixing:
rms(total) = 0.94580E+01 rms(broyden)= 0.94580E+01
rms(prec ) = 0.94890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
2.0666 1.3336 1.3336 1.1868 1.1868 1.0984 0.6518 0.6518 0.7254 0.7254
0.7614 0.7614 0.6899 0.6899 0.2381 0.2381 0.4434 0.4434 0.6027 0.3059
0.3059 0.5074 0.5074 0.4560 0.4560 0.3560 0.3560 0.3507 0.3507 0.2546
0.2546 0.0601 0.0601 0.0268 0.0268 0.0889 0.0889 0.1969 0.0448 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2399.29937837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.44341832
PAW double counting = 4354395.51886315 -4353847.24678139
entropy T*S EENTRO = -0.03845083
eigenvalues EBANDS = -709.46621362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.51878563 eV
energy without entropy = 1159.55723646 energy(sigma->0) = 1159.53160257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4542428E+00 (-0.1251876E+01)
number of electron 135.9999972 magnetization 0.0957652
augmentation part -7.8380207 magnetization -1.3145562
Broyden mixing:
rms(total) = 0.96690E+01 rms(broyden)= 0.96688E+01
rms(prec ) = 0.96736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5326
2.0654 1.3922 1.3922 1.2928 1.2928 0.8554 0.8554 0.7591 0.7591 0.5948
0.5948 0.7391 0.7391 0.7170 0.4663 0.4663 0.6564 0.2420 0.2420 0.1120
0.5255 0.5255 0.3108 0.3108 0.3544 0.3544 0.0362 0.0362 0.0238 0.0867
0.0867 0.0461 0.0825 0.2486 0.2486 0.2033 0.5217 0.4453 0.4453 0.3540
0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.75354328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.31968046
PAW double counting = 4416384.33341446 -4415836.14463728
entropy T*S EENTRO = -0.04187483
eigenvalues EBANDS = -717.59481516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.97302846 eV
energy without entropy = 1160.01490329 energy(sigma->0) = 1159.98698674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1627343E+01 (-0.9783406E+00)
number of electron 135.9999971 magnetization 0.0247746
augmentation part -7.7992227 magnetization -0.4756366
Broyden mixing:
rms(total) = 0.95111E+01 rms(broyden)= 0.95111E+01
rms(prec ) = 0.95163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
2.0743 1.3978 1.3493 1.2743 1.2743 0.9498 0.9498 0.8136 0.8136 0.7424
0.7424 0.5389 0.5389 0.2800 0.2800 0.5061 0.5061 0.6302 0.6302 0.5829
0.5829 0.1200 0.4075 0.4075 0.2853 0.2853 0.0167 0.0453 0.0453 0.0982
0.0982 0.0415 0.5096 0.4380 0.4380 0.3714 0.3395 0.3395 0.2508 0.2508
0.1079 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.69582798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.37172643
PAW double counting = 4411786.18267576 -4411237.95593874
entropy T*S EENTRO = -0.00769375
eigenvalues EBANDS = -722.29996889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.34568499 eV
energy without entropy = 1158.35337874 energy(sigma->0) = 1158.34824957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2574831E+00 (-0.1674071E+00)
number of electron 135.9999971 magnetization -0.0067958
augmentation part -7.7850251 magnetization -0.5283704
Broyden mixing:
rms(total) = 0.10070E+02 rms(broyden)= 0.10070E+02
rms(prec ) = 0.10074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
2.0028 1.4978 1.2728 1.2728 1.2906 0.9359 0.9359 0.8631 0.8631 0.7699
0.7699 0.5453 0.5453 0.6731 0.6731 0.3246 0.3246 0.5632 0.5632 0.1470
0.5585 0.3526 0.3526 0.5013 0.5013 0.4588 0.4588 0.3644 0.3644 0.2070
0.2070 0.0234 0.0450 0.0450 0.0062 0.0707 0.0707 0.1130 0.2303 0.2303
0.3990 0.3418 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.41864483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.03660868
PAW double counting = 4412346.86484262 -4411798.63701023
entropy T*S EENTRO = -0.00751770
eigenvalues EBANDS = -721.65605810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.60316810 eV
energy without entropy = 1158.61068580 energy(sigma->0) = 1158.60567400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1320824E+00 (-0.2748162E-01)
number of electron 135.9999971 magnetization 0.1092211
augmentation part -7.7885819 magnetization -0.2797351
Broyden mixing:
rms(total) = 0.99153E+01 rms(broyden)= 0.99153E+01
rms(prec ) = 0.99214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
2.0143 1.5922 1.2980 1.2268 1.2268 0.9282 0.9282 0.8936 0.8936 0.7755
0.7755 0.5015 0.5015 0.3754 0.3754 0.6538 0.6538 0.1403 0.6266 0.6266
0.4002 0.4002 0.5907 0.5279 0.5279 0.1366 0.1366 0.0279 0.0279 0.0217
0.0217 0.0584 0.0584 0.4939 0.4939 0.1417 0.2303 0.2303 0.3508 0.3508
0.3072 0.3072 0.3561 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.97087663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.87151493
PAW double counting = 4426907.98188425 -4426359.75580264
entropy T*S EENTRO = -0.00667046
eigenvalues EBANDS = -721.13593411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.73525050 eV
energy without entropy = 1158.74192096 energy(sigma->0) = 1158.73747399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5343074E-01 (-0.1410870E+00)
number of electron 135.9999971 magnetization 0.3150683
augmentation part -7.7819894 magnetization -0.4004349
Broyden mixing:
rms(total) = 0.10016E+02 rms(broyden)= 0.10016E+02
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
1.9511 1.3901 1.2783 1.1548 1.1548 0.8949 0.8949 0.8795 0.8795 0.5487
0.5487 0.7173 0.5626 0.5626 0.3314 0.3314 0.5487 0.5487 0.4194 0.4194
0.1172 0.1901 0.1901 0.0585 0.0585 0.0232 0.0364 0.0364 0.0663 0.1310
0.5156 0.5156 0.4939 0.4939 0.2450 0.2450 0.4275 0.3465 0.3465 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2388.29224882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.10514343
PAW double counting = 4477055.27655200 -4476507.08334944
entropy T*S EENTRO = -0.00935651
eigenvalues EBANDS = -720.59879905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.68181976 eV
energy without entropy = 1158.69117627 energy(sigma->0) = 1158.68493860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5357576E+00 (-0.1598326E+00)
number of electron 135.9999971 magnetization 0.2951419
augmentation part -7.7848007 magnetization 0.3195122
Broyden mixing:
rms(total) = 0.90563E+01 rms(broyden)= 0.90563E+01
rms(prec ) = 0.90648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
1.9563 1.2649 1.2649 1.2335 1.2335 0.8001 0.8001 0.8856 0.8856 0.8399
0.8399 0.5441 0.5441 0.6459 0.6459 0.7107 0.3327 0.3327 0.3947 0.3947
0.1151 0.0313 0.0550 0.0550 0.1641 0.1641 0.0382 0.0382 0.0659 0.1286
0.5525 0.5077 0.5077 0.4403 0.4403 0.2195 0.4263 0.3240 0.3240 0.3515
0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.17490398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.72042547
PAW double counting = 4492324.54575883 -4491776.34197000
entropy T*S EENTRO = -0.01210426
eigenvalues EBANDS = -721.64445794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.14606218 eV
energy without entropy = 1158.15816645 energy(sigma->0) = 1158.15009694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7849633E+00 (-0.1371441E+00)
number of electron 135.9999971 magnetization 0.2456767
augmentation part -7.7950416 magnetization 0.5010829
Broyden mixing:
rms(total) = 0.87077E+01 rms(broyden)= 0.87077E+01
rms(prec ) = 0.87134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
1.9467 1.2591 1.2591 1.2767 0.9742 0.9742 1.1400 1.0093 1.0093 0.8645
0.8645 0.7585 0.4332 0.4332 0.6180 0.6180 0.5954 0.4434 0.4434 0.3888
0.3888 0.5087 0.5087 0.4705 0.4705 0.1197 0.1674 0.1674 0.0700 0.0700
0.0305 0.0335 0.0335 0.0659 0.1847 0.1847 0.1954 0.4191 0.4145 0.3332
0.3332 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.97298310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.45469984
PAW double counting = 4511411.73757432 -4510863.54373959
entropy T*S EENTRO = -0.01199064
eigenvalues EBANDS = -720.31730065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.93102551 eV
energy without entropy = 1158.94301615 energy(sigma->0) = 1158.93502239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8517113E+00 (-0.2261043E+00)
number of electron 135.9999972 magnetization 0.2308113
augmentation part -7.8029781 magnetization 0.4281507
Broyden mixing:
rms(total) = 0.81611E+01 rms(broyden)= 0.81611E+01
rms(prec ) = 0.81718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
2.0112 1.3510 1.0397 1.0397 1.2245 1.2245 1.1244 1.0425 1.0425 0.9720
0.5558 0.5558 0.8464 0.2089 0.2089 0.6831 0.4793 0.4793 0.5862 0.5862
0.5431 0.5431 0.0754 0.2330 0.2330 0.0802 0.0802 0.0216 0.0575 0.0575
0.0639 0.3050 0.3050 0.1809 0.5502 0.3244 0.3244 0.2905 0.4709 0.4210
0.4210 0.3584 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2388.82418064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.11751723
PAW double counting = 4538803.38259452 -4538255.20640950
entropy T*S EENTRO = 0.00045997
eigenvalues EBANDS = -718.94637531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.78273682 eV
energy without entropy = 1159.78227685 energy(sigma->0) = 1159.78258350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.7364991E+00 (-0.3348396E+00)
number of electron 135.9999972 magnetization 0.2843572
augmentation part -7.8067921 magnetization 0.0663110
Broyden mixing:
rms(total) = 0.76425E+01 rms(broyden)= 0.76424E+01
rms(prec ) = 0.76505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5480
2.0036 1.2748 1.2748 1.0219 1.0219 1.1835 1.1835 1.0331 1.0331 0.5557
0.5557 0.8714 0.8714 0.6756 0.6756 0.5529 0.5529 0.1563 0.1563 0.6594
0.6594 0.3815 0.3815 0.2556 0.2556 0.1419 0.1419 0.0476 0.0157 0.0761
0.0761 0.0620 0.0869 0.4351 0.4351 0.2405 0.4781 0.4781 0.3198 0.3198
0.3501 0.3501 0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.61170730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58923423
PAW double counting = 4606428.36712805 -4605880.19488659
entropy T*S EENTRO = 0.03349910
eigenvalues EBANDS = -716.97972811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1160.51923594 eV
energy without entropy = 1160.48573684 energy(sigma->0) = 1160.50806957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.1617092E+00 (-0.1862805E+00)
number of electron 135.9999972 magnetization 0.7172211
augmentation part -7.8141362 magnetization 0.8843028
Broyden mixing:
rms(total) = 0.65786E+01 rms(broyden)= 0.65785E+01
rms(prec ) = 0.65870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
1.4823 1.3564 1.3564 1.1346 1.0749 1.0749 0.5514 0.5514 0.8388 0.8388
0.7688 0.7688 0.6590 0.6590 0.4330 0.4330 0.6861 0.6861 0.5883 0.5883
0.6140 0.6140 0.0989 0.2392 0.2392 0.0500 0.0500 0.0704 0.0704 0.0272
0.0947 0.2091 0.2091 0.4509 0.4509 0.4773 0.2466 0.3765 0.3765 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.28765878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.16994188
PAW double counting = 4640232.73990081 -4639684.59674198
entropy T*S EENTRO = 0.04188486
eigenvalues EBANDS = -717.54066290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1160.68094515 eV
energy without entropy = 1160.63906029 energy(sigma->0) = 1160.66698353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1822990E+01 (-0.1221485E+01)
number of electron 135.9999972 magnetization 0.8652062
augmentation part -7.8120877 magnetization 0.1245550
Broyden mixing:
rms(total) = 0.61695E+01 rms(broyden)= 0.61694E+01
rms(prec ) = 0.62204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5468
1.5616 1.3910 1.3910 1.1309 1.1018 1.1018 0.5660 0.5660 0.8365 0.8365
0.7697 0.7697 0.6606 0.6606 0.4147 0.4147 0.0982 0.2400 0.2400 0.0474
0.0474 0.1092 0.1092 0.0202 0.6678 0.6678 0.5809 0.5809 0.6236 0.6236
0.0777 0.2129 0.2129 0.4434 0.4434 0.5043 0.2312 0.3546 0.3546 0.4141
0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2388.43165163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.19359672
PAW double counting = 4518473.70875303 -4517925.54739806
entropy T*S EENTRO = 0.00064004
eigenvalues EBANDS = -720.17295651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.85795517 eV
energy without entropy = 1158.85731513 energy(sigma->0) = 1158.85774182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3711289E+01 (-0.1119091E+01)
number of electron 135.9999973 magnetization 1.0230519
augmentation part -7.8368617 magnetization -0.4579042
Broyden mixing:
rms(total) = 0.65703E+01 rms(broyden)= 0.65703E+01
rms(prec ) = 0.65901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
1.6884 1.4194 1.4194 1.1271 1.1135 1.1135 0.5655 0.5655 0.8682 0.8682
0.7422 0.7422 0.6124 0.6124 0.7130 0.7130 0.5857 0.5857 0.6231 0.6231
0.5670 0.5670 0.0991 0.4475 0.4475 0.0455 0.0455 0.1966 0.1966 0.0396
0.0396 0.1944 0.1944 0.0777 0.2224 0.2224 0.5048 0.2468 0.4072 0.4072
0.4082 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.15321055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.17494819
PAW double counting = 4597209.42675827 -4596661.28889956
entropy T*S EENTRO = -0.00178461
eigenvalues EBANDS = -717.73283599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.56924438 eV
energy without entropy = 1162.57102899 energy(sigma->0) = 1162.56983925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5694051E-01 (-0.2351786E+00)
number of electron 135.9999973 magnetization 0.9932760
augmentation part -7.8328064 magnetization -0.5305145
Broyden mixing:
rms(total) = 0.83033E+01 rms(broyden)= 0.83033E+01
rms(prec ) = 0.83280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
1.6882 1.4092 1.4092 1.1156 1.1156 1.1221 0.5628 0.5628 0.9018 0.9018
0.8034 0.8034 0.6027 0.6027 0.7375 0.7375 0.6370 0.6370 0.2422 0.2422
0.0964 0.0792 0.0428 0.0848 0.0848 0.0220 0.0220 0.6184 0.6184 0.5621
0.5621 0.2169 0.2169 0.3241 0.3241 0.3851 0.3851 0.5093 0.2345 0.4109
0.4109 0.3255 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.30644371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.82233564
PAW double counting = 4629128.58831077 -4628580.49434108
entropy T*S EENTRO = -0.02066864
eigenvalues EBANDS = -717.92638284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.51230387 eV
energy without entropy = 1162.53297251 energy(sigma->0) = 1162.51919342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2038578E+00 (-0.5899436E-01)
number of electron 135.9999973 magnetization 0.9041200
augmentation part -7.8317825 magnetization -0.6008609
Broyden mixing:
rms(total) = 0.88350E+01 rms(broyden)= 0.88350E+01
rms(prec ) = 0.88591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5620
1.7263 1.4425 1.4425 1.1749 1.1749 0.9782 0.9782 0.5830 0.5830 1.0862
0.3449 0.3449 0.6429 0.6429 0.7233 0.7233 0.7576 0.7576 0.0947 0.0428
0.0428 0.2294 0.2294 0.0325 0.0709 0.0709 0.6203 0.6203 0.6284 0.5917
0.5917 0.2202 0.2202 0.3531 0.3531 0.2896 0.2896 0.4740 0.4740 0.5376
0.4655 0.4655 0.3411 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.25345322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.89566543
PAW double counting = 4636658.95888243 -4636110.85677084
entropy T*S EENTRO = -0.01425373
eigenvalues EBANDS = -717.71674256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.71616166 eV
energy without entropy = 1162.73041539 energy(sigma->0) = 1162.72091290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3514972E+00 (-0.8404378E-01)
number of electron 135.9999973 magnetization 1.1998280
augmentation part -7.8195307 magnetization -0.3424505
Broyden mixing:
rms(total) = 0.85192E+01 rms(broyden)= 0.85192E+01
rms(prec ) = 0.85418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
1.4658 1.4658 1.0824 1.0824 1.1044 1.1044 0.4389 0.4389 0.7456 0.7456
0.8640 0.7274 0.7274 0.7947 0.0915 0.1939 0.1939 0.0469 0.0469 0.0339
0.0047 0.3764 0.3764 0.0691 0.6589 0.6589 0.5647 0.5647 0.2546 0.2546
0.6464 0.6133 0.5485 0.4677 0.4677 0.2641 0.4086 0.4086 0.4628 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.60210171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.48505555
PAW double counting = 4663998.84431957 -4663450.73380879
entropy T*S EENTRO = -0.01478580
eigenvalues EBANDS = -716.13806831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.36466443 eV
energy without entropy = 1162.37945023 energy(sigma->0) = 1162.36959303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7966645E+00 (-0.6152701E+00)
number of electron 135.9999973 magnetization 1.2557038
augmentation part -7.8038246 magnetization -0.5694834
Broyden mixing:
rms(total) = 0.88281E+01 rms(broyden)= 0.88281E+01
rms(prec ) = 0.88824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.4369 1.4369 1.0975 1.0975 1.1072 1.1072 0.7424 0.7424 0.4143 0.4143
0.8280 0.8280 0.7882 0.7039 0.7039 0.0908 0.3681 0.3681 0.1925 0.1925
0.0278 0.0344 0.0344 0.0464 0.0464 0.6454 0.6454 0.5561 0.5561 0.2338
0.2338 0.5204 0.5204 0.5944 0.5511 0.2852 0.2852 0.3690 0.3690 0.4406
0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.07881403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.38563128
PAW double counting = 4679109.15353478 -4678561.01325160
entropy T*S EENTRO = -0.03937409
eigenvalues EBANDS = -717.96929984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.16132896 eV
energy without entropy = 1163.20070304 energy(sigma->0) = 1163.17445365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5321852E+00 (-0.2354901E+00)
number of electron 135.9999972 magnetization 1.1769081
augmentation part -7.7967794 magnetization -0.5475361
Broyden mixing:
rms(total) = 0.89265E+01 rms(broyden)= 0.89265E+01
rms(prec ) = 0.89567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
1.4356 1.4356 1.1867 1.1867 1.0156 1.0156 0.4216 0.4216 0.7631 0.7631
0.8766 0.8379 0.8379 0.7098 0.7098 0.5762 0.5762 0.6814 0.6814 0.0845
0.1847 0.1847 0.0644 0.0644 0.0146 0.0146 0.0516 0.3175 0.3175 0.6333
0.5398 0.5398 0.5505 0.3188 0.3188 0.4636 0.4636 0.3823 0.3823 0.2462
0.2462 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.31981415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.14211194
PAW double counting = 4710926.53497823 -4710378.40605275
entropy T*S EENTRO = -0.02639876
eigenvalues EBANDS = -717.50562189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.62914375 eV
energy without entropy = 1162.65554251 energy(sigma->0) = 1162.63794334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3481231E+00 (-0.7612119E-01)
number of electron 135.9999972 magnetization 1.3074440
augmentation part -7.8006479 magnetization -0.8883764
Broyden mixing:
rms(total) = 0.92980E+01 rms(broyden)= 0.92980E+01
rms(prec ) = 0.93279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5581
1.5817 1.5817 1.2216 0.9238 0.9238 0.4923 0.4923 1.0513 1.0513 0.9665
0.9665 0.8906 0.3999 0.3999 0.6819 0.6819 0.1015 0.2278 0.2278 0.7346
0.7346 0.5893 0.5893 0.0349 0.0349 0.0106 0.0708 0.0708 0.2780 0.2780
0.6292 0.6292 0.5163 0.5163 0.2272 0.2272 0.4207 0.4207 0.3271 0.3271
0.5320 0.5020 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.17367140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.35025569
PAW double counting = 4659286.75268770 -4658738.59813868
entropy T*S EENTRO = -0.04455204
eigenvalues EBANDS = -717.79921426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.28102065 eV
energy without entropy = 1162.32557269 energy(sigma->0) = 1162.29587133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5594640E-02 (-0.2866908E+00)
number of electron 135.9999972 magnetization 1.4105933
augmentation part -7.8072667 magnetization -0.5710529
Broyden mixing:
rms(total) = 0.92627E+01 rms(broyden)= 0.92627E+01
rms(prec ) = 0.92902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.6070 1.4249 1.4249 1.1530 1.1530 0.8963 0.8963 0.4939 0.4939 0.4930
0.4930 0.8897 0.8897 0.9099 0.6850 0.6850 0.7059 0.7059 0.7218 0.5826
0.5826 0.0741 0.0741 0.2355 0.2355 0.0204 0.0204 0.0262 0.0672 0.3435
0.3435 0.5128 0.5128 0.6261 0.5651 0.4197 0.4197 0.1950 0.2687 0.2687
0.2799 0.4891 0.4210 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2389.98579974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.89161099
PAW double counting = 4759998.32272540 -4759450.21618313
entropy T*S EENTRO = 0.00637422
eigenvalues EBANDS = -718.45424475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.27542601 eV
energy without entropy = 1162.26905180 energy(sigma->0) = 1162.27330128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1066114E+01 (-0.1236362E+00)
number of electron 135.9999972 magnetization 1.2465442
augmentation part -7.8125519 magnetization -0.9360943
Broyden mixing:
rms(total) = 0.97230E+01 rms(broyden)= 0.97230E+01
rms(prec ) = 0.97468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
1.3169 1.3169 1.0245 1.0245 1.2174 1.2174 0.7322 0.7322 0.4193 0.4193
0.8821 0.8821 0.7004 0.7004 0.7758 0.5194 0.5194 0.6198 0.6198 0.5862
0.5862 0.5603 0.5603 0.0798 0.2450 0.2450 0.3586 0.3586 0.0847 0.0847
0.0020 0.0391 0.0745 0.2265 0.2265 0.3044 0.3044 0.3907 0.3907 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2389.64234410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.05784445
PAW double counting = 4789772.37216066 -4789224.29571696
entropy T*S EENTRO = 0.00502082
eigenvalues EBANDS = -718.53390096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.34154001 eV
energy without entropy = 1163.33651919 energy(sigma->0) = 1163.33986640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6428803E+00 (-0.3625894E+00)
number of electron 135.9999971 magnetization 1.2632226
augmentation part -7.7988439 magnetization -0.8534265
Broyden mixing:
rms(total) = 0.10674E+02 rms(broyden)= 0.10674E+02
rms(prec ) = 0.10705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
1.3054 1.3054 1.2285 1.2285 0.5290 0.5290 0.7505 0.7505 0.8457 0.8457
0.5519 0.5519 0.8903 0.8903 0.1774 0.1774 0.0795 0.5459 0.5459 0.6778
0.6778 0.5086 0.5086 0.5686 0.5686 0.6035 0.5939 0.3657 0.3657 0.5136
0.0032 0.0365 0.0365 0.0719 0.2516 0.2516 0.2147 0.2147 0.3539 0.3539
0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.71038286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.71509592
PAW double counting = 4650280.86789566 -4649732.73511334
entropy T*S EENTRO = -0.01899178
eigenvalues EBANDS = -721.48381708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.69865969 eV
energy without entropy = 1162.71765147 energy(sigma->0) = 1162.70499028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5584875E+00 (-0.1413361E+00)
number of electron 135.9999971 magnetization 1.1019290
augmentation part -7.7876689 magnetization -1.5264774
Broyden mixing:
rms(total) = 0.10416E+02 rms(broyden)= 0.10416E+02
rms(prec ) = 0.10451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.3553 1.3553 1.2668 1.2668 0.6084 0.6084 0.7721 0.7721 0.9433 0.9433
0.3456 0.3456 0.8897 0.8897 0.4309 0.4309 0.5477 0.5477 0.7086 0.7086
0.4976 0.4976 0.5884 0.5884 0.5609 0.5609 0.0784 0.0729 0.0729 0.0027
0.0319 0.0991 0.5205 0.3225 0.3225 0.3460 0.3460 0.2091 0.2091 0.2355
0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.73620098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.10740901
PAW double counting = 4633327.54057975 -4632779.38602347
entropy T*S EENTRO = -0.02742448
eigenvalues EBANDS = -721.63751468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.14017215 eV
energy without entropy = 1162.16759663 energy(sigma->0) = 1162.14931364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1255626E+00 (-0.3539151E-01)
number of electron 135.9999971 magnetization 1.0817208
augmentation part -7.7851228 magnetization -1.5936740
Broyden mixing:
rms(total) = 0.10839E+02 rms(broyden)= 0.10839E+02
rms(prec ) = 0.10870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.4113 1.4113 0.8596 0.8596 1.2117 1.2117 0.6492 0.6492 0.9422 0.9422
0.4030 0.4030 0.9878 0.8900 0.8900 0.5053 0.5053 0.6725 0.5714 0.5714
0.5847 0.5847 0.5666 0.5666 0.0807 0.5108 0.4358 0.4358 0.3776 0.3776
0.1559 0.1559 0.0021 0.0720 0.0720 0.0324 0.2294 0.2294 0.3534 0.3534
0.2552 0.2552 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.80827273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.35913153
PAW double counting = 4599603.50447574 -4599055.31998318
entropy T*S EENTRO = -0.02385605
eigenvalues EBANDS = -721.47278769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.01460957 eV
energy without entropy = 1162.03846562 energy(sigma->0) = 1162.02256158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1024177E+00 (-0.1560852E-01)
number of electron 135.9999971 magnetization 1.0945587
augmentation part -7.7832404 magnetization -1.4417964
Broyden mixing:
rms(total) = 0.10753E+02 rms(broyden)= 0.10753E+02
rms(prec ) = 0.10782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
1.4187 1.4187 0.9595 0.9595 1.2293 1.2293 0.4025 0.4025 0.6336 0.6336
0.9432 0.9432 0.9525 0.9198 0.7582 0.7582 0.5137 0.5137 0.0941 0.0941
0.0571 0.5875 0.5875 0.3006 0.3006 0.0053 0.0359 0.0589 0.5827 0.5827
0.5735 0.5735 0.5175 0.4442 0.4442 0.3659 0.3659 0.3044 0.3044 0.2012
0.2012 0.2917 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.94729122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.34123876
PAW double counting = 4599681.22906138 -4599133.04867055
entropy T*S EENTRO = -0.02109259
eigenvalues EBANDS = -721.24790595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.11702731 eV
energy without entropy = 1162.13811990 energy(sigma->0) = 1162.12405818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1454671E+01 (-0.7773710E-01)
number of electron 135.9999971 magnetization 0.5379913
augmentation part -7.7848975 magnetization -2.3618433
Broyden mixing:
rms(total) = 0.10479E+02 rms(broyden)= 0.10479E+02
rms(prec ) = 0.10510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
1.4287 1.4287 0.9281 0.9281 0.3763 0.8841 0.8841 1.0147 0.9781 0.9781
0.9520 0.9520 0.2853 0.2853 0.7774 0.5834 0.5834 0.0059 0.0691 0.0691
0.0329 0.4764 0.4764 0.2457 0.2457 0.6017 0.5822 0.5822 0.5174 0.5174
0.4744 0.4744 0.2329 0.2329 0.3188 0.3188 0.2956 0.2956 0.3464 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.38825706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.40703989
PAW double counting = 4594147.42601940 -4593599.22713798
entropy T*S EENTRO = -0.02198797
eigenvalues EBANDS = -722.21340494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1160.66235656 eV
energy without entropy = 1160.68434453 energy(sigma->0) = 1160.66968588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2008445E+02 (-0.1428341E+02)
number of electron 135.9999971 magnetization 0.8367945
augmentation part -7.8397650 magnetization -1.7695872
Broyden mixing:
rms(total) = 0.99557E+01 rms(broyden)= 0.99555E+01
rms(prec ) = 0.99648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5446
1.4313 1.4313 0.9411 0.9411 0.8986 0.8986 1.0281 0.9621 0.9621 0.9167
0.9167 0.1969 0.3176 0.3176 0.7757 0.6041 0.6041 0.0061 0.0762 0.0762
0.4674 0.4674 0.6196 0.6196 0.5679 0.5450 0.5450 0.0582 0.2295 0.2295
0.2957 0.2957 0.4685 0.4685 0.3807 0.3807 0.3858 0.2170 0.2170 0.2835
0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.84372248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.07706493
PAW double counting = 4157530.04178538 -4156981.53618164
entropy T*S EENTRO = -0.01255515
eigenvalues EBANDS = -714.31961820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1180.74680800 eV
energy without entropy = 1180.75936315 energy(sigma->0) = 1180.75099305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2538319E+01 (-0.1731272E+01)
number of electron 135.9999973 magnetization 1.0431131
augmentation part -7.8824902 magnetization -0.8033100
Broyden mixing:
rms(total) = 0.94986E+01 rms(broyden)= 0.94986E+01
rms(prec ) = 0.95082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.3850 1.3850 0.9286 0.9286 0.9050 0.9050 0.3823 0.3823 1.0324 0.9497
0.9497 0.1846 0.9142 0.9142 0.7734 0.6309 0.6309 0.0055 0.0807 0.0807
0.0281 0.4585 0.4585 0.5634 0.5634 0.2271 0.2271 0.1587 0.2492 0.2492
0.6010 0.6010 0.5537 0.5020 0.5020 0.4052 0.4052 0.3811 0.3811 0.2875
0.2875 0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2386.37005238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85840265
PAW double counting = 4106280.69118369 -4105732.19514612
entropy T*S EENTRO = -0.01585316
eigenvalues EBANDS = -715.46076691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1183.28512748 eV
energy without entropy = 1183.30098064 energy(sigma->0) = 1183.29041186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5673523E+01 (-0.3904746E+00)
number of electron 135.9999973 magnetization 1.0677003
augmentation part -7.8712678 magnetization -0.8206902
Broyden mixing:
rms(total) = 0.96895E+01 rms(broyden)= 0.96895E+01
rms(prec ) = 0.96971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5473
1.0522 1.0522 1.1809 1.1809 1.1427 1.1073 0.8939 0.8939 0.9491 0.9491
0.4721 0.4721 0.8227 0.8227 0.7014 0.7014 0.1093 0.5325 0.5325 0.0105
0.0105 0.0831 0.0831 0.5188 0.5188 0.6232 0.6232 0.2351 0.2351 0.2094
0.2094 0.4004 0.4004 0.5193 0.5193 0.1906 0.5154 0.2803 0.2803 0.3586
0.3586 0.3916 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.12778094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.32414296
PAW double counting = 4117175.03652931 -4116626.59373503
entropy T*S EENTRO = -0.01460937
eigenvalues EBANDS = -713.51177571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1188.95865031 eV
energy without entropy = 1188.97325968 energy(sigma->0) = 1188.96352010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1356518E+01 (-0.9057793E-01)
number of electron 135.9999973 magnetization 1.0798955
augmentation part -7.8637079 magnetization -0.7630569
Broyden mixing:
rms(total) = 0.91808E+01 rms(broyden)= 0.91808E+01
rms(prec ) = 0.91892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5438
1.0568 1.0568 1.1613 1.1613 1.1656 1.1656 0.8945 0.8945 0.5178 0.5178
0.9645 0.9645 0.1593 0.8255 0.8255 0.7164 0.7164 0.4953 0.4953 0.0094
0.0094 0.0865 0.0865 0.5488 0.5488 0.6301 0.6301 0.1936 0.1936 0.2302
0.2302 0.1355 0.4061 0.4061 0.1956 0.5143 0.5143 0.2887 0.2887 0.3608
0.3608 0.5037 0.4002 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.65034981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.37344732
PAW double counting = 4125194.38527814 -4124645.93871150
entropy T*S EENTRO = -0.01339953
eigenvalues EBANDS = -712.58836711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.31516788 eV
energy without entropy = 1190.32856742 energy(sigma->0) = 1190.31963439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.3278044E+00 (-0.7832301E-02)
number of electron 135.9999973 magnetization 1.1238507
augmentation part -7.8660395 magnetization -0.7403461
Broyden mixing:
rms(total) = 0.89845E+01 rms(broyden)= 0.89845E+01
rms(prec ) = 0.89932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5188
0.8638 0.8638 1.1943 1.1943 0.9236 0.9236 1.0336 1.0336 0.3020 0.9981
0.4141 0.4141 0.7090 0.7090 0.4550 0.4550 0.5632 0.5632 0.6054 0.6054
0.5731 0.5731 0.5153 0.5153 0.0349 0.0729 0.0729 0.0225 0.3652 0.3652
0.1644 0.1644 0.1298 0.2586 0.2586 0.4680 0.4417 0.3257 0.3257 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2387.66390243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.61768884
PAW double counting = 4125966.88514694 -4125418.44533319
entropy T*S EENTRO = -0.01257392
eigenvalues EBANDS = -712.65245010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1189.98736347 eV
energy without entropy = 1189.99993739 energy(sigma->0) = 1189.99155477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.6307722E+01 (-0.2156819E+01)
number of electron 135.9999974 magnetization 1.1239324
augmentation part -7.8684145 magnetization 0.6450329
Broyden mixing:
rms(total) = 0.69451E+01 rms(broyden)= 0.69451E+01
rms(prec ) = 0.69592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.4239 0.8633 0.8633 1.0621 1.0621 0.9283 0.9283 1.0139 0.8104 0.8104
0.8859 0.4826 0.4826 0.1768 0.6783 0.5584 0.5584 0.5798 0.5798 0.5897
0.4327 0.4327 0.5023 0.5023 0.3633 0.3633 0.0384 0.0025 0.0823 0.0823
0.1756 0.1756 0.1337 0.2507 0.2507 0.4487 0.4487 0.4632 0.3359 0.3359
0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.79742782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.93293077
PAW double counting = 4265009.96902726 -4264461.41926622
entropy T*S EENTRO = -0.02056524
eigenvalues EBANDS = -705.99791658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1196.29508565 eV
energy without entropy = 1196.31565089 energy(sigma->0) = 1196.30194073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4176718E+00 (-0.3082704E+00)
number of electron 135.9999975 magnetization 1.0774031
augmentation part -7.8884205 magnetization 0.3227147
Broyden mixing:
rms(total) = 0.87318E+01 rms(broyden)= 0.87317E+01
rms(prec ) = 0.87462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
1.4244 0.7948 0.7948 0.9740 0.9740 1.0571 1.0571 1.0144 0.8149 0.8149
0.8643 0.4594 0.4594 0.1687 0.6965 0.4430 0.4430 0.5952 0.5952 0.5391
0.5391 0.0318 0.0002 0.0898 0.0898 0.0366 0.2667 0.2667 0.5674 0.5124
0.5124 0.4821 0.4821 0.3433 0.3433 0.1902 0.1902 0.4478 0.3175 0.3175
0.1535 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.79785830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.95861721
PAW double counting = 4264855.25979922 -4264306.71120345
entropy T*S EENTRO = -0.01838556
eigenvalues EBANDS = -706.39048585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.87741386 eV
energy without entropy = 1195.89579943 energy(sigma->0) = 1195.88354239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7306063E+00 (-0.1358532E+00)
number of electron 135.9999975 magnetization 0.9839743
augmentation part -7.8954596 magnetization 0.5564908
Broyden mixing:
rms(total) = 0.84599E+01 rms(broyden)= 0.84599E+01
rms(prec ) = 0.84731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
1.4123 0.8183 0.8183 0.3183 0.9493 0.9493 1.0553 1.0553 0.8295 0.8295
0.9520 0.9520 0.4485 0.4485 0.5026 0.5026 0.0483 0.0483 0.1071 0.1071
0.5505 0.5505 0.0002 0.3439 0.3439 0.5205 0.5205 0.6344 0.5853 0.5853
0.5360 0.5360 0.1455 0.1455 0.1070 0.3860 0.3860 0.2373 0.2373 0.4450
0.4875 0.3221 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2393.15596031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.33710667
PAW double counting = 4272106.78236542 -4271558.21844532
entropy T*S EENTRO = -0.01140397
eigenvalues EBANDS = -706.40680661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.14680755 eV
energy without entropy = 1195.15821152 energy(sigma->0) = 1195.15060887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1032245E+01 (-0.1094395E+00)
number of electron 135.9999975 magnetization 0.9006034
augmentation part -7.9032032 magnetization 0.7479208
Broyden mixing:
rms(total) = 0.82870E+01 rms(broyden)= 0.82870E+01
rms(prec ) = 0.82999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
1.4209 0.4256 1.0669 0.9570 0.9570 0.7261 0.7261 0.8548 0.8548 0.9510
0.9510 0.9195 0.4935 0.4935 0.1944 0.5010 0.5010 0.5631 0.5631 0.3535
0.3535 0.5135 0.5135 0.6111 0.6111 0.5955 0.5955 0.0427 0.1043 0.1043
0.0002 0.5089 0.5089 0.3834 0.3834 0.4444 0.0583 0.3212 0.2999 0.2417
0.2417 0.1631 0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2393.08536329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.59363586
PAW double counting = 4272948.18177101 -4272399.63750636
entropy T*S EENTRO = -0.02275381
eigenvalues EBANDS = -707.22211375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1194.11456295 eV
energy without entropy = 1194.13731676 energy(sigma->0) = 1194.12214756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3414776E+01 (-0.2456466E+01)
number of electron 135.9999975 magnetization 0.5098652
augmentation part -7.8345545 magnetization 0.7389798
Broyden mixing:
rms(total) = 0.57180E+02 rms(broyden)= 0.57180E+02
rms(prec ) = 0.57182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
1.5193 1.0255 0.9942 0.9942 0.8531 0.8531 0.3097 0.7002 0.7002 0.7945
0.7945 0.4852 0.4852 0.6789 0.6789 0.4102 0.4102 0.5374 0.5374 0.0665
0.1430 0.1430 0.0136 0.0136 0.0004 0.1570 0.1570 0.5242 0.5242 0.5058
0.4129 0.4129 0.4306 0.4306 0.1294 0.2369 0.2369 0.3186 0.3186 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.84122451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.93389918
PAW double counting = 4288175.78006610 -4287627.29563658
entropy T*S EENTRO = -0.00416983
eigenvalues EBANDS = -711.49951454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.69978647 eV
energy without entropy = 1190.70395631 energy(sigma->0) = 1190.70117642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4831388E+01 (-0.6096529E+01)
number of electron 135.9999975 magnetization 0.3243445
augmentation part -7.8734082 magnetization 0.1755582
Broyden mixing:
rms(total) = 0.58680E+01 rms(broyden)= 0.58680E+01
rms(prec ) = 0.58861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4843
1.5746 1.2135 0.9480 0.9480 0.8478 0.8478 0.9492 0.2590 0.6701 0.6701
0.4839 0.4839 0.8276 0.1275 0.6767 0.6767 0.6640 0.4236 0.4236 0.6211
0.4832 0.4832 0.4580 0.4580 0.1204 0.1204 0.0189 0.0189 0.0001 0.2092
0.2092 0.1504 0.1504 0.1299 0.2069 0.3008 0.3008 0.4833 0.4530 0.3826
0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.25948723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.42715831
PAW double counting = 4343402.97544239 -4342854.40539252
entropy T*S EENTRO = -0.02503015
eigenvalues EBANDS = -704.48414054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1185.86839865 eV
energy without entropy = 1185.89342880 energy(sigma->0) = 1185.87674204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1935493E+01 (-0.7545034E+00)
number of electron 135.9999976 magnetization 0.2821395
augmentation part -7.9047810 magnetization 1.0396577
Broyden mixing:
rms(total) = 0.56202E+01 rms(broyden)= 0.56202E+01
rms(prec ) = 0.56506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.5781 1.4004 1.0076 0.8555 0.8555 0.9186 0.9186 0.7192 0.7192 0.2542
0.4668 0.4668 0.7752 0.7489 0.6721 0.6721 0.1247 0.4333 0.4333 0.5242
0.5242 0.1114 0.1114 0.0210 0.0210 0.0001 0.1790 0.1790 0.5807 0.1180
0.4180 0.4180 0.2658 0.2658 0.5113 0.4565 0.4173 0.4173 0.2051 0.2840
0.2840 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2395.00772400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.77162854
PAW double counting = 4358073.24403199 -4357524.56570855
entropy T*S EENTRO = 0.00894070
eigenvalues EBANDS = -707.46917121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1183.93290539 eV
energy without entropy = 1183.92396469 energy(sigma->0) = 1183.92992515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2384923E+01 (-0.1760222E+00)
number of electron 135.9999975 magnetization 0.3185640
augmentation part -7.9046667 magnetization 1.2637372
Broyden mixing:
rms(total) = 0.55836E+01 rms(broyden)= 0.55836E+01
rms(prec ) = 0.56064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
1.5914 1.2756 1.0697 1.0697 0.9167 0.9167 0.8531 0.8531 0.2693 0.6318
0.6318 0.5514 0.5514 0.7417 0.6803 0.6803 0.5204 0.5204 0.4498 0.4498
0.1210 0.5197 0.5197 0.5870 0.1103 0.1103 0.0279 0.0279 0.0000 0.2127
0.2127 0.5245 0.4080 0.4080 0.4708 0.1176 0.1176 0.3771 0.3771 0.2020
0.2718 0.2718 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.16149758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80582780
PAW double counting = 4367270.48369350 -4366721.80877564
entropy T*S EENTRO = 0.00966765
eigenvalues EBANDS = -708.66344298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1181.54798216 eV
energy without entropy = 1181.53831451 energy(sigma->0) = 1181.54475961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1652071E+01 (-0.6365861E-01)
number of electron 135.9999975 magnetization 0.3402262
augmentation part -7.9009971 magnetization 1.3885793
Broyden mixing:
rms(total) = 0.57481E+01 rms(broyden)= 0.57481E+01
rms(prec ) = 0.57690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
1.5947 1.3083 1.3083 1.1053 0.9152 0.9152 0.8339 0.8339 0.2664 0.6116
0.6116 0.5454 0.5454 0.1683 0.7595 0.5817 0.5817 0.6845 0.6845 0.5637
0.5637 0.4474 0.4474 0.1213 0.1213 0.0001 0.0080 0.0209 0.1447 0.1447
0.1931 0.1931 0.1326 0.5677 0.5349 0.4568 0.4568 0.3931 0.3931 0.4786
0.3661 0.3661 0.2489 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.45775812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.36206925
PAW double counting = 4392092.32890049 -4391543.68098034
entropy T*S EENTRO = 0.01937418
eigenvalues EBANDS = -708.14157846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1183.20005352 eV
energy without entropy = 1183.18067933 energy(sigma->0) = 1183.19359546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1917821E+01 (-0.2071072E+00)
number of electron 135.9999975 magnetization 0.4618140
augmentation part -7.8981139 magnetization 1.5457726
Broyden mixing:
rms(total) = 0.59759E+01 rms(broyden)= 0.59759E+01
rms(prec ) = 0.59996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
1.5190 1.1506 1.1506 1.0410 0.7788 0.7788 0.3798 0.9385 0.8622 0.5021
0.5021 0.7055 0.7055 0.5526 0.5526 0.5828 0.5828 0.5169 0.5169 0.5217
0.5217 0.1081 0.4142 0.4142 0.1386 0.1386 0.4053 0.4053 0.2724 0.2724
0.0001 0.0258 0.0848 0.0848 0.3039 0.2349 0.2349 0.1743 0.1743 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.69346180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.59487263
PAW double counting = 4418080.76757762 -4417532.13835245
entropy T*S EENTRO = 0.01870769
eigenvalues EBANDS = -705.73588904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1185.11787441 eV
energy without entropy = 1185.09916671 energy(sigma->0) = 1185.11163851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7287540E-01 (-0.2059433E+00)
number of electron 135.9999975 magnetization 0.4255976
augmentation part -7.9120724 magnetization 1.3820908
Broyden mixing:
rms(total) = 0.58102E+01 rms(broyden)= 0.58102E+01
rms(prec ) = 0.58281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.5488 1.1482 1.1482 1.0696 0.4198 0.7877 0.7877 0.8985 0.8985 0.5124
0.5124 0.5548 0.5548 0.7262 0.7262 0.1033 0.5838 0.5838 0.1337 0.1337
0.0392 0.0015 0.0166 0.1607 0.1607 0.2765 0.2765 0.1102 0.1102 0.2059
0.2059 0.4234 0.4234 0.5062 0.5062 0.5474 0.5004 0.3983 0.3983 0.3555
0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.96656974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.47568074
PAW double counting = 4458114.24583363 -4457565.68629951
entropy T*S EENTRO = 0.04881416
eigenvalues EBANDS = -707.61526380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1185.04499901 eV
energy without entropy = 1184.99618485 energy(sigma->0) = 1185.02872762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2418787E+01 (-0.9129090E-01)
number of electron 135.9999975 magnetization 0.4431771
augmentation part -7.9125622 magnetization 1.1768768
Broyden mixing:
rms(total) = 0.59166E+01 rms(broyden)= 0.59166E+01
rms(prec ) = 0.59282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
1.5420 1.1813 1.1813 1.0921 0.7780 0.7780 0.3652 0.3652 0.9318 0.9318
0.6050 0.6050 0.5616 0.5616 0.7025 0.7025 0.1133 0.1133 0.5992 0.5992
0.3484 0.3484 0.0006 0.0059 0.1178 0.1178 0.0827 0.1839 0.1839 0.2118
0.2118 0.4994 0.4994 0.5409 0.5409 0.4196 0.4196 0.4732 0.4464 0.4464
0.3637 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.55496326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.69564784
PAW double counting = 4457545.70774195 -4456997.12387392
entropy T*S EENTRO = 0.01894885
eigenvalues EBANDS = -708.22015843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.62621237 eV
energy without entropy = 1182.60726351 energy(sigma->0) = 1182.61989608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2846198E+00 (-0.2249620E-01)
number of electron 135.9999975 magnetization 0.4054618
augmentation part -7.9136969 magnetization 1.2736028
Broyden mixing:
rms(total) = 0.59298E+01 rms(broyden)= 0.59298E+01
rms(prec ) = 0.59415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
1.5105 1.2788 1.2788 1.0969 0.7728 0.7728 0.3533 0.3533 0.9345 0.9345
0.8340 0.8340 0.5414 0.5414 0.4929 0.4929 0.6774 0.6774 0.5737 0.5737
0.0718 0.0718 0.2887 0.2887 0.0000 0.0216 0.0276 0.1322 0.1322 0.6312
0.2238 0.2238 0.1769 0.4124 0.4124 0.5117 0.5117 0.4725 0.4612 0.4612
0.4071 0.4071 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2394.98152687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49265738
PAW double counting = 4441758.47866608 -4441209.90004963
entropy T*S EENTRO = 0.02892027
eigenvalues EBANDS = -707.71668535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.91083215 eV
energy without entropy = 1182.88191188 energy(sigma->0) = 1182.90119206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5124492E-01 (-0.1974666E-01)
number of electron 135.9999975 magnetization 0.3094783
augmentation part -7.9154748 magnetization 1.2896335
Broyden mixing:
rms(total) = 0.59597E+01 rms(broyden)= 0.59597E+01
rms(prec ) = 0.59727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
1.6699 1.5691 1.5691 0.9910 0.9910 0.7698 0.7698 0.9675 0.9675 0.2303
0.2303 0.8488 0.5209 0.5209 0.5266 0.5266 0.6796 0.6796 0.6503 0.6503
0.1551 0.1551 0.0148 0.0148 0.0006 0.2588 0.2588 0.1455 0.1455 0.2202
0.2202 0.1564 0.3854 0.3854 0.5275 0.5275 0.4976 0.4976 0.3612 0.4694
0.4701 0.4701 0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2395.19458850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50159826
PAW double counting = 4430588.03895334 -4430039.45905061
entropy T*S EENTRO = 0.04011527
eigenvalues EBANDS = -707.55840903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.85958723 eV
energy without entropy = 1182.81947196 energy(sigma->0) = 1182.84621547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.3219131E+00 (-0.7963138E-01)
number of electron 135.9999975 magnetization 0.2590623
augmentation part -7.9102780 magnetization 1.3223666
Broyden mixing:
rms(total) = 0.61906E+01 rms(broyden)= 0.61906E+01
rms(prec ) = 0.62043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
2.1053 1.4403 1.0236 1.0236 1.0692 0.8198 0.8198 0.5424 0.5424 0.2572
0.8117 0.8117 0.1714 0.4966 0.4966 0.6205 0.6205 0.2969 0.2969 0.6120
0.5160 0.5160 0.5591 0.5122 0.5122 0.0475 0.0032 0.0032 0.0507 0.1201
0.1201 0.3585 0.3585 0.4169 0.3844 0.3844 0.1730 0.1730 0.2373 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2395.52823124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.16212193
PAW double counting = 4426803.67726063 -4426255.08440034
entropy T*S EENTRO = 0.04293557
eigenvalues EBANDS = -707.25810732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1183.18150038 eV
energy without entropy = 1183.13856481 energy(sigma->0) = 1183.16718852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2511445E+00 (-0.7188747E+00)
number of electron 135.9999975 magnetization 0.4620594
augmentation part -7.9000531 magnetization 1.2169239
Broyden mixing:
rms(total) = 0.64805E+01 rms(broyden)= 0.64805E+01
rms(prec ) = 0.64987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5126
2.0104 1.4602 1.0962 1.0962 0.7856 0.7856 0.8125 0.8125 0.2680 0.5418
0.5418 0.8037 0.8037 0.1712 0.5040 0.5040 0.3163 0.3163 0.4969 0.4969
0.5694 0.5694 0.5944 0.5837 0.5237 0.5237 0.3607 0.3607 0.0451 0.0044
0.0044 0.0296 0.1290 0.1290 0.4052 0.4052 0.4062 0.1828 0.1828 0.2060
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2395.72901493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.20945719
PAW double counting = 4394827.21988689 -4394278.66230060
entropy T*S EENTRO = 0.03556062
eigenvalues EBANDS = -706.71619498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1183.43264483 eV
energy without entropy = 1183.39708420 energy(sigma->0) = 1183.42079129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4556576E+01 (-0.4344892E+00)
number of electron 135.9999975 magnetization 0.5894012
augmentation part -7.9031082 magnetization 0.9784105
Broyden mixing:
rms(total) = 0.66742E+01 rms(broyden)= 0.66742E+01
rms(prec ) = 0.66828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5224
1.9771 1.4659 1.1653 1.1653 0.8535 0.8535 0.2808 0.5675 0.5675 0.7374
0.7374 0.8497 0.8497 0.5482 0.5482 0.7456 0.0783 0.2968 0.2968 0.4986
0.4986 0.4274 0.4274 0.5960 0.5960 0.5254 0.5254 0.5538 0.0463 0.0117
0.0010 0.0689 0.0689 0.2579 0.2579 0.1185 0.1798 0.1798 0.2872 0.4312
0.4001 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2393.55490177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.76274458
PAW double counting = 4408440.93760415 -4407892.38012565
entropy T*S EENTRO = 0.03598055
eigenvalues EBANDS = -709.89390924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.87606847 eV
energy without entropy = 1178.84008792 energy(sigma->0) = 1178.86407495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3108853E+00 (-0.8377258E-01)
number of electron 135.9999975 magnetization 0.6211239
augmentation part -7.9098819 magnetization 0.6143083
Broyden mixing:
rms(total) = 0.70526E+01 rms(broyden)= 0.70526E+01
rms(prec ) = 0.70602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
1.9037 1.3229 1.3229 0.9566 0.9566 1.0833 1.0833 0.3313 0.5341 0.5341
0.8525 0.8525 0.7014 0.7014 0.5784 0.5784 0.5737 0.5737 0.1158 0.2903
0.2903 0.0476 0.0077 0.0009 0.0848 0.0848 0.5789 0.5789 0.6105 0.5527
0.5527 0.4746 0.4746 0.4076 0.4076 0.2713 0.2713 0.1307 0.1692 0.1692
0.4097 0.4097 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2392.81912328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.61284360
PAW double counting = 4376666.65524653 -4376118.06723750
entropy T*S EENTRO = 0.03268932
eigenvalues EBANDS = -710.49594273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.18695375 eV
energy without entropy = 1179.15426443 energy(sigma->0) = 1179.17605731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.3935311E+00 (-0.3792021E+00)
number of electron 135.9999975 magnetization 0.6735041
augmentation part -7.9091169 magnetization 0.3322564
Broyden mixing:
rms(total) = 0.72174E+01 rms(broyden)= 0.72174E+01
rms(prec ) = 0.72245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
1.9934 1.5262 1.5262 1.1524 1.0897 0.3204 0.8877 0.8877 0.7327 0.7327
0.5099 0.5099 0.8336 0.8336 0.5484 0.5484 0.6279 0.6279 0.6914 0.6914
0.3260 0.3260 0.0221 0.0221 0.0169 0.0028 0.0770 0.0770 0.6182 0.5278
0.5278 0.5526 0.5526 0.1130 0.1368 0.1736 0.2526 0.2526 0.4131 0.4131
0.2935 0.4035 0.4303 0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.97183381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.48261936
PAW double counting = 4365326.17462684 -4364777.56120503
entropy T*S EENTRO = 0.03089740
eigenvalues EBANDS = -712.10354624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.58048481 eV
energy without entropy = 1179.54958741 energy(sigma->0) = 1179.57018568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.4658113E+00 (-0.9080353E-01)
number of electron 135.9999975 magnetization 0.3363310
augmentation part -7.9031380 magnetization -0.0919967
Broyden mixing:
rms(total) = 0.77468E+01 rms(broyden)= 0.77468E+01
rms(prec ) = 0.77533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5246
1.8326 1.5395 1.5395 0.8833 0.8833 1.0085 0.8599 0.8599 0.3059 0.8223
0.8223 0.6425 0.6425 0.4629 0.4629 0.1469 0.1469 0.6079 0.6079 0.4591
0.4591 0.3194 0.3194 0.0244 0.0010 0.0052 0.1047 0.1047 0.2572 0.2572
0.5124 0.5124 0.4949 0.4269 0.3759 0.3759 0.1867 0.1867 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2390.75284693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.81121209
PAW double counting = 4365421.86901731 -4364873.25708419
entropy T*S EENTRO = 0.03321254
eigenvalues EBANDS = -712.46057819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.11467347 eV
energy without entropy = 1179.08146093 energy(sigma->0) = 1179.10360262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1035053E+00 (-0.3235498E+00)
number of electron 135.9999974 magnetization 0.2749422
augmentation part -7.8954447 magnetization -0.2619893
Broyden mixing:
rms(total) = 0.83117E+01 rms(broyden)= 0.83117E+01
rms(prec ) = 0.83195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5302
1.8607 1.5619 1.5619 0.8977 0.8977 0.9811 0.8758 0.8758 0.2977 0.7979
0.7979 0.6474 0.6474 0.3990 0.3990 0.7072 0.5450 0.5450 0.6216 0.6216
0.1237 0.1237 0.3827 0.3827 0.0240 0.0013 0.0052 0.1032 0.1032 0.2694
0.2694 0.4985 0.4985 0.4979 0.4257 0.2347 0.2347 0.2003 0.2003 0.3184
0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.20370587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.83684065
PAW double counting = 4312314.41283459 -4311765.73026869
entropy T*S EENTRO = 0.03203224
eigenvalues EBANDS = -712.15704849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.01116814 eV
energy without entropy = 1178.97913591 energy(sigma->0) = 1179.00049073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.4346157E+00 (-0.7414212E-01)
number of electron 135.9999974 magnetization 0.2289718
augmentation part -7.9009454 magnetization -0.2760281
Broyden mixing:
rms(total) = 0.86621E+01 rms(broyden)= 0.86621E+01
rms(prec ) = 0.86699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5360
1.9371 1.5318 1.5318 0.9131 0.9131 0.3073 1.0077 0.8117 0.8117 0.8436
0.8436 0.4098 0.4098 0.1392 0.1392 0.6493 0.6493 0.7192 0.5929 0.5929
0.0252 0.0014 0.0036 0.1102 0.1102 0.3890 0.3890 0.6020 0.6020 0.5933
0.2900 0.2900 0.5017 0.4724 0.4724 0.1730 0.1730 0.2525 0.2525 0.3766
0.3766 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.07596060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.21606080
PAW double counting = 4333623.80302876 -4333075.10549520
entropy T*S EENTRO = 0.03998049
eigenvalues EBANDS = -712.49387383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.44578383 eV
energy without entropy = 1179.40580334 energy(sigma->0) = 1179.43245700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6793131E+00 (-0.1431232E-01)
number of electron 135.9999975 magnetization 0.1781248
augmentation part -7.9029090 magnetization -0.2353674
Broyden mixing:
rms(total) = 0.90358E+01 rms(broyden)= 0.90358E+01
rms(prec ) = 0.90432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
2.0871 1.5131 1.5131 0.8894 0.8894 0.9867 0.9867 0.8908 0.8908 0.3083
0.6800 0.6800 0.6288 0.6288 0.1908 0.1908 0.7089 0.4296 0.4296 0.6096
0.6096 0.6139 0.6139 0.2328 0.2328 0.4125 0.4125 0.0339 0.0000 0.0082
0.1085 0.1085 0.5004 0.4682 0.4682 0.3676 0.3676 0.3959 0.1763 0.1763
0.2418 0.2418 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.34013988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.81056232
PAW double counting = 4338330.90106307 -4337782.20369653
entropy T*S EENTRO = 0.04260405
eigenvalues EBANDS = -712.31696263
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.76647077 eV
energy without entropy = 1178.72386672 energy(sigma->0) = 1178.75226942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7808873E+00 (-0.2298585E-01)
number of electron 135.9999975 magnetization 0.2569473
augmentation part -7.9034398 magnetization -0.1105596
Broyden mixing:
rms(total) = 0.92755E+01 rms(broyden)= 0.92755E+01
rms(prec ) = 0.92830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.0953 1.4727 1.4727 1.1899 1.1899 0.3020 1.0060 0.9280 0.9280 0.5478
0.5478 0.9112 0.6949 0.6949 0.6596 0.6596 0.3572 0.3572 0.0702 0.0702
0.1087 0.1087 0.0039 0.0039 0.0146 0.6137 0.6137 0.6717 0.6001 0.6001
0.6139 0.4369 0.4369 0.3456 0.3456 0.4911 0.4911 0.4386 0.1742 0.2444
0.2444 0.2745 0.2745 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.34212583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.14376468
PAW double counting = 4335497.21303623 -4334948.50534511
entropy T*S EENTRO = 0.04703706
eigenvalues EBANDS = -712.21564457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.54735812 eV
energy without entropy = 1179.50032106 energy(sigma->0) = 1179.53167910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4325811E+00 (-0.1790844E-01)
number of electron 135.9999975 magnetization 1.0703722
augmentation part -7.9002559 magnetization 0.6598704
Broyden mixing:
rms(total) = 0.93638E+01 rms(broyden)= 0.93638E+01
rms(prec ) = 0.93711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.8862 1.2140 1.2140 1.2219 1.2219 1.2388 0.3650 0.9082 0.9082 0.9401
0.6292 0.6292 0.4250 0.4250 0.6332 0.6332 0.6722 0.4582 0.4582 0.5782
0.5782 0.5495 0.4976 0.4976 0.4464 0.4012 0.4012 0.2430 0.2430 0.0634
0.1217 0.1217 0.0002 0.0369 0.0369 0.0217 0.2693 0.2693 0.1437 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.78605494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.78168532
PAW double counting = 4327576.21317268 -4327027.51631944
entropy T*S EENTRO = 0.03875125
eigenvalues EBANDS = -711.68209003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.97993921 eV
energy without entropy = 1179.94118796 energy(sigma->0) = 1179.96702213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1802651E+02 (-0.2315542E+01)
number of electron 135.9999975 magnetization 1.2421187
augmentation part -7.8739749 magnetization 0.5224508
Broyden mixing:
rms(total) = 0.10545E+02 rms(broyden)= 0.10545E+02
rms(prec ) = 0.10555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
1.8457 1.2590 1.2590 1.2473 1.2473 1.2379 0.9682 0.9682 0.9362 0.2447
0.6224 0.6224 0.6437 0.6437 0.6853 0.5941 0.5941 0.4946 0.4946 0.0936
0.3641 0.3641 0.4948 0.4948 0.5139 0.4475 0.4475 0.3623 0.3623 0.1135
0.1135 0.0002 0.0215 0.0215 0.2170 0.2170 0.2982 0.2982 0.0544 0.1964
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2398.87231274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.77302203
PAW double counting = 4253616.20054216 -4253067.59203011
entropy T*S EENTRO = -0.01299251
eigenvalues EBANDS = -702.43790485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.00644493 eV
energy without entropy = 1198.01943744 energy(sigma->0) = 1198.01077577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4711291E-01 (-0.4577547E+00)
number of electron 135.9999974 magnetization 1.3808779
augmentation part -7.8982090 magnetization 0.3981881
Broyden mixing:
rms(total) = 0.11752E+02 rms(broyden)= 0.11752E+02
rms(prec ) = 0.11759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
1.7792 1.2076 1.2076 1.2571 1.2571 1.2465 0.9693 0.9693 0.9518 0.6824
0.6824 0.3621 0.3621 0.6493 0.6493 0.5150 0.5150 0.1208 0.1208 0.6791
0.6371 0.5463 0.5463 0.5868 0.3916 0.3916 0.0513 0.0513 0.0880 0.0880
0.0001 0.0418 0.2322 0.2322 0.5223 0.1239 0.2052 0.4163 0.4163 0.3244
0.3244 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.29776290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.72063023
PAW double counting = 4266375.41084738 -4265826.80661727
entropy T*S EENTRO = 0.01513909
eigenvalues EBANDS = -705.04158323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.05355784 eV
energy without entropy = 1198.03841876 energy(sigma->0) = 1198.04851148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2638464E+02 (-0.3489409E+03)
number of electron 135.9999975 magnetization 1.3804609
augmentation part -7.8598647 magnetization 0.7673296
Broyden mixing:
rms(total) = 0.13341E+02 rms(broyden)= 0.13341E+02
rms(prec ) = 0.13368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5322
1.8885 1.2012 1.2012 1.2510 1.2510 1.2608 0.9219 0.9219 0.9661 0.6684
0.6684 0.1920 0.3645 0.3645 0.6548 0.6548 0.1297 0.4941 0.4941 0.6980
0.6348 0.5474 0.5474 0.5905 0.3919 0.3919 0.0994 0.0994 0.0495 0.0495
0.0160 0.0003 0.0419 0.2295 0.2295 0.5165 0.1298 0.4597 0.3940 0.3940
0.2090 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.77406758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.33567491
PAW double counting = 4292477.77527155 -4291910.74896269
entropy T*S EENTRO = -0.00669583
eigenvalues EBANDS = -698.96583391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1224.43820163 eV
energy without entropy = 1224.44489747 energy(sigma->0) = 1224.44043358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2308366E+02 (-0.2048575E+01)
number of electron 135.9999975 magnetization 1.3840281
augmentation part -7.8587829 magnetization 0.3404049
Broyden mixing:
rms(total) = 0.12013E+02 rms(broyden)= 0.12013E+02
rms(prec ) = 0.12025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
1.7448 1.3764 1.3764 1.2592 1.0873 1.0873 0.9755 0.9755 0.9295 0.6705
0.6705 0.4233 0.4233 0.1819 0.1819 0.6529 0.6529 0.4973 0.4973 0.1330
0.1330 0.6895 0.6283 0.6283 0.5454 0.5454 0.4038 0.4038 0.5113 0.0130
0.0180 0.0005 0.0185 0.0920 0.0920 0.4583 0.3947 0.3947 0.2291 0.2291
0.3216 0.1958 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.90818007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.42326277
PAW double counting = 4290886.32704225 -4290337.63395773
entropy T*S EENTRO = 0.00916598
eigenvalues EBANDS = -703.51043086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1201.35454180 eV
energy without entropy = 1201.34537583 energy(sigma->0) = 1201.35148648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1879102E+00 (-0.9111241E-01)
number of electron 135.9999975 magnetization 1.2470552
augmentation part -7.8722159 magnetization 0.2530846
Broyden mixing:
rms(total) = 0.12159E+02 rms(broyden)= 0.12159E+02
rms(prec ) = 0.12170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
1.6707 1.3994 1.3994 1.0875 0.9003 0.9003 0.3158 0.8038 0.8038 0.5970
0.5970 0.7652 0.7652 0.6310 0.6310 0.6275 0.6275 0.3763 0.3763 0.1479
0.1479 0.5110 0.5110 0.5017 0.3493 0.3493 0.0414 0.0414 0.0184 0.0111
0.0001 0.1120 0.1120 0.2218 0.2218 0.1880 0.2293 0.3906 0.3346 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2396.95516868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.17759324
PAW double counting = 4290902.19074203 -4290353.49533900
entropy T*S EENTRO = 0.01214594
eigenvalues EBANDS = -703.52650007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1201.54245199 eV
energy without entropy = 1201.53030605 energy(sigma->0) = 1201.53840334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6446173E+01 (-0.6674733E+00)
number of electron 135.9999976 magnetization 1.3614565
augmentation part -7.8569965 magnetization 1.1528433
Broyden mixing:
rms(total) = 0.11813E+02 rms(broyden)= 0.11813E+02
rms(prec ) = 0.11839E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5026
1.6148 1.4135 1.4135 1.0897 0.9370 0.9370 0.2751 0.8021 0.8021 0.5862
0.5862 0.1579 0.1579 0.4162 0.4162 0.7645 0.7256 0.6240 0.6240 0.6262
0.6262 0.5051 0.5051 0.3555 0.3555 0.0456 0.0456 0.0191 0.0150 0.0001
0.2122 0.2122 0.1155 0.1155 0.5263 0.4615 0.2051 0.3183 0.3183 0.3069
0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2397.99606921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.59166210
PAW double counting = 4307417.20136044 -4306868.64878033
entropy T*S EENTRO = -0.01718496
eigenvalues EBANDS = -703.34554962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.09627923 eV
energy without entropy = 1195.11346418 energy(sigma->0) = 1195.10200755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4006826E+01 (-0.8783394E+00)
number of electron 135.9999975 magnetization 1.4626460
augmentation part -7.9022487 magnetization 0.4185176
Broyden mixing:
rms(total) = 0.10932E+02 rms(broyden)= 0.10932E+02
rms(prec ) = 0.10936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.5854 1.3725 1.3725 1.2631 0.9408 0.9408 0.3905 0.3905 0.8010 0.8010
0.8330 0.8330 0.5740 0.5740 0.5506 0.5506 0.6519 0.6519 0.5866 0.5866
0.3703 0.3703 0.0856 0.0331 0.0331 0.0200 0.0148 0.0001 0.1021 0.1021
0.2130 0.2130 0.3944 0.3944 0.5168 0.5168 0.4671 0.1917 0.2055 0.3197
0.3197 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.12101153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.72878518
PAW double counting = 4301572.41725075 -4301023.80742278
entropy T*S EENTRO = 0.01030607
eigenvalues EBANDS = -710.17504868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1191.08945365 eV
energy without entropy = 1191.07914758 energy(sigma->0) = 1191.08601830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1050834E+01 (-0.2554742E+00)
number of electron 135.9999975 magnetization 1.4451014
augmentation part -7.9032224 magnetization 0.0856988
Broyden mixing:
rms(total) = 0.11149E+02 rms(broyden)= 0.11149E+02
rms(prec ) = 0.11155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
1.4850 1.4850 1.3399 1.3399 0.9495 0.9495 1.0124 0.2259 0.2673 0.2673
0.7262 0.7262 0.7697 0.7697 0.5484 0.5484 0.7402 0.7402 0.6163 0.6163
0.6209 0.6209 0.4953 0.4953 0.3476 0.3476 0.3067 0.3067 0.2812 0.2812
0.4224 0.3533 0.3533 0.3176 0.0984 0.0984 0.0367 0.0267 0.0002 0.0108
0.0159 0.2062 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.31730413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.31172571
PAW double counting = 4291929.50172856 -4291380.90886916
entropy T*S EENTRO = 0.01115886
eigenvalues EBANDS = -710.43053397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.03861945 eV
energy without entropy = 1190.02746059 energy(sigma->0) = 1190.03489983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1007847E-01 (-0.3429346E-01)
number of electron 135.9999975 magnetization 1.3411592
augmentation part -7.8991196 magnetization -0.0155958
Broyden mixing:
rms(total) = 0.11305E+02 rms(broyden)= 0.11305E+02
rms(prec ) = 0.11311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.4873 1.4873 1.1625 1.1625 1.0428 1.0428 1.0079 0.3820 0.3820 0.7956
0.7956 0.7371 0.7371 0.7291 0.7291 0.4961 0.4961 0.6132 0.6132 0.6259
0.6259 0.1065 0.3188 0.3188 0.3957 0.3957 0.2115 0.2115 0.0192 0.0192
0.0207 0.0160 0.0001 0.0598 0.2896 0.2896 0.4750 0.4750 0.2037 0.4307
0.3391 0.3391 0.3264 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.53222153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.23271953
PAW double counting = 4293136.58715027 -4292587.99898957
entropy T*S EENTRO = 0.01041057
eigenvalues EBANDS = -710.27909730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.04869792 eV
energy without entropy = 1190.03828735 energy(sigma->0) = 1190.04522773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1317249E+01 (-0.3197308E-01)
number of electron 135.9999975 magnetization 0.7974508
augmentation part -7.8988471 magnetization -0.3612082
Broyden mixing:
rms(total) = 0.10984E+02 rms(broyden)= 0.10984E+02
rms(prec ) = 0.10991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5223
1.5231 1.5231 1.0732 1.0732 1.1431 1.1431 0.9697 0.6703 0.6703 0.3690
0.3690 0.7225 0.7225 0.7807 0.6998 0.6998 0.6858 0.5130 0.5130 0.5627
0.4839 0.4839 0.2986 0.2986 0.4758 0.4466 0.3937 0.3195 0.3195 0.1872
0.1872 0.0839 0.0839 0.0373 0.0373 0.0212 0.0135 0.0005 0.1253 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.40637732
-Hartree energ DENC = -2391.34226551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.46389894
PAW double counting = 4314874.32160335 -4314325.72261513
entropy T*S EENTRO = 0.02157768
eigenvalues EBANDS = -710.57711768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1188.73144880 eV
energy without entropy = 1188.70987112 energy(sigma->0) = 1188.72425624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------