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 2025.10.19 11:49:22
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 = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.695 0.643 0.633- 39 0.55 26 1.27 28 1.31 2 1.36 27 1.60 25 1.65 11 2.01
2 0.743 0.667 0.693- 28 1.05 27 1.22 1 1.36 39 1.61
3 0.500 0.696 0.448- 7 1.67 9 1.70
4 0.654 0.569 0.460- 32 1.62 10 1.88 11 1.98 12 2.08
5 0.939 0.547 0.626-
6 0.588 0.477 0.302- 41 1.41
7 0.579 0.725 0.471- 22 1.11 37 1.17 3 1.67
8 0.468 0.588 0.565- 36 1.04
9 0.502 0.789 0.384- 3 1.70
10 0.692 0.641 0.371- 20 1.17 38 1.58 4 1.88
11 0.641 0.539 0.587- 39 1.61 4 1.98 1 2.01
12 0.692 0.460 0.390- 32 1.02 4 2.08
13 0.504 0.508 0.278-
14 0.629 0.905 0.976-
15 0.588 0.623 0.693-
16 0.730 0.843 0.443-
17 0.499 0.663 0.661- 36 1.05
18 0.447 0.699 0.581- 36 1.01
19 0.414 0.652 0.647- 36 1.26
20 0.654 0.687 0.408- 10 1.17 37 1.30
21 0.619 0.803 0.364- 37 1.08
22 0.621 0.771 0.481- 37 0.94 7 1.11
23 0.796 0.596 0.382- 38 1.17
24 0.824 0.711 0.383-
25 0.738 0.624 0.541- 1 1.65
26 0.693 0.648 0.548- 1 1.27
27 0.691 0.688 0.729- 2 1.22 1 1.60
28 0.746 0.601 0.668- 2 1.05 39 1.16 1 1.31
29 0.750 0.302 0.475-
30 0.789 0.306 0.398-
31 0.796 0.468 0.458-
32 0.692 0.527 0.375- 12 1.02 4 1.62
33 0.488 0.477 0.418-
34 0.485 0.723 0.743-
35 0.649 0.136 0.399-
36 0.469 0.643 0.606- 18 1.01 8 1.04 17 1.05 19 1.26
37 0.616 0.757 0.420- 22 0.94 21 1.08 7 1.17 20 1.30
38 0.762 0.646 0.420- 23 1.17 10 1.58
39 0.695 0.607 0.631- 1 0.55 28 1.16 2 1.61 11 1.61
40 0.766 0.394 0.413-
41 0.580 0.384 0.314- 6 1.41
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.694917850 0.643428660 0.632516330
0.742862250 0.666728760 0.692685210
0.499588210 0.695876260 0.448373410
0.654018040 0.569117250 0.459871860
0.938842980 0.546669930 0.625915060
0.588316290 0.477038530 0.301766440
0.578577230 0.724682690 0.470547280
0.467673560 0.587625520 0.565099010
0.502455920 0.788867330 0.383663300
0.691670420 0.641219330 0.370616640
0.641423750 0.539270340 0.587333110
0.691793550 0.460245810 0.390465610
0.504449140 0.508168160 0.277947810
0.629335820 0.905062520 0.976128940
0.587995030 0.622582960 0.692967120
0.730301160 0.843154670 0.443083190
0.498634350 0.662502650 0.660615950
0.447468680 0.698991560 0.581172950
0.414163500 0.652283860 0.646754840
0.653530710 0.686677470 0.407926750
0.619138750 0.802752240 0.364423550
0.621089720 0.770795400 0.481000270
0.796465640 0.595798820 0.381879900
0.824418910 0.710856720 0.382840090
0.738016730 0.624135810 0.540942160
0.693232660 0.648006480 0.547969880
0.690669310 0.688086570 0.729237180
0.745919650 0.601421980 0.667615170
0.749671700 0.302455100 0.475335350
0.789038950 0.305830320 0.398438970
0.795926800 0.467877910 0.458354160
0.692397340 0.526546710 0.374621840
0.487883050 0.476583880 0.418173450
0.485345850 0.723062070 0.743458110
0.648925680 0.136052640 0.399011360
0.468813390 0.643169900 0.606220270
0.616358960 0.756799020 0.420122920
0.761507850 0.645647630 0.419839310
0.694847170 0.607022420 0.630895110
0.765939010 0.394481970 0.413064340
0.579901980 0.384318910 0.313504390
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
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 76
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 4 8 23 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 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 = 0.33E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 109.76 740.67
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
Write flags
LWAVE = T 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
non-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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.69491785 0.64342866 0.63251633
0.74286225 0.66672876 0.69268521
0.49958821 0.69587626 0.44837341
0.65401804 0.56911725 0.45987186
0.93884298 0.54666993 0.62591506
0.58831629 0.47703853 0.30176644
0.57857723 0.72468269 0.47054728
0.46767356 0.58762552 0.56509901
0.50245592 0.78886733 0.38366330
0.69167042 0.64121933 0.37061664
0.64142375 0.53927034 0.58733311
0.69179355 0.46024581 0.39046561
0.50444914 0.50816816 0.27794781
0.62933582 0.90506252 0.97612894
0.58799503 0.62258296 0.69296712
0.73030116 0.84315467 0.44308319
0.49863435 0.66250265 0.66061595
0.44746868 0.69899156 0.58117295
0.41416350 0.65228386 0.64675484
0.65353071 0.68667747 0.40792675
0.61913875 0.80275224 0.36442355
0.62108972 0.77079540 0.48100027
0.79646564 0.59579882 0.38187990
0.82441891 0.71085672 0.38284009
0.73801673 0.62413581 0.54094216
0.69323266 0.64800648 0.54796988
0.69066931 0.68808657 0.72923718
0.74591965 0.60142198 0.66761517
0.74967170 0.30245510 0.47533535
0.78903895 0.30583032 0.39843897
0.79592680 0.46787791 0.45835416
0.69239734 0.52654671 0.37462184
0.48788305 0.47658388 0.41817345
0.48534585 0.72306207 0.74345811
0.64892568 0.13605264 0.39901136
0.46881339 0.64316990 0.60622027
0.61635896 0.75679902 0.42012292
0.76150785 0.64564763 0.41983931
0.69484717 0.60702242 0.63089511
0.76593901 0.39448197 0.41306434
0.57990198 0.38431891 0.31350439
position of ions in cartesian coordinates (Angst):
13.89835700 9.65142990 9.48774495
14.85724500 10.00093140 10.39027815
9.99176420 10.43814390 6.72560115
13.08036080 8.53675875 6.89807790
18.77685960 8.20004895 9.38872590
11.76632580 7.15557795 4.52649660
11.57154460 10.87024035 7.05820920
9.35347120 8.81438280 8.47648515
10.04911840 11.83300995 5.75494950
13.83340840 9.61828995 5.55924960
12.82847500 8.08905510 8.80999665
13.83587100 6.90368715 5.85698415
10.08898280 7.62252240 4.16921715
12.58671640 13.57593780 14.64193410
11.75990060 9.33874440 10.39450680
14.60602320 12.64732005 6.64624785
9.97268700 9.93753975 9.90923925
8.94937360 10.48487340 8.71759425
8.28327000 9.78425790 9.70132260
13.07061420 10.30016205 6.11890125
12.38277500 12.04128360 5.46635325
12.42179440 11.56193100 7.21500405
15.92931280 8.93698230 5.72819850
16.48837820 10.66285080 5.74260135
14.76033460 9.36203715 8.11413240
13.86465320 9.72009720 8.21954820
13.81338620 10.32129855 10.93855770
14.91839300 9.02132970 10.01422755
14.99343400 4.53682650 7.13003025
15.78077900 4.58745480 5.97658455
15.91853600 7.01816865 6.87531240
13.84794680 7.89820065 5.61932760
9.75766100 7.14875820 6.27260175
9.70691700 10.84593105 11.15187165
12.97851360 2.04078960 5.98517040
9.37626780 9.64754850 9.09330405
12.32717920 11.35198530 6.30184380
15.23015700 9.68471445 6.29758965
13.89694340 9.10533630 9.46342665
15.31878020 5.91722955 6.19596510
11.59803960 5.76478365 4.70256585
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 220571. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3892. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 125. kBytes
wavefun : 24980. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1492
Maximum index for augmentation-charges 1156 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4885017E+04 (-0.1081972E+05)
number of electron 111.0000036 magnetization
augmentation part 3.4847984 magnetization
Broyden mixing:
rms(total) = 0.24246E+02 rms(broyden)= 0.24243E+02
rms(prec ) = 0.27985E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16072.77681130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30942430
PAW double counting = 102405.79814468 -102336.45589950
entropy T*S EENTRO = -0.03279846
eigenvalues EBANDS = -2595.29719796
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4885.01682456 eV
energy without entropy = -4884.98402610 energy(sigma->0) = -4885.00589174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1226579E+04 (-0.1589835E+04)
number of electron 111.0000089 magnetization
augmentation part 8.1555888 magnetization
Broyden mixing:
rms(total) = 0.45088E+02 rms(broyden)= 0.45086E+02
rms(prec ) = 0.46714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13675.10264489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.77969637
PAW double counting = 131518.45614537 -131456.05964037
entropy T*S EENTRO = -0.05099666
eigenvalues EBANDS = -3705.89859218
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3658.43771870 eV
energy without entropy = -3658.38672204 energy(sigma->0) = -3658.42071981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1022250E+03 (-0.3373183E+03)
number of electron 111.0000100 magnetization
augmentation part 10.7683429 magnetization
Broyden mixing:
rms(total) = 0.17643E+03 rms(broyden)= 0.17643E+03
rms(prec ) = 0.17686E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
0.5549 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13501.28076582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.91709614
PAW double counting = 134069.96601685 -134010.03100328
entropy T*S EENTRO = -0.00698616
eigenvalues EBANDS = -3775.21540434
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3556.21273295 eV
energy without entropy = -3556.20574680 energy(sigma->0) = -3556.21040423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9624481E+03 (-0.4657008E+02)
number of electron 111.0000050 magnetization
augmentation part 10.7907284 magnetization
Broyden mixing:
rms(total) = 0.31262E+03 rms(broyden)= 0.31262E+03
rms(prec ) = 0.31281E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2651
0.4974 0.0933 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13139.07250950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.37873937
PAW double counting = 88903.67286272 -88848.16140333
entropy T*S EENTRO = -0.04232151
eigenvalues EBANDS = -3172.97829798
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2593.76461657 eV
energy without entropy = -2593.72229506 energy(sigma->0) = -2593.75050940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6203249E+02 (-0.3477903E+02)
number of electron 111.0000046 magnetization
augmentation part 11.3188379 magnetization
Broyden mixing:
rms(total) = 0.37640E+03 rms(broyden)= 0.37640E+03
rms(prec ) = 0.37656E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.4785 0.2626 0.0692 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12964.63619298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.33952008
PAW double counting = 77985.32809998 -77927.49929251
entropy T*S EENTRO = -0.06558674
eigenvalues EBANDS = -3284.63698563
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2531.73212412 eV
energy without entropy = -2531.66653738 energy(sigma->0) = -2531.71026187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1642250E+02 (-0.1560181E+01)
number of electron 111.0000045 magnetization
augmentation part 11.3427555 magnetization
Broyden mixing:
rms(total) = 0.38885E+03 rms(broyden)= 0.38885E+03
rms(prec ) = 0.38900E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3603
0.5475 0.5475 0.1301 0.2881 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12970.93578470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.91777734
PAW double counting = 77468.80784910 -77411.45181640
entropy T*S EENTRO = -0.02853963
eigenvalues EBANDS = -3262.05742227
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2515.30962289 eV
energy without entropy = -2515.28108326 energy(sigma->0) = -2515.30010968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1816113E+03 (-0.4174188E+01)
number of electron 111.0000049 magnetization
augmentation part 11.3783537 magnetization
Broyden mixing:
rms(total) = 0.38523E+03 rms(broyden)= 0.38523E+03
rms(prec ) = 0.38536E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
0.5746 0.5746 0.6772 0.6772 0.6301 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12949.13684526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.80953255
PAW double counting = 73254.65411697 -73198.45402420
entropy T*S EENTRO = -0.02843283
eigenvalues EBANDS = -3102.98100902
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2333.69834813 eV
energy without entropy = -2333.66991530 energy(sigma->0) = -2333.68887052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5615985E+02 (-0.1480285E+03)
number of electron 111.0000104 magnetization
augmentation part 9.1013584 magnetization
Broyden mixing:
rms(total) = 0.37717E+03 rms(broyden)= 0.37717E+03
rms(prec ) = 0.37733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
0.8522 0.8522 0.6333 0.6333 0.6202 0.6202 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13178.87576145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62519911
PAW double counting = 71402.02571356 -71348.63580455
entropy T*S EENTRO = -0.08236245
eigenvalues EBANDS = -2832.03380035
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2277.53850245 eV
energy without entropy = -2277.45614000 energy(sigma->0) = -2277.51104830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7050258E+03 (-0.5125605E+03)
number of electron 111.0000041 magnetization
augmentation part 7.6641236 magnetization
Broyden mixing:
rms(total) = 0.38130E+03 rms(broyden)= 0.38130E+03
rms(prec ) = 0.38161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
1.0449 1.0449 0.5761 0.5761 0.1350 0.5531 0.5531 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13116.70524819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.46179975
PAW double counting = 145156.30749788 -145075.28557891
entropy T*S EENTRO = -0.04626049
eigenvalues EBANDS = -3645.73480353
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2982.56427982 eV
energy without entropy = -2982.51801933 energy(sigma->0) = -2982.54885966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4705622E+03 (-0.3243061E+03)
number of electron 110.9999916 magnetization
augmentation part 6.8989617 magnetization
Broyden mixing:
rms(total) = 0.38762E+03 rms(broyden)= 0.38762E+03
rms(prec ) = 0.38805E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
1.0574 1.0574 0.5654 0.5654 0.1350 0.5418 0.5418 0.3813 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12877.75357485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.54905221
PAW double counting = 284583.34047819 -284523.71179444
entropy T*S EENTRO = -0.03353549
eigenvalues EBANDS = -4336.95542515
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3453.12648587 eV
energy without entropy = -3453.09295037 energy(sigma->0) = -3453.11530737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3483286E+03 (-0.9077981E+02)
number of electron 110.9999992 magnetization
augmentation part 6.9084271 magnetization
Broyden mixing:
rms(total) = 0.40821E+03 rms(broyden)= 0.40821E+03
rms(prec ) = 0.40870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
1.0699 1.0699 0.5592 0.5592 0.1350 0.5304 0.5304 0.3662 0.1567 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12848.34259055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.44455896
PAW double counting = 327953.16395665 -327892.89943368
entropy T*S EENTRO = -0.07309505
eigenvalues EBANDS = -4717.18681167
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3801.45510167 eV
energy without entropy = -3801.38200662 energy(sigma->0) = -3801.43073666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2294930E+03 (-0.4264252E+02)
number of electron 110.9999993 magnetization
augmentation part 6.9072973 magnetization
Broyden mixing:
rms(total) = 0.41131E+03 rms(broyden)= 0.41131E+03
rms(prec ) = 0.41181E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
1.0703 1.0703 0.5639 0.5639 0.1350 0.4988 0.4988 0.4590 0.2566 0.0885
0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12843.39453404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.34903978
PAW double counting = 331131.95781755 -331071.40214037
entropy T*S EENTRO = -0.02908814
eigenvalues EBANDS = -4492.88149324
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3571.96208480 eV
energy without entropy = -3571.93299665 energy(sigma->0) = -3571.95238875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2001390E+03 (-0.2527537E+02)
number of electron 111.0000045 magnetization
augmentation part 6.7571356 magnetization
Broyden mixing:
rms(total) = 0.41447E+03 rms(broyden)= 0.41447E+03
rms(prec ) = 0.41497E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
1.1154 1.1154 0.5561 0.5561 0.5818 0.5125 0.5125 0.1350 0.2957 0.0749
0.0749 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12893.86321621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.79591301
PAW double counting = 328268.95932550 -328209.40178448
entropy T*S EENTRO = -0.04645532
eigenvalues EBANDS = -4642.98313497
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3772.10103880 eV
energy without entropy = -3772.05458347 energy(sigma->0) = -3772.08555369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1200662E+04 (-0.5021424E+03)
number of electron 111.0000035 magnetization
augmentation part 6.4164570 magnetization
Broyden mixing:
rms(total) = 0.40838E+03 rms(broyden)= 0.40838E+03
rms(prec ) = 0.40896E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4316
1.1112 1.1112 0.5558 0.5558 0.5813 0.5116 0.5116 0.2870 0.1350 0.0800
0.0800 0.0453 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12869.33519242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.69925168
PAW double counting = 363727.61256316 -363667.78492735
entropy T*S EENTRO = -0.01898204
eigenvalues EBANDS = -5870.37374926
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4972.76272257 eV
energy without entropy = -4972.74374053 energy(sigma->0) = -4972.75639522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1215553E+04 (-0.2188034E+03)
number of electron 110.9999999 magnetization
augmentation part 6.8301970 magnetization
Broyden mixing:
rms(total) = 0.40765E+03 rms(broyden)= 0.40765E+03
rms(prec ) = 0.40820E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4306
1.1060 1.1060 0.5532 0.5532 0.5489 0.4498 0.4498 0.2939 0.1350 0.3550
0.3399 0.0478 0.0447 0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12863.16283325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.79563609
PAW double counting = 358840.83230095 -358759.31460933
entropy T*S EENTRO = -0.03677757
eigenvalues EBANDS = -4682.76205817
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3757.21002760 eV
energy without entropy = -3757.17325003 energy(sigma->0) = -3757.19776841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5765739E+05 (-0.2847008E+05)
number of electron 111.0000073 magnetization
augmentation part 5.9018357 magnetization
Broyden mixing:
rms(total) = 0.39290E+03 rms(broyden)= 0.39289E+03
rms(prec ) = 0.39352E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
1.1097 1.1097 0.5497 0.5497 0.3980 0.5360 0.5045 0.5045 0.1350 0.3105
0.3105 0.1859 0.0471 0.0421 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12874.78523886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.81531003
PAW double counting = 341153.58668700 -341114.12096658
entropy T*S EENTRO = -0.03947646
eigenvalues EBANDS = -62285.49429898
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61414.59967018 eV
energy without entropy = -61414.56019373 energy(sigma->0) = -61414.58651136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.2931206E+05 (-0.5374869E+03)
number of electron 111.0000081 magnetization
augmentation part 5.6203796 magnetization
Broyden mixing:
rms(total) = 0.35963E+03 rms(broyden)= 0.35963E+03
rms(prec ) = 0.36036E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3975
1.1081 1.1081 0.5493 0.5493 0.4099 0.5415 0.5040 0.5040 0.1350 0.2990
0.2990 0.1839 0.0471 0.0411 0.0411 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12925.51835650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.63964035
PAW double counting = 357914.76420488 -357864.12742784
entropy T*S EENTRO = -0.05641865
eigenvalues EBANDS = -32940.68454522
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32102.54458931 eV
energy without entropy = -32102.48817066 energy(sigma->0) = -32102.52578309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2808172E+05 (-0.6065219E+03)
number of electron 110.9999957 magnetization
augmentation part 5.7797357 magnetization
Broyden mixing:
rms(total) = 0.38417E+03 rms(broyden)= 0.38417E+03
rms(prec ) = 0.38482E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
1.0829 1.0829 0.6253 0.5415 0.5415 0.4462 0.4462 0.4993 0.4993 0.1350
0.3864 0.3864 0.1179 0.1179 0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12932.81896941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11090330
PAW double counting = 353665.34414451 -353605.62423852
entropy T*S EENTRO = -0.07359918
eigenvalues EBANDS = -4862.20091384
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4020.82435948 eV
energy without entropy = -4020.75076030 energy(sigma->0) = -4020.79982642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.7110682E+02 (-0.9824719E+02)
number of electron 110.9999978 magnetization
augmentation part 7.5478183 magnetization
Broyden mixing:
rms(total) = 0.36367E+03 rms(broyden)= 0.36367E+03
rms(prec ) = 0.36437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4182
1.0653 1.0653 0.8050 0.5419 0.5419 0.5368 0.5368 0.4628 0.4628 0.4299
0.1350 0.3444 0.2366 0.1154 0.1154 0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12962.37873194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.28061332
PAW double counting = 339088.10992065 -338676.25894398
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -5111.85229117
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3949.71753841 eV
energy without entropy = -3949.66111945 energy(sigma->0) = -3949.69873209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6833014E+03 (-0.7536763E+02)
number of electron 111.0000051 magnetization
augmentation part 7.5627711 magnetization
Broyden mixing:
rms(total) = 0.23336E+03 rms(broyden)= 0.23336E+03
rms(prec ) = 0.23447E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4510
1.0985 1.1197 1.1197 0.6565 0.6565 0.5681 0.5681 0.5743 0.5743 0.1350
0.3834 0.2451 0.2451 0.2592 0.1167 0.1167 0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13001.85849088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87563916
PAW double counting = 279176.57480005 -279118.82227749
entropy T*S EENTRO = -0.07991074
eigenvalues EBANDS = -5403.14705937
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4633.01898559 eV
energy without entropy = -4632.93907485 energy(sigma->0) = -4632.99234867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2807530E+03 (-0.2203278E+03)
number of electron 110.9999929 magnetization
augmentation part 5.0969145 magnetization
Broyden mixing:
rms(total) = 0.27958E+03 rms(broyden)= 0.27958E+03
rms(prec ) = 0.28059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
1.2470 1.1271 1.1271 0.6548 0.6548 0.5807 0.5807 0.5701 0.5701 0.1350
0.3653 0.3159 0.2598 0.2598 0.1166 0.1166 0.1273 0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13209.29103976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69843056
PAW double counting = 176548.01830285 -176502.80147547
entropy T*S EENTRO = -0.05452441
eigenvalues EBANDS = -4910.27400751
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4352.26600009 eV
energy without entropy = -4352.21147568 energy(sigma->0) = -4352.24782528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4286456E+03 (-0.1241692E+02)
number of electron 110.9999914 magnetization
augmentation part 5.2468100 magnetization
Broyden mixing:
rms(total) = 0.18497E+03 rms(broyden)= 0.18497E+03
rms(prec ) = 0.18639E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4411
1.0904 1.1383 1.1383 0.6764 0.6764 0.5739 0.5739 0.5815 0.5815 0.2852
0.1350 0.3638 0.3638 0.2762 0.2762 0.1670 0.1168 0.1168 0.0470 0.0427
0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13223.10077783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18180175
PAW double counting = 109347.83706763 -109306.37293837
entropy T*S EENTRO = -0.07442935
eigenvalues EBANDS = -4464.52943600
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3923.62039851 eV
energy without entropy = -3923.54596915 energy(sigma->0) = -3923.59558872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2559227E+03 (-0.2083103E+01)
number of electron 110.9999911 magnetization
augmentation part 5.2726731 magnetization
Broyden mixing:
rms(total) = 0.13316E+03 rms(broyden)= 0.13316E+03
rms(prec ) = 0.13521E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
1.1438 1.1438 0.9657 0.6932 0.6932 0.5712 0.5712 0.4911 0.5756 0.5756
0.1350 0.3467 0.3467 0.2865 0.2865 0.1552 0.1552 0.1170 0.1170 0.0470
0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13245.16629887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43198735
PAW double counting = 127214.39826497 -127172.12440364
entropy T*S EENTRO = -0.01625288
eigenvalues EBANDS = -4699.50471370
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4179.54310309 eV
energy without entropy = -4179.52685022 energy(sigma->0) = -4179.53768547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7958333E+02 (-0.2040983E+01)
number of electron 110.9999983 magnetization
augmentation part 6.0997381 magnetization
Broyden mixing:
rms(total) = 0.24130E+03 rms(broyden)= 0.24130E+03
rms(prec ) = 0.24240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
1.1393 1.1393 0.9417 0.6935 0.6935 0.5696 0.5696 0.5775 0.5775 0.4654
0.3478 0.3478 0.2849 0.2849 0.1350 0.1616 0.1616 0.1170 0.1170 0.0730
0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13209.16002488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58026916
PAW double counting = 140110.21189684 -140066.81258516
entropy T*S EENTRO = -0.06924604
eigenvalues EBANDS = -4655.14840024
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4099.95977665 eV
energy without entropy = -4099.89053061 energy(sigma->0) = -4099.93669464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4206927E+02 (-0.7499553E+00)
number of electron 110.9999916 magnetization
augmentation part 5.3229209 magnetization
Broyden mixing:
rms(total) = 0.23600E+03 rms(broyden)= 0.23600E+03
rms(prec ) = 0.23712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
0.9910 1.1249 1.1249 0.7485 0.7485 0.5710 0.5710 0.5620 0.5620 0.5815
0.5815 0.1350 0.3662 0.3662 0.2898 0.2898 0.1789 0.1789 0.1507 0.1168
0.1168 0.0470 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13234.01728863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15480051
PAW double counting = 128569.16455541 -128527.14552900
entropy T*S EENTRO = -0.06575614
eigenvalues EBANDS = -4588.41960332
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4057.89050750 eV
energy without entropy = -4057.82475136 energy(sigma->0) = -4057.86858879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5731838E+02 (-0.1405212E+00)
number of electron 111.0000030 magnetization
augmentation part 6.5805601 magnetization
Broyden mixing:
rms(total) = 0.24121E+03 rms(broyden)= 0.24121E+03
rms(prec ) = 0.24231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4224
0.9909 1.1238 1.1238 0.7541 0.7541 0.5908 0.5908 0.5620 0.5620 0.5817
0.5817 0.1350 0.3650 0.3650 0.2907 0.2907 0.1794 0.1794 0.1496 0.1168
0.1168 0.0470 0.0427 0.0427 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13239.54029790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62741537
PAW double counting = 136050.16184508 -136007.78994306
entropy T*S EENTRO = -0.00289142
eigenvalues EBANDS = -4640.10332610
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4115.20888436 eV
energy without entropy = -4115.20599294 energy(sigma->0) = -4115.20792055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1827206E+02 (-0.7177256E+00)
number of electron 110.9999967 magnetization
augmentation part 5.9085838 magnetization
Broyden mixing:
rms(total) = 0.23970E+03 rms(broyden)= 0.23970E+03
rms(prec ) = 0.24081E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4598
1.1092 1.1329 1.1329 0.8526 0.8526 0.8973 0.8973 0.5631 0.5631 0.5643
0.5643 0.1350 0.3662 0.3662 0.3174 0.3174 0.2531 0.2531 0.1655 0.1606
0.1168 0.1168 0.0470 0.1233 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13254.37787878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27233122
PAW double counting = 132814.58664694 -132772.71899745
entropy T*S EENTRO = -0.01958915
eigenvalues EBANDS = -4643.66176701
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4133.48094055 eV
energy without entropy = -4133.46135141 energy(sigma->0) = -4133.47441084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7204689E+03 (-0.8133638E+01)
number of electron 111.0000028 magnetization
augmentation part 6.1402366 magnetization
Broyden mixing:
rms(total) = 0.23993E+03 rms(broyden)= 0.23993E+03
rms(prec ) = 0.24092E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
1.3941 1.4000 1.4000 1.3407 1.3407 0.9217 0.9217 0.5628 0.5628 0.6003
0.6003 0.5993 0.5993 0.4362 0.4362 0.1350 0.2738 0.2738 0.2133 0.2133
0.1490 0.1168 0.1168 0.0470 0.1185 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13079.52948632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47246876
PAW double counting = 120085.51553856 -120041.69831763
entropy T*S EENTRO = -0.06482223
eigenvalues EBANDS = -4096.14568822
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3413.01199340 eV
energy without entropy = -3412.94717118 energy(sigma->0) = -3412.99038600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2356111E+04 (-0.4339589E+03)
number of electron 110.9999937 magnetization
augmentation part 4.9223206 magnetization
Broyden mixing:
rms(total) = 0.25416E+03 rms(broyden)= 0.25416E+03
rms(prec ) = 0.25447E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
1.4383 1.4521 1.4521 1.3499 1.3499 0.9138 0.9138 0.5628 0.5628 0.6059
0.6059 0.6078 0.6078 0.4328 0.4328 0.1350 0.2737 0.2737 0.2195 0.2195
0.2113 0.0470 0.1168 0.1168 0.1477 0.1195 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12420.19835359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87880844
PAW double counting = 103958.94910943 -103910.54732587
entropy T*S EENTRO = -0.05001458
eigenvalues EBANDS = -2402.37152264
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1056.90098514 eV
energy without entropy = -1056.85097055 energy(sigma->0) = -1056.88431361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1915855E+03 (-0.1506399E+03)
number of electron 110.9999930 magnetization
augmentation part 5.4764867 magnetization
Broyden mixing:
rms(total) = 0.94038E+02 rms(broyden)= 0.94038E+02
rms(prec ) = 0.94581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
1.4982 1.3548 1.3548 1.4630 1.4630 0.9092 0.9092 0.7525 0.7525 0.5625
0.5625 0.6120 0.6120 0.4284 0.4284 0.4008 0.4008 0.1350 0.2727 0.2727
0.2127 0.2127 0.0470 0.1168 0.1168 0.1485 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12461.04741208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22931315
PAW double counting = 99978.46826835 -99932.08034243
entropy T*S EENTRO = -0.04684799
eigenvalues EBANDS = -2173.27675300
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -865.31546033 eV
energy without entropy = -865.26861234 energy(sigma->0) = -865.29984433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7051742E+02 (-0.5057554E+02)
number of electron 110.9999976 magnetization
augmentation part 4.2965647 magnetization
Broyden mixing:
rms(total) = 0.38066E+02 rms(broyden)= 0.38065E+02
rms(prec ) = 0.39303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
1.5496 1.6864 1.3467 1.3467 1.4072 0.9063 0.9063 0.8367 0.8367 0.5625
0.5625 0.5281 0.5281 0.5183 0.5183 0.1350 0.4195 0.4195 0.4039 0.2729
0.2729 0.2132 0.2132 0.0470 0.1168 0.1168 0.1485 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12617.61010614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.29955998
PAW double counting = 123025.84247304 -122981.70593889
entropy T*S EENTRO = -0.01407641
eigenvalues EBANDS = -1959.04826696
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.79804171 eV
energy without entropy = -794.78396531 energy(sigma->0) = -794.79334958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6206965E+02 (-0.2895540E+02)
number of electron 110.9999959 magnetization
augmentation part 2.3570902 magnetization
Broyden mixing:
rms(total) = 0.32679E+02 rms(broyden)= 0.32678E+02
rms(prec ) = 0.34441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.5875 1.3432 1.3432 1.5214 1.5214 0.9050 0.9050 0.9472 0.9472 0.5625
0.5625 0.5516 0.5516 0.5264 0.5264 0.4681 0.4681 0.1350 0.3625 0.3625
0.2728 0.2728 0.2129 0.2129 0.0470 0.1168 0.1168 0.1485 0.1189 0.0427
0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12955.53409685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71126451
PAW double counting = 199243.01891895 -199203.12784180
entropy T*S EENTRO = 0.03878216
eigenvalues EBANDS = -1691.41303019
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -856.86768954 eV
energy without entropy = -856.90647170 energy(sigma->0) = -856.88061693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1041969E+03 (-0.9550559E+01)
number of electron 110.9999999 magnetization
augmentation part 2.5208014 magnetization
Broyden mixing:
rms(total) = 0.28151E+02 rms(broyden)= 0.28150E+02
rms(prec ) = 0.29795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
1.6180 1.3622 1.3622 1.5298 1.5298 0.9037 0.9037 0.9679 0.9679 0.5626
0.5626 0.5858 0.5858 0.5421 0.5421 0.4804 0.4804 0.1350 0.3890 0.3422
0.3422 0.2728 0.2728 0.2131 0.2131 0.0470 0.1168 0.1168 0.1485 0.1189
0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13084.79853397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.84658037
PAW double counting = 314157.32179839 -314119.08400251
entropy T*S EENTRO = -0.09936160
eigenvalues EBANDS = -1461.29555724
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752.67076289 eV
energy without entropy = -752.57140129 energy(sigma->0) = -752.63764235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4058600E+02 (-0.4006160E+01)
number of electron 110.9999973 magnetization
augmentation part 1.8874581 magnetization
Broyden mixing:
rms(total) = 0.25972E+02 rms(broyden)= 0.25972E+02
rms(prec ) = 0.27729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
1.6375 1.3895 1.3895 1.5349 1.5349 0.9021 0.9021 0.9819 0.9819 0.5626
0.5626 0.6083 0.6083 0.5417 0.5417 0.4722 0.4722 0.1350 0.3542 0.3542
0.3611 0.2728 0.2728 0.3154 0.2129 0.2129 0.0470 0.1168 0.1168 0.1485
0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13176.70180013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.64867538
PAW double counting = 432378.78083854 -432342.14520807
entropy T*S EENTRO = -0.01573585
eigenvalues EBANDS = -1333.08984921
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -712.08476568 eV
energy without entropy = -712.06902982 energy(sigma->0) = -712.07952039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2652148E+02 (-0.1903034E+01)
number of electron 110.9999974 magnetization
augmentation part 1.6109003 magnetization
Broyden mixing:
rms(total) = 0.25175E+02 rms(broyden)= 0.25175E+02
rms(prec ) = 0.26971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
1.6533 1.4098 1.4098 1.5204 1.5204 0.9012 0.9012 1.0196 1.0196 0.5626
0.5626 0.6235 0.6235 0.5136 0.5136 0.4764 0.4764 0.1350 0.4014 0.3652
0.3652 0.3419 0.3419 0.2728 0.2728 0.2131 0.2131 0.0470 0.1485 0.1168
0.1168 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13244.63293326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 388.19552064
PAW double counting = 531502.76602811 -531467.91873817
entropy T*S EENTRO = 0.03656488
eigenvalues EBANDS = -1294.49100024
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.60624437 eV
energy without entropy = -738.64280925 energy(sigma->0) = -738.61843266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3876675E+01 (-0.1652858E+01)
number of electron 110.9999974 magnetization
augmentation part 1.6098773 magnetization
Broyden mixing:
rms(total) = 0.26117E+02 rms(broyden)= 0.26116E+02
rms(prec ) = 0.27889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
1.6779 1.4603 1.4603 1.4999 1.4999 0.8997 0.8997 1.0013 1.0013 0.8700
0.8700 0.5626 0.5626 0.5515 0.5515 0.5017 0.5017 0.4792 0.4792 0.1350
0.4216 0.3487 0.3487 0.2728 0.2728 0.2494 0.2131 0.2131 0.0470 0.1168
0.1168 0.1485 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13315.34892077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 391.63194176
PAW double counting = 657909.10968246 -657876.01077460
entropy T*S EENTRO = 0.02611028
eigenvalues EBANDS = -1229.32927173
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -742.48291893 eV
energy without entropy = -742.50902921 energy(sigma->0) = -742.49162236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3922130E+02 (-0.3281760E+00)
number of electron 110.9999975 magnetization
augmentation part 1.5719158 magnetization
Broyden mixing:
rms(total) = 0.26800E+02 rms(broyden)= 0.26800E+02
rms(prec ) = 0.28558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.7047 1.5636 1.5636 1.4955 1.4955 1.2581 1.2581 0.9010 0.9010 0.9933
0.9933 0.5626 0.5626 0.5813 0.5813 0.5322 0.5322 0.5075 0.5075 0.1350
0.4160 0.4160 0.3927 0.2728 0.2728 0.2993 0.2993 0.2131 0.2131 0.0470
0.1168 0.1168 0.1485 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13348.08341875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.74727926
PAW double counting = 736942.37830225 -736910.36446566
entropy T*S EENTRO = 0.04723630
eigenvalues EBANDS = -1236.86746698
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -781.70421991 eV
energy without entropy = -781.75145621 energy(sigma->0) = -781.71996535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5596133E+02 (-0.4779946E+00)
number of electron 110.9999977 magnetization
augmentation part 1.4539123 magnetization
Broyden mixing:
rms(total) = 0.29066E+02 rms(broyden)= 0.29066E+02
rms(prec ) = 0.30852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.7140 1.6076 1.6076 1.6969 1.6969 1.4827 1.4827 0.9014 0.9014 0.9577
0.9577 0.5626 0.5626 0.6482 0.6482 0.5957 0.5957 0.5139 0.4776 0.4776
0.1350 0.4401 0.4401 0.3285 0.3285 0.2728 0.2728 0.3043 0.2131 0.2131
0.0470 0.1168 0.1168 0.1485 0.1189 0.0427 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13408.12960607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.74732860
PAW double counting = 914577.61485981 -914547.43594936
entropy T*S EENTRO = -0.06500336
eigenvalues EBANDS = -1234.83549621
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -837.66555292 eV
energy without entropy = -837.60054956 energy(sigma->0) = -837.64388514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2217749E+00 (-0.4209223E+00)
number of electron 110.9999975 magnetization
augmentation part 1.4850838 magnetization
Broyden mixing:
rms(total) = 0.29260E+02 rms(broyden)= 0.29260E+02
rms(prec ) = 0.30907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.0918 2.0918 1.7191 1.5985 1.5985 1.3766 1.3766 0.9014 0.9014 0.8554
0.8554 0.8278 0.8278 0.5626 0.5626 0.7972 0.5726 0.5726 0.1350 0.4884
0.4884 0.4150 0.4150 0.3677 0.2728 0.2728 0.3227 0.3227 0.0470 0.2614
0.2131 0.2131 0.1168 0.1168 0.1485 0.0427 0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13408.95849598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.09561551
PAW double counting = 1027603.39466187 -1027573.55704005
entropy T*S EENTRO = 0.10428329
eigenvalues EBANDS = -1235.40466609
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -837.88732777 eV
energy without entropy = -837.99161107 energy(sigma->0) = -837.92208887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1528487E+02 (-0.2354018E+00)
number of electron 110.9999976 magnetization
augmentation part 1.3936651 magnetization
Broyden mixing:
rms(total) = 0.31838E+02 rms(broyden)= 0.31838E+02
rms(prec ) = 0.33385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.2332 2.2332 1.7189 1.5957 1.5957 1.4291 1.4291 0.9013 0.9013 0.8326
0.8326 0.8265 0.8265 0.7918 0.5626 0.5626 0.5715 0.5715 0.4956 0.4956
0.1350 0.4091 0.4091 0.3441 0.3441 0.2728 0.2728 0.3044 0.3044 0.2896
0.0470 0.2131 0.2131 0.1168 0.1168 0.1485 0.0427 0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13421.26013730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 401.27167046
PAW double counting = 1214817.06531685 -1214788.00242599
entropy T*S EENTRO = -0.05000746
eigenvalues EBANDS = -1239.63493243
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -853.17220220 eV
energy without entropy = -853.12219473 energy(sigma->0) = -853.15553304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5080611E+02 (-0.7291379E+01)
number of electron 110.9999965 magnetization
augmentation part 1.2530814 magnetization
Broyden mixing:
rms(total) = 0.34581E+02 rms(broyden)= 0.34581E+02
rms(prec ) = 0.36190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.2576 2.2576 1.7189 1.5936 1.5936 1.4166 1.4166 0.9013 0.9013 0.8553
0.8553 0.8290 0.8290 0.7961 0.5626 0.5626 0.5703 0.5703 0.4938 0.4938
0.1350 0.4151 0.4151 0.3399 0.3242 0.3242 0.2728 0.2728 0.2682 0.2682
0.0470 0.2131 0.2131 0.2446 0.1168 0.1168 0.1485 0.0427 0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13397.19310993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.55790236
PAW double counting = 1465255.92492724 -1465226.63775769
entropy T*S EENTRO = 0.00707023
eigenvalues EBANDS = -1314.07566040
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -903.97831452 eV
energy without entropy = -903.98538475 energy(sigma->0) = -903.98067126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1086558E+03 (-0.8262358E+01)
number of electron 110.9999967 magnetization
augmentation part 1.2406375 magnetization
Broyden mixing:
rms(total) = 0.31819E+02 rms(broyden)= 0.31819E+02
rms(prec ) = 0.33788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.2551 2.2551 1.7189 1.5937 1.5937 1.4173 1.4173 0.9013 0.9013 0.8559
0.8559 0.8293 0.8293 0.7963 0.5626 0.5626 0.5703 0.5703 0.4937 0.4937
0.1350 0.4151 0.4151 0.3414 0.3242 0.3242 0.2728 0.2728 0.2789 0.2789
0.2479 0.2131 0.2131 0.0470 0.1168 0.1168 0.0181 0.1485 0.0427 0.0427
0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13410.02912471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.16370684
PAW double counting = 1390233.89356705 -1390205.01009207
entropy T*S EENTRO = -0.01030278
eigenvalues EBANDS = -1408.08016406
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1012.63409606 eV
energy without entropy = -1012.62379328 energy(sigma->0) = -1012.63066180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1331444E+02 (-0.1365176E+01)
number of electron 110.9999973 magnetization
augmentation part 1.1713357 magnetization
Broyden mixing:
rms(total) = 0.30707E+02 rms(broyden)= 0.30707E+02
rms(prec ) = 0.32778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.1653 2.1653 1.7187 1.5940 1.5940 1.4126 1.4126 0.9013 0.9013 0.8432
0.8432 0.8158 0.8158 0.8220 0.5626 0.5626 0.4260 0.5671 0.5671 0.5173
0.5173 0.4938 0.4938 0.1350 0.4146 0.4146 0.3565 0.3565 0.2728 0.2728
0.3204 0.3204 0.0470 0.2763 0.2131 0.2131 0.1168 0.1168 0.1485 0.0427
0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13421.43624640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.06397605
PAW double counting = 1329696.71883777 -1329666.45563765
entropy T*S EENTRO = -0.07097261
eigenvalues EBANDS = -1410.20680457
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.94853373 eV
energy without entropy = -1025.87756112 energy(sigma->0) = -1025.92487619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1654166E+03 (-0.6716697E+01)
number of electron 110.9999966 magnetization
augmentation part 1.0205846 magnetization
Broyden mixing:
rms(total) = 0.26639E+02 rms(broyden)= 0.26639E+02
rms(prec ) = 0.28827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.7108 1.8505 1.8505 1.6009 1.6009 1.1892 1.1740 1.1740 1.1823 1.1823
0.9013 0.9013 0.8895 0.8895 0.8092 0.8092 0.5626 0.5626 0.5763 0.5763
0.6445 0.1350 0.5115 0.5115 0.4540 0.4540 0.4292 0.4292 0.2728 0.2728
0.3438 0.3240 0.3240 0.0470 0.2724 0.2131 0.2131 0.1168 0.1168 0.1485
0.0427 0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13382.30123676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 395.26473930
PAW double counting = 1035123.84454916 -1035091.48817760
entropy T*S EENTRO = -0.07748315
eigenvalues EBANDS = -1283.21259076
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -860.53188613 eV
energy without entropy = -860.45440298 energy(sigma->0) = -860.50605842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1281683E+03 (-0.1763800E+03)
number of electron 111.0000018 magnetization
augmentation part 2.8646591 magnetization
Broyden mixing:
rms(total) = 0.24690E+02 rms(broyden)= 0.24689E+02
rms(prec ) = 0.25984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.7043 1.7043 1.5995 1.5995 1.7853 1.7853 1.6267 1.2179 1.2179 1.2634
0.9013 0.9013 0.8328 0.8328 0.8358 0.8358 0.5626 0.5626 0.5768 0.5768
0.6314 0.1350 0.5179 0.5179 0.4692 0.4692 0.4145 0.4145 0.3989 0.2728
0.2728 0.3454 0.3242 0.3242 0.0470 0.2725 0.2131 0.2131 0.1168 0.1168
0.1485 0.0427 0.0427 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13144.91152816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.49801577
PAW double counting = 601243.42650050 -601208.06601952
entropy T*S EENTRO = -0.01715679
eigenvalues EBANDS = -1382.73173469
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.36360922 eV
energy without entropy = -732.34645243 energy(sigma->0) = -732.35789029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3291440E+01 (-0.3702460E+02)
number of electron 111.0000025 magnetization
augmentation part 3.4304224 magnetization
Broyden mixing:
rms(total) = 0.26166E+02 rms(broyden)= 0.26165E+02
rms(prec ) = 0.27866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.4000 1.9138 1.5074 1.5074 1.1646 1.1646 1.3217 1.0584 1.0584 0.7216
1.0025 1.0025 0.7766 0.7766 0.5970 0.5970 0.5671 0.5671 0.1600 0.1600
0.4914 0.4914 0.0456 0.4434 0.4434 0.4044 0.4044 0.3127 0.3127 0.3609
0.0434 0.0434 0.1143 0.1143 0.2562 0.2562 0.2543 0.2258 0.2258 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13079.11945537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.14438368
PAW double counting = 585170.66759341 -585136.14742734
entropy T*S EENTRO = -0.00240076
eigenvalues EBANDS = -1446.63605642
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -735.65504913 eV
energy without entropy = -735.65264837 energy(sigma->0) = -735.65424888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1095062E+03 (-0.1533708E+03)
number of electron 111.0000046 magnetization
augmentation part 3.8155906 magnetization
Broyden mixing:
rms(total) = 0.28675E+02 rms(broyden)= 0.28675E+02
rms(prec ) = 0.29870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.5347 1.9951 1.2297 1.2297 1.4784 1.4784 1.4814 1.0724 1.0724 0.5648
0.9625 0.9625 0.7783 0.7783 0.4602 0.4602 0.6387 0.6387 0.5534 0.5534
0.4852 0.4852 0.4539 0.4539 0.0454 0.3709 0.3709 0.3632 0.3632 0.0437
0.0437 0.2470 0.2470 0.1761 0.1761 0.1064 0.1064 0.2471 0.1550 0.1912
0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13160.43659708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.89503495
PAW double counting = 52725.87008333 -52687.39338486
entropy T*S EENTRO = -0.03675750
eigenvalues EBANDS = -1266.48554400
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -626.14885149 eV
energy without entropy = -626.11209399 energy(sigma->0) = -626.13659899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4571787E+03 (-0.2061184E+06)
number of electron 111.0000069 magnetization
augmentation part 5.0059543 magnetization
Broyden mixing:
rms(total) = 0.34304E+02 rms(broyden)= 0.34303E+02
rms(prec ) = 0.35139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.5416 2.0174 1.3094 1.3094 1.4569 1.4569 1.4608 1.0138 1.0138 0.9733
0.9733 0.5208 0.5669 0.5669 0.7708 0.7708 0.6464 0.6464 0.5589 0.5589
0.4955 0.4955 0.0455 0.4420 0.4420 0.1422 0.1422 0.3640 0.3640 0.3561
0.3561 0.2744 0.2744 0.0437 0.0437 0.1053 0.1053 0.1231 0.2189 0.2189
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13002.06212586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.61890432
PAW double counting = 67826.86157599 -67758.41211092
entropy T*S EENTRO = 0.03969378
eigenvalues EBANDS = -1909.81182047
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083.32756948 eV
energy without entropy = -1083.36726326 energy(sigma->0) = -1083.34080074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6822057E+03 (-0.3042254E+03)
number of electron 110.9999973 magnetization
augmentation part 3.6219115 magnetization
Broyden mixing:
rms(total) = 0.28907E+02 rms(broyden)= 0.28904E+02
rms(prec ) = 0.29964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
2.5404 2.0635 1.2820 1.2820 1.3634 1.3634 1.4409 1.0125 1.0125 0.9727
0.9727 0.5570 0.6449 0.6449 0.7930 0.7930 0.6596 0.6596 0.5363 0.5363
0.5027 0.5027 0.1464 0.1464 0.0455 0.4217 0.4217 0.2866 0.2866 0.3792
0.3792 0.0433 0.0433 0.1114 0.1114 0.3397 0.3397 0.1110 0.2413 0.2413
0.1875 0.2234 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13033.99422272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.82428592
PAW double counting = 73330.94311202 -73290.85920212
entropy T*S EENTRO = 0.04911214
eigenvalues EBANDS = -1168.52323139
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12183248 eV
energy without entropy = -401.17094462 energy(sigma->0) = -401.13820319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4908763E+02 (-0.6102538E+02)
number of electron 110.9999970 magnetization
augmentation part 3.6117875 magnetization
Broyden mixing:
rms(total) = 0.30019E+02 rms(broyden)= 0.30019E+02
rms(prec ) = 0.31163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.5582 2.0403 1.2500 1.2500 1.3590 1.3590 1.4392 1.0045 1.0045 0.9542
0.9542 0.5162 0.6733 0.6733 0.8029 0.8029 0.6635 0.6635 0.2748 0.2748
0.5395 0.5395 0.5000 0.5000 0.0456 0.4164 0.4164 0.3949 0.3949 0.0435
0.0435 0.1543 0.1543 0.2743 0.2743 0.1062 0.1062 0.1336 0.2140 0.2140
0.3180 0.3180 0.2735 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13094.97912366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.29598169
PAW double counting = 88253.73996298 -88205.48887181
entropy T*S EENTRO = -0.05624643
eigenvalues EBANDS = -1166.15948040
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.20946396 eV
energy without entropy = -450.15321753 energy(sigma->0) = -450.19071515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9046985E+03 (-0.8594525E+03)
number of electron 111.0000052 magnetization
augmentation part 4.7619042 magnetization
Broyden mixing:
rms(total) = 0.32489E+02 rms(broyden)= 0.32487E+02
rms(prec ) = 0.33708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.4914 2.0978 1.6008 1.6008 1.4422 1.1234 1.1234 0.9758 0.9758 0.7989
0.7989 0.7011 0.7011 0.5900 0.5900 0.5533 0.5533 0.1377 0.1377 0.4553
0.4553 0.0522 0.2578 0.2578 0.3746 0.3746 0.1107 0.1107 0.1619 0.1619
0.0359 0.0510 0.3742 0.3214 0.3214 0.1209 0.2019 0.2019 0.2370 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13100.22289068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.63278937
PAW double counting = 94563.13555806 -94494.57271180
entropy T*S EENTRO = -0.02339325
eigenvalues EBANDS = -2086.29564547
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.90798009 eV
energy without entropy = -1354.88458685 energy(sigma->0) = -1354.90018235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1302581E+04 (-0.3303885E+04)
number of electron 110.9999999 magnetization
augmentation part 2.8015695 magnetization
Broyden mixing:
rms(total) = 0.29990E+02 rms(broyden)= 0.29988E+02
rms(prec ) = 0.30674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
2.5126 2.1245 1.5873 1.5873 1.4393 1.1710 1.1710 0.8724 0.8724 0.7419
0.7419 0.8344 0.7468 0.7468 0.1800 0.4350 0.4350 0.5471 0.5471 0.0408
0.1157 0.1157 0.0304 0.0304 0.1916 0.1916 0.4407 0.4407 0.4060 0.4060
0.3660 0.3660 0.3724 0.1070 0.1195 0.2792 0.2792 0.1983 0.1983 0.2460
0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12916.59201576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40435482
PAW double counting = 59084.89119394 -59019.05052355
entropy T*S EENTRO = 0.00663216
eigenvalues EBANDS = -953.42453439
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.32657912 eV
energy without entropy = -52.33321128 energy(sigma->0) = -52.32878984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5465606E+03 (-0.5255208E+03)
number of electron 111.0000053 magnetization
augmentation part 3.9678449 magnetization
Broyden mixing:
rms(total) = 0.35202E+02 rms(broyden)= 0.35200E+02
rms(prec ) = 0.35821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.6574 2.0381 1.6683 1.4443 1.4443 1.3795 1.3795 0.8941 0.8941 0.7663
0.7663 0.8296 0.8296 0.5816 0.5816 0.1861 0.6084 0.6084 0.5561 0.5561
0.0422 0.1161 0.1161 0.0315 0.0315 0.4388 0.4388 0.2912 0.2912 0.1893
0.1893 0.3679 0.3679 0.3735 0.3229 0.3229 0.0998 0.1202 0.1983 0.1983
0.2406 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12807.28127519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85402076
PAW double counting = 61335.79233017 -61292.43483992
entropy T*S EENTRO = -0.02879059
eigenvalues EBANDS = -1584.22697845
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -598.88721954 eV
energy without entropy = -598.85842895 energy(sigma->0) = -598.87762268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1280980E+02 (-0.8730541E+02)
number of electron 111.0000049 magnetization
augmentation part 3.9314269 magnetization
Broyden mixing:
rms(total) = 0.41686E+02 rms(broyden)= 0.41685E+02
rms(prec ) = 0.42326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.6649 1.8699 1.8699 1.4806 1.4806 1.4185 1.4185 0.8310 0.8310 0.9359
0.9359 0.7664 0.7664 0.5847 0.5847 0.1858 0.6803 0.6054 0.6054 0.5013
0.5013 0.0423 0.3130 0.3130 0.1165 0.1165 0.0321 0.0321 0.1874 0.1874
0.4297 0.4297 0.3810 0.3122 0.3122 0.3319 0.3319 0.1136 0.1309 0.1895
0.1895 0.2293 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12916.64742352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.90704203
PAW double counting = 88979.32270540 -88936.59703151
entropy T*S EENTRO = -0.06227757
eigenvalues EBANDS = -1473.43874641
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586.07741791 eV
energy without entropy = -586.01514034 energy(sigma->0) = -586.05665872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2760624E+03 (-0.2424863E+02)
number of electron 111.0000064 magnetization
augmentation part 3.2274695 magnetization
Broyden mixing:
rms(total) = 0.49588E+02 rms(broyden)= 0.49588E+02
rms(prec ) = 0.50402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.6284 1.9078 1.9078 1.5891 1.5891 1.3984 1.3984 0.8899 0.8899 0.9609
0.9609 0.7713 0.7713 0.5916 0.5916 0.6628 0.6628 0.1753 0.5445 0.5445
0.3816 0.3816 0.0424 0.4357 0.4357 0.3744 0.3744 0.0972 0.0972 0.0391
0.0391 0.2196 0.2196 0.3726 0.3726 0.0665 0.2457 0.2457 0.1401 0.1677
0.1677 0.2647 0.2647 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12974.48901615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.53382552
PAW double counting = 135250.59052024 -135209.10147308
entropy T*S EENTRO = 0.02470177
eigenvalues EBANDS = -1696.13672359
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.13985163 eV
energy without entropy = -862.16455341 energy(sigma->0) = -862.14808556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8644987E+02 (-0.1253103E+02)
number of electron 111.0000051 magnetization
augmentation part 3.5417089 magnetization
Broyden mixing:
rms(total) = 0.55792E+02 rms(broyden)= 0.55792E+02
rms(prec ) = 0.56455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
2.6390 2.3224 2.0859 1.5937 1.5937 1.4112 1.4112 1.0208 1.0208 0.6633
0.6633 0.6864 0.6864 0.7208 0.5748 0.5748 0.5130 0.5130 0.1552 0.1552
0.3464 0.3464 0.4524 0.4524 0.3685 0.3685 0.3842 0.3842 0.0109 0.0063
0.0973 0.0973 0.0557 0.2380 0.2380 0.2945 0.2453 0.2182 0.1157 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12942.81627951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.31314415
PAW double counting = 164429.61001673 -164384.31859452
entropy T*S EENTRO = -0.08355271
eigenvalues EBANDS = -1644.83302464
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.68997683 eV
energy without entropy = -775.60642412 energy(sigma->0) = -775.66212593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5036408E+05 (-0.2960452E+05)
number of electron 111.0000085 magnetization
augmentation part 4.6222430 magnetization
Broyden mixing:
rms(total) = 0.24971E+02 rms(broyden)= 0.24953E+02
rms(prec ) = 0.26217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.6359 2.3225 2.0670 1.6139 1.6139 1.4116 1.4116 0.9958 0.9958 0.6581
0.6581 0.7486 0.7486 0.7567 0.5734 0.5734 0.5233 0.5233 0.1713 0.1713
0.3563 0.3563 0.4828 0.4828 0.4568 0.0223 0.0059 0.0573 0.0957 0.0957
0.3501 0.3501 0.3496 0.3096 0.3096 0.2338 0.2338 0.2478 0.2177 0.1154
0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12764.80482625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26951518
PAW double counting = 304022.56348842 -303999.17573716
entropy T*S EENTRO = -0.05036128
eigenvalues EBANDS = -52143.00573334
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51139.76534076 eV
energy without entropy = -51139.71497948 energy(sigma->0) = -51139.74855367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.5066945E+05 (-0.7793979E+03)
number of electron 111.0000063 magnetization
augmentation part 4.7930559 magnetization
Broyden mixing:
rms(total) = 0.25988E+02 rms(broyden)= 0.25978E+02
rms(prec ) = 0.27002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.4595 2.3217 2.0588 1.5579 1.5579 1.4916 1.3894 1.3894 0.9035 0.9035
0.8873 0.6612 0.6612 0.7241 0.7241 0.5061 0.5061 0.1744 0.1744 0.5225
0.5225 0.3615 0.3615 0.4718 0.4718 0.4689 0.0187 0.0072 0.0549 0.0874
0.0874 0.3663 0.3663 0.2300 0.2300 0.2978 0.2978 0.1333 0.1333 0.2076
0.2505 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12664.16549202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.45113081
PAW double counting = 310283.52221655 -310244.74758930
entropy T*S EENTRO = -0.02106741
eigenvalues EBANDS = -1588.79088486
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.31337255 eV
energy without entropy = -470.29230514 energy(sigma->0) = -470.30635008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9118519E+02 (-0.8213708E+02)
number of electron 111.0000062 magnetization
augmentation part 6.1170676 magnetization
Broyden mixing:
rms(total) = 0.29564E+02 rms(broyden)= 0.29564E+02
rms(prec ) = 0.30465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
2.4888 2.2771 2.1224 1.5280 1.5280 1.5312 1.3779 1.3779 0.9432 0.9432
1.0030 0.6754 0.6754 0.7329 0.7329 0.5435 0.5435 0.5889 0.5889 0.1529
0.1529 0.3431 0.3431 0.4887 0.4887 0.4857 0.0204 0.4034 0.4034 0.0047
0.0545 0.0894 0.0894 0.2425 0.2425 0.2982 0.2982 0.3269 0.3055 0.2441
0.2292 0.1289 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12647.22463494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96947695
PAW double counting = 392413.35897434 -392376.08656706
entropy T*S EENTRO = -0.04562795
eigenvalues EBANDS = -1701.90850139
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.49856637 eV
energy without entropy = -561.45293842 energy(sigma->0) = -561.48335705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6316217E+00 (-0.1382549E+05)
number of electron 111.0000061 magnetization
augmentation part 5.7663195 magnetization
Broyden mixing:
rms(total) = 0.30917E+02 rms(broyden)= 0.30916E+02
rms(prec ) = 0.31736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
2.4894 2.2979 2.1052 1.5674 1.5674 1.5109 1.2419 1.2419 1.0367 1.0367
1.0442 0.6788 0.6788 0.7645 0.7645 0.6449 0.6449 0.5051 0.5051 0.5097
0.5097 0.3267 0.3267 0.1477 0.1477 0.4773 0.4122 0.4122 0.3841 0.3841
0.3910 0.2961 0.2961 0.0115 0.0081 0.2174 0.2174 0.0927 0.0927 0.0688
0.2413 0.2309 0.1225 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12786.56681087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.66791755
PAW double counting = 446989.55280058 -446947.42810456
entropy T*S EENTRO = -0.01053492
eigenvalues EBANDS = -1577.78376950
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.13018804 eV
energy without entropy = -562.11965312 energy(sigma->0) = -562.12667640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1250803E+03 (-0.7650501E+02)
number of electron 111.0000023 magnetization
augmentation part 5.1902441 magnetization
Broyden mixing:
rms(total) = 0.32561E+02 rms(broyden)= 0.32560E+02
rms(prec ) = 0.33450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.5166 2.2565 2.2565 1.8154 1.7341 1.3326 1.1897 1.1897 1.0219 1.0219
0.7340 0.7340 0.6007 0.6007 0.1860 0.1860 0.5223 0.5223 0.5187 0.5187
0.4740 0.4740 0.3521 0.3521 0.4469 0.4469 0.3542 0.3542 0.0142 0.3338
0.3338 0.3154 0.2676 0.0526 0.0876 0.0876 0.1774 0.1774 0.1251 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12843.17515530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.70798038
PAW double counting = 553751.73208763 -553719.35628949
entropy T*S EENTRO = -0.00438293
eigenvalues EBANDS = -1639.55304914
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.21049517 eV
energy without entropy = -687.20611224 energy(sigma->0) = -687.20903419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3354880E+03 (-0.9035938E+02)
number of electron 111.0000050 magnetization
augmentation part 5.2151555 magnetization
Broyden mixing:
rms(total) = 0.35515E+02 rms(broyden)= 0.35515E+02
rms(prec ) = 0.36163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.5314 2.2636 2.2636 1.8741 1.6958 1.6958 1.3540 1.2501 1.2501 0.9700
0.9700 0.7019 0.7019 0.6174 0.6174 0.4910 0.4910 0.2017 0.2017 0.0254
0.5376 0.5376 0.3189 0.3189 0.4861 0.4861 0.4511 0.4511 0.3916 0.3916
0.0587 0.0896 0.0896 0.1228 0.1228 0.1733 0.1733 0.3396 0.3396 0.2911
0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12619.51775449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46146035
PAW double counting = 850877.40169666 -850837.99443084
entropy T*S EENTRO = -0.03164657
eigenvalues EBANDS = -1508.48016768
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.72252890 eV
energy without entropy = -351.69088233 energy(sigma->0) = -351.71198004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1014913E+03 (-0.4106887E+02)
number of electron 111.0000033 magnetization
augmentation part 4.3106160 magnetization
Broyden mixing:
rms(total) = 0.35694E+02 rms(broyden)= 0.35693E+02
rms(prec ) = 0.36101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.5239 2.2626 2.2626 1.8678 1.8678 1.8327 1.2422 1.2422 1.3117 1.0192
1.0192 0.6991 0.6991 0.5982 0.5982 0.4836 0.4836 0.0252 0.2333 0.2333
0.5383 0.5383 0.5593 0.5042 0.5042 0.4654 0.4654 0.3157 0.3157 0.3988
0.3988 0.0744 0.0744 0.0760 0.1259 0.1259 0.1771 0.1771 0.3350 0.3350
0.2890 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12765.89244565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93579383
PAW double counting = 1101174.78837220 -1101134.25475845
entropy T*S EENTRO = 0.00699779
eigenvalues EBANDS = -1269.25350441
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.23123102 eV
energy without entropy = -250.23822881 energy(sigma->0) = -250.23356362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1651196E+06 (-0.1613215E+06)
number of electron 111.0001550 magnetization
augmentation part 2.3507553 magnetization
Broyden mixing:
rms(total) = 0.34734E+02 rms(broyden)= 0.34690E+02
rms(prec ) = 0.35426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.5230 2.2645 2.2645 1.8728 1.8728 1.8327 1.3124 1.2432 1.2432 1.0157
1.0157 0.6956 0.6956 0.5981 0.5981 0.4909 0.4909 0.2294 0.2294 0.5409
0.5409 0.5577 0.5014 0.5014 0.4778 0.4778 0.3125 0.3125 0.3897 0.3897
0.0216 0.0035 0.0761 0.0761 0.0748 0.1258 0.1258 0.1756 0.1756 0.3359
0.3359 0.2938 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12720.35185832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.27238967
PAW double counting = 1123414.36572718 -1123374.17983643
entropy T*S EENTRO = -0.05641660
eigenvalues EBANDS = -166431.32125362
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165369.83293445 eV
energy without entropy = -165369.77651785 energy(sigma->0) = -165369.81412891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1652974E+06 (-0.1567900E+04)
number of electron 111.0000374 magnetization
augmentation part 3.3879527 magnetization
Broyden mixing:
rms(total) = 0.33390E+02 rms(broyden)= 0.33362E+02
rms(prec ) = 0.33774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.5159 2.2707 2.2707 1.9114 1.9114 1.8236 1.2997 1.2373 1.2373 0.9922
0.9922 0.7225 0.7225 0.6414 0.6414 0.4620 0.4620 0.5687 0.5687 0.5610
0.5610 0.5469 0.5469 0.3270 0.3270 0.0232 0.4404 0.3481 0.3481 0.0089
0.2734 0.2734 0.0839 0.0839 0.0740 0.1840 0.1840 0.1261 0.1261 0.2649
0.2649 0.3226 0.3226 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12719.24493907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07590999
PAW double counting = 1128827.53788312 -1128787.34460965
entropy T*S EENTRO = -0.03843822
eigenvalues EBANDS = -1138.87523480
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.45111497 eV
energy without entropy = -72.41267674 energy(sigma->0) = -72.43830222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8758978E+02 (-0.1179759E+03)
number of electron 111.0000074 magnetization
augmentation part 3.9349541 magnetization
Broyden mixing:
rms(total) = 0.31979E+02 rms(broyden)= 0.31978E+02
rms(prec ) = 0.32346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.4494 2.2722 2.2722 2.1036 1.8911 1.5563 1.4084 1.1471 0.7931 0.7931
0.9098 0.9098 0.8045 0.8045 0.5772 0.5772 0.5859 0.5859 0.4407 0.4407
0.0086 0.0240 0.0714 0.0714 0.1663 0.1663 0.2324 0.2324 0.4250 0.4250
0.4738 0.4738 0.4576 0.3634 0.3634 0.1226 0.1604 0.1604 0.2969 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12618.44117807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.18679853
PAW double counting = 1063309.91269375 -1063268.41859148
entropy T*S EENTRO = -0.01655666
eigenvalues EBANDS = -1318.70237107
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.04089131 eV
energy without entropy = -160.02433465 energy(sigma->0) = -160.03537243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5596472E+02 (-0.5179417E+02)
number of electron 111.0000427 magnetization
augmentation part 4.1748269 magnetization
Broyden mixing:
rms(total) = 0.21504E+02 rms(broyden)= 0.21504E+02
rms(prec ) = 0.22187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.4725 2.2529 2.2529 2.0094 1.8842 1.4585 1.4585 1.3752 1.0157 0.8659
0.8659 0.7777 0.7777 0.5698 0.5698 0.6505 0.6505 0.5960 0.5960 0.4449
0.4449 0.4873 0.4873 0.0086 0.0251 0.0688 0.0688 0.2465 0.2465 0.1728
0.1728 0.1235 0.1540 0.1540 0.4719 0.4719 0.2917 0.2917 0.3942 0.3942
0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12430.06681463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39770654
PAW double counting = 907753.14736137 -907711.42716849
entropy T*S EENTRO = -0.01760018
eigenvalues EBANDS = -1553.47741206
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.00561378 eV
energy without entropy = -215.98801360 energy(sigma->0) = -215.99974705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1140687E+03 (-0.1260475E+03)
number of electron 111.0000333 magnetization
augmentation part 4.4177431 magnetization
Broyden mixing:
rms(total) = 0.30121E+02 rms(broyden)= 0.30121E+02
rms(prec ) = 0.30447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
2.4723 2.2505 2.2505 2.0117 1.8888 1.7182 1.3572 1.1974 0.7305 0.7305
0.9277 0.9277 0.7635 0.7635 0.3614 0.3614 0.7273 0.7273 0.6629 0.6629
0.5123 0.5123 0.5655 0.5655 0.0594 0.0594 0.0087 0.0281 0.0801 0.1248
0.1486 0.2103 0.2103 0.2553 0.2553 0.3256 0.3256 0.3908 0.3908 0.3016
0.4058 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12332.65193390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09769542
PAW double counting = 749099.74862945 -749057.22664046
entropy T*S EENTRO = -0.04516363
eigenvalues EBANDS = -1530.29780291
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.93690235 eV
energy without entropy = -101.89173872 energy(sigma->0) = -101.92184781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6760553E+01 (-0.1916863E+02)
number of electron 110.9999989 magnetization
augmentation part 4.7054699 magnetization
Broyden mixing:
rms(total) = 0.18569E+02 rms(broyden)= 0.18569E+02
rms(prec ) = 0.18977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.4546 2.2463 2.2463 2.0840 1.8998 1.8891 1.3422 1.1871 0.7267 0.7267
0.9133 0.9133 0.7568 0.7568 0.7717 0.7717 0.6258 0.6258 0.4629 0.4629
0.5240 0.5240 0.5698 0.5698 0.5015 0.4432 0.3926 0.3926 0.0725 0.0725
0.0086 0.0276 0.0826 0.0826 0.2711 0.2711 0.2975 0.2975 0.2111 0.2111
0.2700 0.1228 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12335.61224331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11580588
PAW double counting = 772105.26050605 -772063.16419773
entropy T*S EENTRO = -0.02619008
eigenvalues EBANDS = -1518.18834347
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.17634898 eV
energy without entropy = -95.15015891 energy(sigma->0) = -95.16761896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4536402E+01 (-0.3609681E+01)
number of electron 110.9999937 magnetization
augmentation part 4.7428068 magnetization
Broyden mixing:
rms(total) = 0.19467E+02 rms(broyden)= 0.19467E+02
rms(prec ) = 0.19839E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.4700 2.2413 2.2413 2.1352 1.9002 1.8761 1.3466 1.1535 1.1535 1.1585
0.8432 0.8432 0.6483 0.6483 0.7289 0.7289 0.4739 0.4739 0.5990 0.5990
0.5998 0.5998 0.5237 0.5237 0.2409 0.2409 0.0411 0.0411 0.0085 0.0230
0.3335 0.3335 0.1487 0.1487 0.1288 0.1288 0.1653 0.4958 0.2601 0.3175
0.3175 0.4372 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12338.51023262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03153137
PAW double counting = 742824.00980421 -742781.73485581
entropy T*S EENTRO = -0.02256777
eigenvalues EBANDS = -1510.85194041
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63994736 eV
energy without entropy = -90.61737959 energy(sigma->0) = -90.63242477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1410933E+02 (-0.5006129E+00)
number of electron 110.9999811 magnetization
augmentation part 4.7374883 magnetization
Broyden mixing:
rms(total) = 0.23708E+02 rms(broyden)= 0.23708E+02
rms(prec ) = 0.23972E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
2.4755 2.2383 2.2383 2.0633 1.9004 1.6616 1.2314 1.2314 1.2933 1.1909
0.8469 0.8469 0.6917 0.6917 0.4821 0.4821 0.5524 0.5524 0.6139 0.6139
0.0698 0.3464 0.3464 0.1917 0.1917 0.0084 0.0377 0.0377 0.0841 0.1175
0.5601 0.4792 0.4792 0.2740 0.2740 0.2865 0.2865 0.4505 0.3781 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12338.78300317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18498985
PAW double counting = 682730.59796910 -682687.54210289
entropy T*S EENTRO = 0.02059997
eigenvalues EBANDS = -1497.44738202
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.53061548 eV
energy without entropy = -76.55121545 energy(sigma->0) = -76.53748214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4394951E+02 (-0.8444131E+01)
number of electron 111.0000439 magnetization
augmentation part 4.4507128 magnetization
Broyden mixing:
rms(total) = 0.34623E+02 rms(broyden)= 0.34623E+02
rms(prec ) = 0.34890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.4387 2.4128 2.2525 2.0672 1.9646 1.6806 1.6806 1.2685 1.0493 1.0493
0.9273 0.9273 0.5009 0.5009 0.5658 0.5658 0.6620 0.6620 0.6937 0.0879
0.5854 0.5854 0.3520 0.3520 0.5337 0.5337 0.0086 0.0382 0.0382 0.1891
0.1891 0.0822 0.1187 0.3914 0.3914 0.4323 0.2820 0.2820 0.2542 0.2542
0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12334.55221563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76561181
PAW double counting = 959354.87881872 -959314.22322000
entropy T*S EENTRO = -0.05790153
eigenvalues EBANDS = -1545.72953347
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.48012642 eV
energy without entropy = -120.42222489 energy(sigma->0) = -120.46082591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3948036E+01 (-0.1289774E+01)
number of electron 111.0000061 magnetization
augmentation part 4.5393201 magnetization
Broyden mixing:
rms(total) = 0.25829E+02 rms(broyden)= 0.25829E+02
rms(prec ) = 0.26194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.4739 2.3577 2.2629 2.0125 1.9030 1.6735 1.6735 1.3131 1.0220 1.0220
0.9176 0.9176 0.5051 0.5051 0.5977 0.5977 0.6651 0.6651 0.6545 0.6545
0.6295 0.5329 0.4171 0.4171 0.2467 0.2467 0.0100 0.0061 0.0178 0.0992
0.0992 0.0833 0.3820 0.3820 0.1422 0.2406 0.2406 0.2687 0.2687 0.4310
0.3812 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12336.72479327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04836619
PAW double counting = 1002379.99615034 -1002339.64981646
entropy T*S EENTRO = -0.06465907
eigenvalues EBANDS = -1547.47172391
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.42816251 eV
energy without entropy = -124.36350344 energy(sigma->0) = -124.40660948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2944927E+02 (-0.2625461E+01)
number of electron 111.0000079 magnetization
augmentation part 4.5984334 magnetization
Broyden mixing:
rms(total) = 0.19632E+02 rms(broyden)= 0.19632E+02
rms(prec ) = 0.20008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.4958 2.3334 2.2265 2.0931 1.8797 1.7101 1.7101 1.3001 1.1230 0.9461
0.9461 0.8903 0.8903 0.7621 0.7621 0.4940 0.4940 0.6331 0.6331 0.6043
0.6043 0.4632 0.4632 0.0114 0.0114 0.0114 0.4891 0.4891 0.1983 0.1983
0.0818 0.1234 0.1234 0.3081 0.3081 0.4310 0.3732 0.3732 0.2035 0.2621
0.2621 0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12348.18367631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31433792
PAW double counting = 957061.27132355 -957020.25231293
entropy T*S EENTRO = -0.01880671
eigenvalues EBANDS = -1507.54806854
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.97888935 eV
energy without entropy = -94.96008264 energy(sigma->0) = -94.97262044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3130136E+02 (-0.1106792E+02)
number of electron 110.9999836 magnetization
augmentation part 4.9280873 magnetization
Broyden mixing:
rms(total) = 0.11014E+02 rms(broyden)= 0.11014E+02
rms(prec ) = 0.11521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
2.4948 2.3633 2.1367 2.1367 2.1212 1.6660 1.6660 1.4084 1.2410 0.9038
0.9038 0.9931 0.9931 0.8067 0.8067 0.6574 0.6574 0.5027 0.5027 0.6113
0.6113 0.4521 0.4521 0.0179 0.0179 0.0102 0.0960 0.0960 0.1150 0.1990
0.1990 0.4697 0.4697 0.4210 0.4210 0.3164 0.3164 0.4439 0.2262 0.2262
0.2730 0.3086 0.3086 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12368.92876954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41343589
PAW double counting = 831150.14519231 -831109.31740219
entropy T*S EENTRO = 0.02452386
eigenvalues EBANDS = -1456.45282193
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.67752793 eV
energy without entropy = -63.70205179 energy(sigma->0) = -63.68570255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.7457074E+01 (-0.3500528E+01)
number of electron 110.9999969 magnetization
augmentation part 5.1109196 magnetization
Broyden mixing:
rms(total) = 0.11096E+02 rms(broyden)= 0.11096E+02
rms(prec ) = 0.11478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.4815 2.2611 2.0461 2.0461 2.0238 1.8560 1.6075 1.6075 0.8976 0.8976
1.0335 0.9048 0.9048 0.6256 0.6256 0.5520 0.5520 0.6282 0.5562 0.5239
0.5239 0.3315 0.3315 0.4441 0.4441 0.0555 0.0555 0.0091 0.2738 0.2738
0.0457 0.0670 0.2062 0.2062 0.1761 0.4127 0.3804 0.2965 0.2965 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12442.17216622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79697632
PAW double counting = 732375.48811934 -732334.46302835
entropy T*S EENTRO = -0.03077063
eigenvalues EBANDS = -1379.27789821
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.22045407 eV
energy without entropy = -56.18968344 energy(sigma->0) = -56.21019719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3958720E+01 (-0.2893080E+01)
number of electron 111.0000015 magnetization
augmentation part 4.0252609 magnetization
Broyden mixing:
rms(total) = 0.24591E+02 rms(broyden)= 0.24591E+02
rms(prec ) = 0.24856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
2.4790 2.2058 2.2058 2.0217 1.9103 1.9103 1.7748 1.6583 1.1387 0.9465
0.9465 0.9219 0.9219 0.6206 0.6206 0.5191 0.5191 0.6430 0.6430 0.5406
0.5406 0.3188 0.3188 0.0512 0.0512 0.0092 0.0437 0.0437 0.2785 0.2785
0.0995 0.2103 0.2103 0.4952 0.4165 0.4165 0.2538 0.2947 0.2947 0.4018
0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12488.98063763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.20438621
PAW double counting = 722352.45534218 -722311.41306707
entropy T*S EENTRO = -0.03068970
eigenvalues EBANDS = -1330.93538160
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.26173393 eV
energy without entropy = -52.23104423 energy(sigma->0) = -52.25150403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9575293E+01 (-0.5722820E+00)
number of electron 111.0000060 magnetization
augmentation part 4.2415098 magnetization
Broyden mixing:
rms(total) = 0.26571E+02 rms(broyden)= 0.26571E+02
rms(prec ) = 0.26753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
2.4910 2.2151 2.2151 2.0217 1.9543 1.9543 1.7752 1.6353 1.1011 0.9839
0.9839 0.9464 0.9464 0.6568 0.6568 0.6511 0.6511 0.4951 0.4951 0.5376
0.5376 0.3523 0.3523 0.5171 0.0604 0.0604 0.0089 0.1533 0.1533 0.0367
0.0577 0.3412 0.3412 0.1169 0.2300 0.2300 0.3998 0.3998 0.4030 0.2542
0.2955 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12502.84975685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00376656
PAW double counting = 708577.27397132 -708536.18998263
entropy T*S EENTRO = -0.01034206
eigenvalues EBANDS = -1308.35241055
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.68644054 eV
energy without entropy = -42.67609848 energy(sigma->0) = -42.68299319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3171146E+00 (-0.5050511E-01)
number of electron 111.0000038 magnetization
augmentation part 4.1289880 magnetization
Broyden mixing:
rms(total) = 0.26387E+02 rms(broyden)= 0.26387E+02
rms(prec ) = 0.26588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
2.4994 2.3077 2.3077 2.0333 1.9547 1.9547 1.7741 1.7180 1.1345 0.9658
0.9658 0.9092 0.9092 0.6830 0.6830 0.7593 0.6618 0.4369 0.4369 0.5021
0.5021 0.5405 0.5405 0.3070 0.3070 0.0133 0.0323 0.0323 0.0071 0.0563
0.1974 0.1974 0.1269 0.2965 0.2965 0.4634 0.4634 0.2181 0.2736 0.2736
0.3610 0.3610 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12507.87447840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.38789037
PAW double counting = 718475.09183387 -718434.17963817
entropy T*S EENTRO = -0.03057230
eigenvalues EBANDS = -1303.83690422
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.00355518 eV
energy without entropy = -42.97298288 energy(sigma->0) = -42.99336441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2674020E+00 (-0.4721736E-02)
number of electron 111.0000046 magnetization
augmentation part 4.1398154 magnetization
Broyden mixing:
rms(total) = 0.26323E+02 rms(broyden)= 0.26323E+02
rms(prec ) = 0.26521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
2.4983 2.3191 2.3191 2.0281 1.9460 1.9460 1.8040 1.7111 1.1697 0.9975
0.9975 0.7634 0.7634 0.8746 0.8746 0.7601 0.4846 0.4846 0.6429 0.5258
0.5258 0.5403 0.5403 0.1254 0.1254 0.3439 0.3439 0.2965 0.2965 0.0089
0.0463 0.0463 0.1182 0.1182 0.1780 0.1780 0.4639 0.4639 0.3890 0.3890
0.4195 0.3110 0.2435 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12508.57036560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.43728098
PAW double counting = 719174.04711949 -719133.14099803
entropy T*S EENTRO = -0.03646751
eigenvalues EBANDS = -1302.91103617
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.73615317 eV
energy without entropy = -42.69968565 energy(sigma->0) = -42.72399733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.7897165E+01 (-0.2824781E+00)
number of electron 110.9999995 magnetization
augmentation part 4.3205564 magnetization
Broyden mixing:
rms(total) = 0.22224E+02 rms(broyden)= 0.22224E+02
rms(prec ) = 0.22416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.4669 2.2703 2.2703 2.0567 1.8494 1.6486 1.6486 1.6691 1.1392 1.1392
0.9112 0.9112 0.7936 0.7936 0.5784 0.5784 0.5486 0.5486 0.3432 0.3432
0.5257 0.5257 0.2081 0.2081 0.4772 0.4772 0.4531 0.0088 0.0430 0.0430
0.2868 0.2868 0.3159 0.3159 0.1325 0.1325 0.1064 0.1855 0.1855 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12505.23988595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.40420347
PAW double counting = 736811.35288969 -736770.55985491
entropy T*S EENTRO = -0.00882304
eigenvalues EBANDS = -1298.22583081
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.83898788 eV
energy without entropy = -34.83016483 energy(sigma->0) = -34.83604686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2101329E+02 (-0.7000460E+01)
number of electron 111.0000244 magnetization
augmentation part 4.6970378 magnetization
Broyden mixing:
rms(total) = 0.24859E+02 rms(broyden)= 0.24859E+02
rms(prec ) = 0.24952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.4688 2.2900 2.2900 2.1097 1.8773 1.7220 1.6501 1.6501 1.1651 1.1651
0.8903 0.8903 0.7684 0.7684 0.6440 0.6440 0.5946 0.5946 0.3390 0.3390
0.2139 0.2139 0.5163 0.5163 0.5153 0.4650 0.4650 0.4060 0.4060 0.0088
0.0423 0.0423 0.1188 0.1188 0.2982 0.2982 0.1064 0.3440 0.2136 0.2136
0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12527.10170121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.55734800
PAW double counting = 647349.80526306 -647308.34298663
entropy T*S EENTRO = -0.00890916
eigenvalues EBANDS = -1258.17303004
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.82570231 eV
energy without entropy = -13.81679315 energy(sigma->0) = -13.82273259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6645609E+01 (-0.1210295E+01)
number of electron 110.9999908 magnetization
augmentation part 5.0001996 magnetization
Broyden mixing:
rms(total) = 0.20431E+02 rms(broyden)= 0.20430E+02
rms(prec ) = 0.20576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.4569 2.3124 2.3124 2.0318 2.0318 1.7191 1.6352 1.6352 1.1926 1.1926
0.8916 0.8916 0.7025 0.7025 0.7660 0.7660 0.5920 0.5920 0.3644 0.3644
0.4361 0.4361 0.1957 0.1957 0.0088 0.0419 0.0419 0.1625 0.1625 0.5691
0.4903 0.4903 0.1078 0.2936 0.2936 0.2178 0.2178 0.2037 0.2801 0.5037
0.4311 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12476.41877785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09698007
PAW double counting = 602843.87553247 -602802.56663149
entropy T*S EENTRO = -0.07030141
eigenvalues EBANDS = -1299.53520857
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.18009311 eV
energy without entropy = -7.10979170 energy(sigma->0) = -7.15665930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9926449E+01 (-0.7123308E+01)
number of electron 110.9999695 magnetization
augmentation part 5.1117518 magnetization
Broyden mixing:
rms(total) = 0.19523E+02 rms(broyden)= 0.19523E+02
rms(prec ) = 0.19624E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
2.7110 2.4583 2.2364 2.0268 2.0268 1.7181 1.5886 1.5886 1.4518 1.4518
0.9027 0.9027 0.9143 0.9143 0.7260 0.7260 0.6222 0.6222 0.4960 0.4960
0.5652 0.5113 0.5113 0.3468 0.3468 0.1963 0.1963 0.4677 0.3109 0.3109
0.4004 0.4004 0.3893 0.0088 0.0419 0.0419 0.2767 0.2767 0.1161 0.1161
0.1105 0.1942 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12410.30279386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55599052
PAW double counting = 531567.21258937 -531526.05838356
entropy T*S EENTRO = 0.00211073
eigenvalues EBANDS = -1351.10147071
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.74635616 eV
energy without entropy = 2.74424543 energy(sigma->0) = 2.74565258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2956336E+02 (-0.2718507E+02)
number of electron 110.9999893 magnetization
augmentation part 5.1893646 magnetization
Broyden mixing:
rms(total) = 0.25902E+02 rms(broyden)= 0.25901E+02
rms(prec ) = 0.25964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
2.7798 2.4485 2.2302 2.0511 2.0511 1.7193 1.6053 1.6053 1.4969 1.4969
0.8906 0.8906 0.8549 0.8549 0.7188 0.7188 0.7346 0.7346 0.5379 0.5379
0.5293 0.5293 0.5536 0.3941 0.3941 0.1808 0.1808 0.4147 0.4147 0.4191
0.4191 0.3645 0.2519 0.2519 0.0087 0.0409 0.0409 0.1246 0.1246 0.2661
0.2661 0.1889 0.1889 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12371.72820389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51782791
PAW double counting = 481929.20481532 -481887.73610948
entropy T*S EENTRO = 0.01176734
eigenvalues EBANDS = -1416.52541780
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.81700694 eV
energy without entropy = -26.82877428 energy(sigma->0) = -26.82092938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4695662E+02 (-0.3453668E+02)
number of electron 111.0000000 magnetization
augmentation part 4.9842202 magnetization
Broyden mixing:
rms(total) = 0.27099E+02 rms(broyden)= 0.27098E+02
rms(prec ) = 0.27150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
2.5098 2.5098 2.2435 2.0502 1.9114 1.7957 1.6637 1.6637 1.1826 1.1826
0.9666 0.8590 0.8590 0.7127 0.7127 0.6648 0.6648 0.6476 0.4997 0.4997
0.5220 0.5220 0.1910 0.1910 0.4875 0.4681 0.3732 0.3732 0.2896 0.2896
0.0087 0.0420 0.0522 0.0522 0.2892 0.2652 0.1661 0.1661 0.1049 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12376.19765252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73685226
PAW double counting = 473859.71463176 -473818.15921316
entropy T*S EENTRO = -0.03247625
eigenvalues EBANDS = -1365.36083927
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.13961650 eV
energy without entropy = 20.17209274 energy(sigma->0) = 20.15044191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3134408E+02 (-0.1124856E+02)
number of electron 111.0000603 magnetization
augmentation part 4.4891797 magnetization
Broyden mixing:
rms(total) = 0.41784E+02 rms(broyden)= 0.41784E+02
rms(prec ) = 0.41866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
2.5202 2.5202 2.2247 2.0734 1.8859 1.7740 1.6910 1.6910 1.1819 1.1819
1.0031 0.8362 0.8362 0.6788 0.6788 0.6882 0.6882 0.5278 0.5278 0.5748
0.4096 0.4096 0.4701 0.4701 0.5081 0.5081 0.1886 0.1886 0.4396 0.0087
0.0220 0.0512 0.0512 0.3234 0.3234 0.1716 0.1716 0.1037 0.1599 0.2404
0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12259.04432947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12343565
PAW double counting = 473624.89784741 -473583.30310381
entropy T*S EENTRO = -0.03720076
eigenvalues EBANDS = -1507.27942163
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.20445895 eV
energy without entropy = -11.16725818 energy(sigma->0) = -11.19205869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.5145449E+01 (-0.1128535E+01)
number of electron 110.9999786 magnetization
augmentation part 4.6105356 magnetization
Broyden mixing:
rms(total) = 0.47485E+02 rms(broyden)= 0.47485E+02
rms(prec ) = 0.47563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
2.5071 2.5071 2.2596 2.0575 1.9020 1.6902 1.6902 1.7590 1.2128 1.2128
1.0886 0.7238 0.7238 0.7904 0.7904 0.7137 0.6458 0.6458 0.5877 0.5877
0.4472 0.4472 0.4967 0.4967 0.1654 0.1654 0.4575 0.4575 0.4025 0.4025
0.0101 0.0089 0.0467 0.0467 0.2184 0.2184 0.0999 0.1800 0.1800 0.1625
0.2908 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12246.93164821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21545829
PAW double counting = 440422.12580844 -440380.68643032
entropy T*S EENTRO = -0.06515603
eigenvalues EBANDS = -1514.15535625
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.05901040 eV
energy without entropy = -5.99385437 energy(sigma->0) = -6.03729172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1316957E+01 (-0.7211081E-01)
number of electron 111.0000028 magnetization
augmentation part 4.5946863 magnetization
Broyden mixing:
rms(total) = 0.47405E+02 rms(broyden)= 0.47405E+02
rms(prec ) = 0.47480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.5298 2.4189 2.2468 2.0769 1.8563 1.6451 1.6451 1.7077 1.4361 1.1989
1.1989 0.8055 0.8055 0.8466 0.8466 0.5424 0.5424 0.7067 0.6878 0.6878
0.5395 0.5395 0.2074 0.2074 0.5171 0.5171 0.2338 0.2338 0.0087 0.0442
0.0466 0.0850 0.0926 0.1771 0.1771 0.2235 0.2235 0.4713 0.4713 0.4337
0.2839 0.3389 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12250.66033044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.50938650
PAW double counting = 446854.18075483 -446812.79728594
entropy T*S EENTRO = -0.08575751
eigenvalues EBANDS = -1509.32713481
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.74205369 eV
energy without entropy = -4.65629618 energy(sigma->0) = -4.71346785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1339565E+02 (-0.8584659E+00)
number of electron 111.0000054 magnetization
augmentation part 4.5340846 magnetization
Broyden mixing:
rms(total) = 0.49412E+02 rms(broyden)= 0.49412E+02
rms(prec ) = 0.49485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
2.5297 2.4098 2.1999 2.0771 1.7605 1.7605 1.6689 1.6689 1.5043 1.2103
1.2103 0.9030 0.9030 0.8367 0.8367 0.7815 0.6707 0.6707 0.6314 0.6314
0.4445 0.4445 0.5434 0.5434 0.3518 0.3518 0.1671 0.1671 0.5044 0.4563
0.4563 0.0048 0.0084 0.0461 0.0461 0.0991 0.1704 0.1704 0.2665 0.2665
0.1881 0.3199 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12267.89888178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44264287
PAW double counting = 450078.48894651 -450036.70885128
entropy T*S EENTRO = 0.00359039
eigenvalues EBANDS = -1481.11216364
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.65359674 eV
energy without entropy = 8.65000635 energy(sigma->0) = 8.65239994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5566400E-01 (-0.1935546E+00)
number of electron 110.9999986 magnetization
augmentation part 4.5040933 magnetization
Broyden mixing:
rms(total) = 0.50104E+02 rms(broyden)= 0.50104E+02
rms(prec ) = 0.50177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.3880 2.2348 2.2348 2.1920 1.6768 1.6768 1.6265 1.6265 1.2679 1.2679
0.9869 0.9869 0.8654 0.8654 0.7850 0.6544 0.6544 0.5683 0.5683 0.1754
0.1754 0.5353 0.5353 0.4061 0.4061 0.4551 0.4551 0.0268 0.0086 0.2784
0.2784 0.0714 0.1265 0.1265 0.3415 0.3415 0.1804 0.1804 0.2775 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12268.24634300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53414224
PAW double counting = 456590.69487072 -456548.91928849
entropy T*S EENTRO = -0.00619712
eigenvalues EBANDS = -1480.89756529
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.59793273 eV
energy without entropy = 8.60412985 energy(sigma->0) = 8.59999844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2837310E+00 (-0.1139830E+01)
number of electron 111.0000410 magnetization
augmentation part 5.0221850 magnetization
Broyden mixing:
rms(total) = 0.51068E+02 rms(broyden)= 0.51068E+02
rms(prec ) = 0.51108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.3866 2.2946 2.2946 2.1752 1.7813 1.7813 1.5741 1.5741 1.2730 1.2730
0.8933 0.8933 0.9001 0.9001 0.8056 0.7020 0.7020 0.5832 0.5832 0.5751
0.5751 0.4429 0.4429 0.1815 0.1815 0.2439 0.2439 0.4160 0.4160 0.0086
0.0271 0.0686 0.1243 0.1243 0.3390 0.3390 0.2896 0.2896 0.1689 0.2237
0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12228.46295624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54711403
PAW double counting = 476224.58600896 -476182.56374231
entropy T*S EENTRO = 0.01338437
eigenvalues EBANDS = -1520.24392078
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.31420170 eV
energy without entropy = 8.30081733 energy(sigma->0) = 8.30974024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6552870E+04 (-0.7332377E+04)
number of electron 111.0000143 magnetization
augmentation part 4.9684911 magnetization
Broyden mixing:
rms(total) = 0.50181E+02 rms(broyden)= 0.50181E+02
rms(prec ) = 0.50225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.3986 2.2696 2.2696 2.1942 1.7712 1.7712 1.5812 1.5812 1.2743 1.2743
0.9065 0.9065 0.8621 0.8621 0.8120 0.7310 0.7310 0.5742 0.5742 0.5808
0.5808 0.4371 0.4371 0.1399 0.1399 0.2523 0.2523 0.0086 0.0575 0.1370
0.1370 0.1210 0.1210 0.1350 0.4163 0.4163 0.2811 0.2811 0.3425 0.3425
0.2566 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12225.99992358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94038424
PAW double counting = 542342.97414546 -542300.44287135
entropy T*S EENTRO = -0.01498352
eigenvalues EBANDS = -8076.45120921
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6544.55614429 eV
energy without entropy = -6544.54116077 energy(sigma->0) = -6544.55114978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6549255E+04 (-0.9928175E+02)
number of electron 111.0000029 magnetization
augmentation part 4.9589832 magnetization
Broyden mixing:
rms(total) = 0.50405E+02 rms(broyden)= 0.50404E+02
rms(prec ) = 0.50449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.3910 2.3910 2.1854 2.1854 1.8349 1.8349 1.5680 1.5680 1.2908 1.2908
1.1056 1.1056 0.8023 0.8023 0.8776 0.8776 0.7696 0.5961 0.5961 0.1704
0.1704 0.5084 0.5084 0.5182 0.5182 0.3982 0.3982 0.3625 0.3625 0.2960
0.2960 0.0086 0.0315 0.0869 0.1284 0.1284 0.1468 0.2016 0.2016 0.3245
0.3245 0.3185 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12225.91853549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02757949
PAW double counting = 568877.53142227 -568835.68370753
entropy T*S EENTRO = -0.07936334
eigenvalues EBANDS = -1526.61651267
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69919640 eV
energy without entropy = 4.77855973 energy(sigma->0) = 4.72565084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1303059E+02 (-0.5112200E+01)
number of electron 110.9999912 magnetization
augmentation part 4.3448206 magnetization
Broyden mixing:
rms(total) = 0.43569E+02 rms(broyden)= 0.43568E+02
rms(prec ) = 0.43661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7676
2.3989 2.2288 2.1858 2.1858 1.8564 1.8564 1.6697 1.5770 1.5770 1.3125
1.3125 0.8601 0.8601 0.8691 0.8691 0.8193 0.6359 0.6359 0.6533 0.6533
0.6496 0.1802 0.1802 0.5246 0.5246 0.4015 0.4015 0.2936 0.2936 0.4462
0.3696 0.3696 0.0086 0.0534 0.0872 0.1282 0.1282 0.1378 0.1887 0.1887
0.2409 0.3385 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12238.44510672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16397465
PAW double counting = 690214.57102438 -690173.16372315
entropy T*S EENTRO = -0.02058092
eigenvalues EBANDS = -1527.87529136
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.33138944 eV
energy without entropy = -8.31080852 energy(sigma->0) = -8.32452914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4300345E+01 (-0.4363327E+00)
number of electron 110.9999792 magnetization
augmentation part 4.4989931 magnetization
Broyden mixing:
rms(total) = 0.31004E+02 rms(broyden)= 0.31004E+02
rms(prec ) = 0.31093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.4362 2.3356 2.3356 1.6992 1.6992 1.5719 1.5719 1.5632 1.3159 1.1002
1.1002 1.0443 0.9252 0.9252 0.7628 0.6999 0.6999 0.5734 0.5734 0.5468
0.5468 0.3955 0.3955 0.4224 0.4224 0.3173 0.3173 0.1376 0.1376 0.0085
0.0329 0.1257 0.1257 0.1071 0.1574 0.3708 0.3193 0.3193 0.2195 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12236.25414273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40283762
PAW double counting = 881519.63185756 -881478.25741066
entropy T*S EENTRO = -0.08123953
eigenvalues EBANDS = -1524.91126084
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.03104490 eV
energy without entropy = -3.94980538 energy(sigma->0) = -4.00396506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1103842E+02 (-0.2012712E+01)
number of electron 110.9999998 magnetization
augmentation part 4.4280504 magnetization
Broyden mixing:
rms(total) = 0.44570E+02 rms(broyden)= 0.44570E+02
rms(prec ) = 0.44654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
2.4356 2.3190 2.3190 1.6967 1.6967 1.7458 1.6484 1.6076 1.2442 1.2442
1.1120 1.1120 0.9060 0.9060 0.7404 0.7404 0.6796 0.6796 0.5907 0.5907
0.5280 0.5280 0.3975 0.3975 0.3211 0.3211 0.1406 0.1406 0.4122 0.4122
0.0085 0.0843 0.0843 0.0724 0.1430 0.1555 0.3629 0.2418 0.2418 0.3076
0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12195.77529384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.26555439
PAW double counting = 627658.33241828 -627616.38089776
entropy T*S EENTRO = 0.00190330
eigenvalues EBANDS = -1551.87461984
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.00737821 eV
energy without entropy = 7.00547491 energy(sigma->0) = 7.00674378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1796538E+01 (-0.8169171E+00)
number of electron 111.0000090 magnetization
augmentation part 4.4825686 magnetization
Broyden mixing:
rms(total) = 0.46425E+02 rms(broyden)= 0.46425E+02
rms(prec ) = 0.46506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
2.4387 2.3417 2.3417 1.7518 1.7125 1.7125 1.5601 1.4948 1.4948 1.1686
1.0955 1.0955 0.9486 0.9486 0.7495 0.7495 0.6420 0.6420 0.6572 0.6572
0.4888 0.4888 0.3954 0.3954 0.0085 0.1030 0.1030 0.1404 0.1404 0.4634
0.4159 0.4159 0.3854 0.0864 0.2890 0.2890 0.3102 0.3102 0.1603 0.1919
0.1919 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12167.18935476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16102563
PAW double counting = 663190.14999135 -663148.23718275
entropy T*S EENTRO = 0.02280859
eigenvalues EBANDS = -1581.13476181
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.21083993 eV
energy without entropy = 5.18803134 energy(sigma->0) = 5.20323706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2688166E+01 (-0.1129260E+01)
number of electron 110.9999925 magnetization
augmentation part 4.4570330 magnetization
Broyden mixing:
rms(total) = 0.45635E+02 rms(broyden)= 0.45635E+02
rms(prec ) = 0.45710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.4063 2.4063 2.3608 1.9010 1.7577 1.7577 1.4988 1.4988 1.5443 1.2912
1.1662 1.1662 1.1264 0.9143 0.9143 0.8958 0.7444 0.7444 0.5524 0.5524
0.6225 0.6225 0.4003 0.4003 0.4885 0.4885 0.4207 0.4207 0.1418 0.1418
0.0085 0.0928 0.0928 0.2903 0.2903 0.0807 0.3758 0.1485 0.1549 0.3084
0.3084 0.2134 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12171.47294325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.37771980
PAW double counting = 700484.17708175 -700442.11051215
entropy T*S EENTRO = -0.00427096
eigenvalues EBANDS = -1573.50638327
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.89900558 eV
energy without entropy = 7.90327654 energy(sigma->0) = 7.90042923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9003139E-01 (-0.4878713E+00)
number of electron 110.9999917 magnetization
augmentation part 4.5569532 magnetization
Broyden mixing:
rms(total) = 0.43737E+02 rms(broyden)= 0.43737E+02
rms(prec ) = 0.43796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
2.4170 2.3455 2.3455 1.6668 1.6668 1.7991 1.7186 1.5256 1.5256 1.5439
1.1755 1.1755 0.8855 0.8855 0.9550 0.9550 0.7744 0.7744 0.6228 0.6228
0.5308 0.5308 0.4081 0.4081 0.5275 0.5275 0.1434 0.1434 0.2772 0.2772
0.3915 0.3915 0.3461 0.3461 0.3790 0.0131 0.0082 0.0766 0.0766 0.1468
0.1816 0.2134 0.2908 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12196.64117743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65569369
PAW double counting = 831716.72585582 -831675.06526458
entropy T*S EENTRO = 0.02458643
eigenvalues EBANDS = -1549.14897063
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.98903697 eV
energy without entropy = 7.96445054 energy(sigma->0) = 7.98084149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1597373E+01 (-0.1651114E+00)
number of electron 110.9999954 magnetization
augmentation part 4.6618805 magnetization
Broyden mixing:
rms(total) = 0.44502E+02 rms(broyden)= 0.44502E+02
rms(prec ) = 0.44551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
2.4610 2.1187 2.0431 2.0431 1.8471 1.8471 1.8153 1.5426 1.1995 1.1995
0.7848 0.7848 0.8825 0.8825 0.7380 0.7380 0.7348 0.7348 0.4856 0.4856
0.6044 0.6044 0.4639 0.4639 0.2170 0.2170 0.4265 0.4265 0.0084 0.3966
0.2771 0.2771 0.1087 0.1087 0.0967 0.1218 0.2812 0.2812 0.2056 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12203.96125179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73406749
PAW double counting = 878781.37042273 -878739.77459416
entropy T*S EENTRO = -0.09607294
eigenvalues EBANDS = -1540.12447521
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.58640979 eV
energy without entropy = 9.68248274 energy(sigma->0) = 9.61843411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6117100E+04 (-0.6056944E+04)
number of electron 111.0025394 magnetization
augmentation part 3.3272196 magnetization
Broyden mixing:
rms(total) = 0.25313E+02 rms(broyden)= 0.25246E+02
rms(prec ) = 0.25692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.4656 2.0947 2.0456 2.0456 1.8596 1.8596 1.7737 1.5978 1.1892 1.1892
0.7816 0.7816 0.8829 0.8829 0.7689 0.7689 0.7109 0.7109 0.4804 0.4804
0.5911 0.5911 0.4793 0.4793 0.2216 0.2216 0.4180 0.4180 0.0104 0.0087
0.3914 0.2807 0.2807 0.1167 0.1167 0.0808 0.1112 0.2819 0.2819 0.2012
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12307.32192088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39160954
PAW double counting = 1498729.17251380 -1498687.48241191
entropy T*S EENTRO = -0.01158247
eigenvalues EBANDS = -7558.69970037
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6107.51317863 eV
energy without entropy = -6107.50159615 energy(sigma->0) = -6107.50931780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6087190E+04 (-0.7405314E+03)
number of electron 110.9998894 magnetization
augmentation part 4.3736699 magnetization
Broyden mixing:
rms(total) = 0.36875E+02 rms(broyden)= 0.36846E+02
rms(prec ) = 0.36989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
2.4633 2.1988 2.0556 2.0556 1.8909 1.8909 1.7498 1.3287 1.3287 1.0651
0.9133 0.9133 0.9653 0.7953 0.7953 0.7761 0.7761 0.6697 0.6697 0.4637
0.4637 0.5118 0.5118 0.5840 0.2230 0.2230 0.4366 0.4366 0.0027 0.0084
0.4507 0.2994 0.2994 0.3919 0.1059 0.1059 0.2799 0.2799 0.2336 0.2022
0.1025 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12308.69425967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50799577
PAW double counting = 1497533.14924594 -1497491.45342624
entropy T*S EENTRO = -0.02771652
eigenvalues EBANDS = -1475.24315462
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.32300167 eV
energy without entropy = -20.29528516 energy(sigma->0) = -20.31376283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2390703E+05 (-0.2141024E+05)
number of electron 112.8150768 magnetization
augmentation part 2.9032748 magnetization
Broyden mixing:
rms(total) = 0.15542E+02 rms(broyden)= 0.15396E+02
rms(prec ) = 0.16169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
2.4656 2.2026 2.0550 2.0550 1.8888 1.8888 1.7507 1.3261 1.3261 1.0501
0.9144 0.9144 0.9654 0.8002 0.8002 0.7876 0.7876 0.6675 0.6675 0.4640
0.4640 0.5199 0.5199 0.5668 0.2223 0.2223 0.4277 0.4277 0.4593 0.0027
0.0084 0.0257 0.4002 0.3026 0.3026 0.1075 0.1075 0.1082 0.1082 0.1958
0.2816 0.2816 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12421.66853060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11491126
PAW double counting = 1625362.32078841 -1625321.43268887
entropy T*S EENTRO = -0.05438185
eigenvalues EBANDS = -25268.07320612
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23927.35479412 eV
energy without entropy = -23927.30041227 energy(sigma->0) = -23927.33666683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2389832E+05 (-0.9442070E+03)
number of electron 112.8459851 magnetization
augmentation part 3.4791251 magnetization
Broyden mixing:
rms(total) = 0.17206E+02 rms(broyden)= 0.17123E+02
rms(prec ) = 0.17281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
2.4644 2.2322 2.0632 2.0632 1.9228 1.9228 1.7323 1.3246 1.3246 1.1365
1.0044 1.0044 0.8809 0.8809 0.7974 0.7974 0.6223 0.6223 0.7043 0.6243
0.6243 0.4428 0.4428 0.5799 0.4522 0.4522 0.2203 0.2203 0.3867 0.3867
0.4018 0.0027 0.0084 0.0343 0.1082 0.1082 0.0926 0.1314 0.2532 0.2532
0.2108 0.2798 0.2798 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12423.64106435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.04676146
PAW double counting = 1616795.54827465 -1616754.66884803
entropy T*S EENTRO = -0.04449245
eigenvalues EBANDS = -1374.71110761
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.03216266 eV
energy without entropy = -28.98767022 energy(sigma->0) = -29.01733185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3146662E+03 (-0.1003397E+03)
number of electron 116.8448120 magnetization
augmentation part 2.5164361 magnetization
Broyden mixing:
rms(total) = 0.18300E+02 rms(broyden)= 0.18297E+02
rms(prec ) = 0.18560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.3852 2.0748 2.0748 1.7981 1.7981 1.6563 1.4826 1.0866 1.0866 1.0033
1.0033 0.8322 0.8322 0.9570 0.6950 0.6950 0.6963 0.6963 0.4701 0.4701
0.5145 0.5145 0.5123 0.4088 0.4088 0.3435 0.3435 0.1707 0.1707 0.2112
0.2112 0.0027 0.0172 0.0345 0.0961 0.0961 0.1480 0.1480 0.2479 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12442.01596667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05986600
PAW double counting = 1581568.35350920 -1581527.00515330
entropy T*S EENTRO = 0.03420241
eigenvalues EBANDS = -1664.56313109
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.69835978 eV
energy without entropy = -343.73256219 energy(sigma->0) = -343.70976058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1260314E+03 ( 0.1300347E+02)
number of electron 120.4203033 magnetization
augmentation part 3.6989446 magnetization
Broyden mixing:
rms(total) = 0.51098E+02 rms(broyden)= 0.51098E+02
rms(prec ) = 0.51214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.3997 2.0760 2.0760 1.7944 1.7944 1.6609 1.4971 1.0905 1.0905 1.0102
1.0102 0.8143 0.8143 0.9203 0.6865 0.6865 0.6878 0.6878 0.4669 0.4669
0.5213 0.5213 0.5080 0.4022 0.4022 0.3475 0.3475 0.1887 0.1887 0.2038
0.2038 0.0021 0.0021 0.0328 0.0328 0.0955 0.0955 0.1463 0.1463 0.2516
0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12373.67718077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06848801
PAW double counting = 1300909.08493552 -1300866.54635066
entropy T*S EENTRO = 0.01858560
eigenvalues EBANDS = -1858.11659080
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -469.72979942 eV
energy without entropy = -469.74838502 energy(sigma->0) = -469.73599462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1022737E+03 (-0.3525979E+02)
number of electron 123.7200014 magnetization
augmentation part 2.5553317 magnetization
Broyden mixing:
rms(total) = 0.42599E+02 rms(broyden)= 0.42599E+02
rms(prec ) = 0.42789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.4028 1.9989 1.9989 1.8491 1.8491 1.7635 1.6268 1.0911 1.0911 1.0174
0.8675 0.8675 0.7977 0.7977 0.8066 0.7052 0.7052 0.5997 0.5997 0.5015
0.5015 0.5888 0.4366 0.4366 0.4483 0.1797 0.1797 0.2551 0.2551 0.2787
0.2787 0.3254 0.2871 0.1232 0.1232 0.0028 0.0052 0.0357 0.0357 0.0818
0.1329 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12373.69209966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90754590
PAW double counting = 1306076.19782224 -1306033.55757670
entropy T*S EENTRO = -0.00582893
eigenvalues EBANDS = -1963.29168763
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.00351112 eV
energy without entropy = -571.99768218 energy(sigma->0) = -572.00156814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1274374E+04 (-0.1391432E+04)
number of electron 123.5300190 magnetization
augmentation part 1.9351293 magnetization
Broyden mixing:
rms(total) = 0.55858E+02 rms(broyden)= 0.55858E+02
rms(prec ) = 0.55943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
2.3998 2.0129 2.0129 1.8429 1.8429 1.7030 1.6245 1.0864 1.0864 1.0326
0.9016 0.9016 0.8535 0.7639 0.7639 0.7431 0.7431 0.6110 0.6110 0.5026
0.5026 0.5423 0.4356 0.4356 0.4394 0.3064 0.3064 0.1759 0.1759 0.3238
0.2903 0.2302 0.2302 0.1303 0.1303 0.0146 0.0028 0.0056 0.0361 0.0361
0.0809 0.1297 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12416.12944165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.76740773
PAW double counting = 1318438.72562066 -1318394.77674410
entropy T*S EENTRO = -0.05451753
eigenvalues EBANDS = -3201.34777402
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1846.37713524 eV
energy without entropy = -1846.32261771 energy(sigma->0) = -1846.35896273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2325018E+08 (-0.1333249E+08)
number of electron 117.4668165 magnetization
augmentation part 0.4068123 magnetization
Broyden mixing:
rms(total) = 0.34338E+02 rms(broyden)= 0.34262E+02
rms(prec ) = 0.35457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.4001 2.0154 2.0154 1.8704 1.8704 1.7240 1.5778 1.0852 1.0852 0.9670
0.9670 0.7807 0.7807 0.9016 0.8446 0.6845 0.6845 0.6296 0.6296 0.5012
0.5012 0.5533 0.4397 0.4397 0.4441 0.3060 0.3060 0.3217 0.1860 0.1860
0.2804 0.2191 0.2191 0.1986 0.1561 0.1111 0.1111 0.0103 0.0103 0.0025
0.0125 0.0717 0.0665 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12418.63768117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.80735049
PAW double counting = 1349887.72154927 -1349843.88320477
entropy T*S EENTRO = -0.04047545
eigenvalues EBANDS = -23253377.44169287
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23252025.03584085 eV
energy without entropy =-23252024.99536539 energy(sigma->0) =-23252025.02234903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2325176E+08 (-0.2643835E+04)
number of electron 120.2861243 magnetization
augmentation part 2.6441321 magnetization
Broyden mixing:
rms(total) = 0.96774E+01 rms(broyden)= 0.94980E+01
rms(prec ) = 0.98094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.4512 2.0483 2.0483 1.8469 1.8469 1.1323 1.0217 1.0217 0.8950 0.8950
0.7669 0.7375 0.7375 0.6431 0.6431 0.5934 0.5297 0.5297 0.4203 0.4203
0.3961 0.3961 0.2305 0.2305 0.3588 0.2389 0.2389 0.2531 0.2126 0.0296
0.1268 0.1268 0.1006 0.0675 0.0675 0.0028 0.0090 0.0758 0.0252 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12378.92171373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.83341909
PAW double counting = 1326899.60438041 -1326855.46176860
entropy T*S EENTRO = -0.02542983
eigenvalues EBANDS = -1658.11150233
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.64430132 eV
energy without entropy = -265.61887149 energy(sigma->0) = -265.63582471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1681684E+03 (-0.9633794E+02)
number of electron 123.1329234 magnetization
augmentation part 3.3813661 magnetization
Broyden mixing:
rms(total) = 0.40071E+02 rms(broyden)= 0.40069E+02
rms(prec ) = 0.40116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
2.4394 2.0653 2.0653 1.8139 1.8139 1.0743 1.0743 1.1198 0.8458 0.8458
0.6450 0.6450 0.7785 0.7785 0.7520 0.6025 0.6025 0.5956 0.4149 0.4149
0.3716 0.3716 0.3233 0.3233 0.3126 0.2185 0.2185 0.2113 0.2113 0.0302
0.0552 0.0552 0.0027 0.0114 0.0371 0.0371 0.1041 0.1041 0.0997 0.0948
0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12369.30105416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27606385
PAW double counting = 1160134.05875041 -1160088.40775345
entropy T*S EENTRO = -0.03145434
eigenvalues EBANDS = -1495.50873563
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.47586964 eV
energy without entropy = -97.44441530 energy(sigma->0) = -97.46538486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3730152E+07 (-0.3726497E+07)
number of electron 113.7209867 magnetization
augmentation part 4.5137113 magnetization
Broyden mixing:
rms(total) = 0.26794E+02 rms(broyden)= 0.26793E+02
rms(prec ) = 0.27008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
2.4153 2.0786 2.0786 1.8034 1.8034 1.1367 1.0380 1.0380 0.8905 0.8905
0.7032 0.7032 0.7639 0.7639 0.7188 0.5565 0.5565 0.6015 0.4451 0.4451
0.4313 0.4313 0.3042 0.3042 0.3328 0.2060 0.2060 0.2228 0.2228 0.0759
0.0759 0.0292 0.0917 0.0917 0.1133 0.1133 0.1000 0.0026 0.0026 0.0157
0.0522 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12373.62881467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29752981
PAW double counting = 1150363.05558483 -1150317.03108179
entropy T*S EENTRO = -0.03028281
eigenvalues EBANDS = -3731645.95796593
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3730249.85671689 eV
energy without entropy = -3730249.82643407 energy(sigma->0) = -3730249.84662262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3730253E+07 (-0.9585297E+03)
number of electron 122.1054839 magnetization
augmentation part 4.7919807 magnetization
Broyden mixing:
rms(total) = 0.33344E+02 rms(broyden)= 0.33344E+02
rms(prec ) = 0.33394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
2.3629 2.1115 2.1115 1.7839 1.7839 1.0729 1.0729 1.1361 0.9301 0.9301
0.7218 0.7218 0.7692 0.7692 0.7055 0.5374 0.5374 0.4842 0.4842 0.5154
0.5154 0.3078 0.3078 0.3643 0.3643 0.1920 0.1920 0.2242 0.2242 0.0982
0.0982 0.0321 0.1222 0.1222 0.1164 0.1164 0.0714 0.0714 0.0027 0.0072
0.0177 0.0520 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12357.64263143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03042625
PAW double counting = 1145316.34915276 -1145270.43898653
entropy T*S EENTRO = -0.02540900
eigenvalues EBANDS = -1400.70779425
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.00307147 eV
energy without entropy = 3.02848047 energy(sigma->0) = 3.01154113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1866299E+02 ( 0.6508128E+02)
number of electron 118.8773226 magnetization
augmentation part 5.1392381 magnetization
Broyden mixing:
rms(total) = 0.27984E+02 rms(broyden)= 0.27984E+02
rms(prec ) = 0.28028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.4175 2.1278 2.1278 1.6563 1.6563 1.6357 1.0458 1.0458 1.0696 0.8095
0.8095 0.8559 0.8559 0.5789 0.5789 0.6048 0.6048 0.6149 0.6149 0.4176
0.4176 0.4463 0.4463 0.3072 0.3072 0.2876 0.2276 0.2276 0.1903 0.1903
0.0309 0.0834 0.0834 0.1514 0.1514 0.0027 0.0057 0.0166 0.0759 0.0759
0.0395 0.0515 0.1016 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12386.99328038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88394515
PAW double counting = 1187618.48332361 -1187572.63436690
entropy T*S EENTRO = 0.02475016
eigenvalues EBANDS = -1359.53662741
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.66605790 eV
energy without entropy = 21.64130774 energy(sigma->0) = 21.65780785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1269701E+01 ( 0.2955652E+02)
number of electron 116.5817659 magnetization
augmentation part 4.4074009 magnetization
Broyden mixing:
rms(total) = 0.38854E+02 rms(broyden)= 0.38854E+02
rms(prec ) = 0.38912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
2.3968 2.2648 1.8468 1.8468 1.5663 1.1416 1.0643 1.0643 0.9132 0.9132
0.8602 0.6505 0.6505 0.5931 0.5931 0.5176 0.5176 0.3984 0.3577 0.3577
0.3271 0.3271 0.2295 0.2295 0.2632 0.2129 0.1604 0.1604 0.1018 0.1018
0.0441 0.0441 0.0278 0.0859 0.0859 0.0392 0.0392 0.0183 0.0047 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12432.65980974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09091359
PAW double counting = 1320629.74267655 -1320584.39696780
entropy T*S EENTRO = 0.01486291
eigenvalues EBANDS = -1312.83363254
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.39635663 eV
energy without entropy = 20.38149372 energy(sigma->0) = 20.39140232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2350274E+02 ( 0.2423743E+02)
number of electron 119.3475643 magnetization
augmentation part 5.2687752 magnetization
Broyden mixing:
rms(total) = 0.39250E+02 rms(broyden)= 0.39250E+02
rms(prec ) = 0.39300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5817
2.3959 2.3003 1.9504 1.9504 1.4775 1.1404 1.0433 0.9642 0.9642 0.8930
0.8930 0.5276 0.5276 0.6764 0.6764 0.6619 0.5787 0.5787 0.4463 0.3567
0.3567 0.3057 0.3057 0.2504 0.2504 0.2589 0.2085 0.1611 0.1611 0.1030
0.1030 0.0400 0.0400 0.0271 0.0873 0.0873 0.0383 0.0383 0.0181 0.0036
0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12365.34473421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.34539697
PAW double counting = 1296730.35599088 -1296684.87327955
entropy T*S EENTRO = 0.01893115
eigenvalues EBANDS = -1397.04700712
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.10638822 eV
energy without entropy = -3.12531937 energy(sigma->0) = -3.11269860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2741287E+03 ( 0.6217864E+01)
number of electron 118.9198493 magnetization
augmentation part 4.8526218 magnetization
Broyden mixing:
rms(total) = 0.49200E+02 rms(broyden)= 0.49200E+02
rms(prec ) = 0.49243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
2.3781 2.3781 1.8943 1.8943 1.7710 1.1247 1.0793 1.0093 0.8784 0.8784
0.9297 0.7542 0.7542 0.5923 0.5923 0.5877 0.4481 0.4481 0.5150 0.5150
0.3767 0.3767 0.2912 0.2912 0.2252 0.2252 0.2208 0.2208 0.1663 0.1663
0.1044 0.1044 0.0410 0.0410 0.0278 0.0821 0.0821 0.0373 0.0373 0.0186
0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12400.15956261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16720830
PAW double counting = 1494353.63098688 -1494309.48293559
entropy T*S EENTRO = -0.00288338
eigenvalues EBANDS = -1639.82620113
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277.23507386 eV
energy without entropy = -277.23219048 energy(sigma->0) = -277.23411273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7032702E+01 ( 0.1945048E+01)
number of electron 123.6162815 magnetization
augmentation part 3.9484678 magnetization
Broyden mixing:
rms(total) = 0.28893E+02 rms(broyden)= 0.28893E+02
rms(prec ) = 0.29073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
2.4165 2.2135 1.9654 1.9654 1.5852 1.3656 1.0627 0.8881 0.8881 0.8593
0.8593 0.7795 0.7795 0.5740 0.5740 0.4999 0.4999 0.5881 0.4982 0.4982
0.4069 0.3572 0.2916 0.2916 0.2681 0.2681 0.1997 0.1997 0.1307 0.1307
0.1692 0.1692 0.0264 0.0859 0.0859 0.0799 0.0201 0.0201 0.0054 0.0054
0.0189 0.0411 0.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12402.31273904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27466682
PAW double counting = 1589098.54697670 -1589054.79836393
entropy T*S EENTRO = 0.02520270
eigenvalues EBANDS = -1630.37642905
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.20237214 eV
energy without entropy = -270.22757484 energy(sigma->0) = -270.21077304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2688899E+03 (-0.2534339E+03)
number of electron 121.1925373 magnetization
augmentation part 4.0649725 magnetization
Broyden mixing:
rms(total) = 0.25559E+02 rms(broyden)= 0.25559E+02
rms(prec ) = 0.25640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
2.4191 2.2653 1.9653 1.9653 1.7389 1.1112 1.1112 1.0806 1.0109 0.7866
0.7866 0.7527 0.7527 0.6716 0.5858 0.5858 0.5412 0.5412 0.4694 0.4281
0.4281 0.3689 0.2678 0.2678 0.3017 0.3017 0.1989 0.1989 0.1428 0.1428
0.1763 0.1589 0.1589 0.0267 0.0803 0.0803 0.0857 0.0211 0.0211 0.0057
0.0057 0.0191 0.0383 0.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12392.62246702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91781002
PAW double counting = 1463947.89995953 -1463904.44782485
entropy T*S EENTRO = -0.01104662
eigenvalues EBANDS = -1912.26699915
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.09225441 eV
energy without entropy = -539.08120780 energy(sigma->0) = -539.08857221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4129287E+03 ( 0.2673467E+02)
number of electron 128.8293783 magnetization
augmentation part 5.0088168 magnetization
Broyden mixing:
rms(total) = 0.15162E+02 rms(broyden)= 0.15161E+02
rms(prec ) = 0.15400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
2.4609 2.0524 1.9075 1.6654 1.2858 1.2858 1.0863 1.0863 0.8179 0.8179
0.7100 0.6078 0.6078 0.5629 0.5629 0.6024 0.3933 0.3933 0.3859 0.2542
0.2542 0.3160 0.1778 0.1778 0.2207 0.2207 0.1215 0.1215 0.1497 0.1497
0.0954 0.0681 0.0681 0.0236 0.0158 0.0036 0.0357 0.0178 0.0178 0.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12421.01899012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10926593
PAW double counting = 1490956.63137413 -1490913.30295227
entropy T*S EENTRO = 0.00276602
eigenvalues EBANDS = -1469.02336655
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16358919 eV
energy without entropy = -126.16635521 energy(sigma->0) = -126.16451120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1360277E+04 (-0.1341107E+04)
number of electron 124.8308846 magnetization
augmentation part 3.9313276 magnetization
Broyden mixing:
rms(total) = 0.45716E+02 rms(broyden)= 0.45715E+02
rms(prec ) = 0.45778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
2.4587 2.0621 1.8901 1.6693 1.2775 1.2775 1.0892 1.0892 0.8136 0.8136
0.7199 0.6102 0.6102 0.5638 0.5638 0.6048 0.3910 0.3910 0.3896 0.2615
0.2615 0.3165 0.2255 0.2255 0.1788 0.1788 0.1157 0.1157 0.1467 0.1467
0.0939 0.0715 0.0715 0.0267 0.0112 0.0112 0.0009 0.0357 0.0211 0.0211
0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12460.11509237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.87982489
PAW double counting = 1272231.45759439 -1272188.12423047
entropy T*S EENTRO = 0.00421153
eigenvalues EBANDS = -2797.98133402
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.44071238 eV
energy without entropy = -1486.44492391 energy(sigma->0) = -1486.44211622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1430650E+04 (-0.9940113E+02)
number of electron 118.6675871 magnetization
augmentation part 3.9718258 magnetization
Broyden mixing:
rms(total) = 0.42238E+02 rms(broyden)= 0.42238E+02
rms(prec ) = 0.42286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
2.4770 2.0732 1.9071 1.6209 1.3437 1.3437 1.1883 1.1883 0.8399 0.8399
0.7173 0.5892 0.5892 0.5633 0.5633 0.4947 0.4947 0.3099 0.3099 0.3927
0.3015 0.3015 0.3014 0.2288 0.2288 0.1553 0.1553 0.1688 0.1688 0.0834
0.0834 0.0906 0.0821 0.0821 0.0238 0.0192 0.0030 0.0340 0.0205 0.0205
0.0048 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12460.68551406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92777727
PAW double counting = 1274067.77011309 -1274024.45792192
entropy T*S EENTRO = 0.00856632
eigenvalues EBANDS = -1362.79201072
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.79067635 eV
energy without entropy = -55.79924266 energy(sigma->0) = -55.79353178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.4224493E+04 ( 0.1455219E+02)
number of electron 128.5311258 magnetization
augmentation part 3.3672865 magnetization
Broyden mixing:
rms(total) = 0.34427E+02 rms(broyden)= 0.34427E+02
rms(prec ) = 0.34495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5224
2.4765 2.0711 1.9078 1.6306 1.3344 1.3344 1.1876 1.1876 0.8382 0.8382
0.7172 0.5949 0.5949 0.5673 0.5673 0.4816 0.4816 0.3107 0.3107 0.3905
0.3656 0.2734 0.2734 0.2279 0.2279 0.1660 0.1660 0.1789 0.1789 0.0743
0.0743 0.0897 0.0841 0.0841 0.0217 0.0217 0.0422 0.0028 0.0328 0.0205
0.0205 0.0046 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12466.21216604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45012071
PAW double counting = 1249350.94128681 -1249307.54016461
entropy T*S EENTRO = 0.01870922
eigenvalues EBANDS = -5576.37968352
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4280.28358377 eV
energy without entropy = -4280.30229299 energy(sigma->0) = -4280.28982017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2295875E+03 (-0.3666088E+04)
number of electron 128.8236232 magnetization
augmentation part 3.8649468 magnetization
Broyden mixing:
rms(total) = 0.53025E+02 rms(broyden)= 0.53004E+02
rms(prec ) = 0.53200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5071
2.2391 2.2000 1.8560 1.6443 1.4010 1.2624 1.1641 1.1641 0.8361 0.8361
0.6221 0.6221 0.6902 0.5778 0.5778 0.4710 0.4710 0.3040 0.3040 0.3948
0.3948 0.2614 0.2614 0.1607 0.1607 0.2121 0.2121 0.1672 0.1672 0.1684
0.0793 0.0793 0.0749 0.0749 0.0295 0.0390 0.0330 0.0330 0.0334 0.0074
0.0074 0.0011 0.0088 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12471.23464999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.81174284
PAW double counting = 1245769.91602300 -1245726.40879945
entropy T*S EENTRO = -0.02946584
eigenvalues EBANDS = -5351.18922006
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4050.69605583 eV
energy without entropy = -4050.66658999 energy(sigma->0) = -4050.68623389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1353785E+04 (-0.5176377E+03)
number of electron 125.1829773 magnetization
augmentation part 2.9601289 magnetization
Broyden mixing:
rms(total) = 0.44750E+02 rms(broyden)= 0.44733E+02
rms(prec ) = 0.44793E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
2.0587 1.9893 1.6645 1.3942 1.3942 1.1577 1.1577 0.8968 0.6815 0.6815
0.6759 0.5487 0.5487 0.6034 0.3371 0.3371 0.3784 0.3179 0.3179 0.2330
0.2330 0.1544 0.1544 0.1716 0.1716 0.1152 0.1021 0.0282 0.0426 0.0426
0.0683 0.0683 0.0554 0.0353 0.0244 0.0244 0.0011 0.0011 0.0081 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12472.33643329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.87087500
PAW double counting = 1246407.49678282 -1246363.98068084
entropy T*S EENTRO = -0.00654315
eigenvalues EBANDS = -4000.39355395
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2696.91123974 eV
energy without entropy = -2696.90469659 energy(sigma->0) = -2696.90905869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3361655E+06 (-0.6282313E+04)
number of electron 126.0451022 magnetization
augmentation part 0.1079721 magnetization
Broyden mixing:
rms(total) = 0.40645E+02 rms(broyden)= 0.40644E+02
rms(prec ) = 0.40704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4617
2.0297 2.0297 1.6648 1.4416 1.3721 1.1549 1.1549 0.9369 0.6892 0.6892
0.6645 0.5647 0.5647 0.4481 0.4481 0.3307 0.3307 0.2900 0.2900 0.2425
0.2425 0.1650 0.1650 0.1756 0.1756 0.1118 0.0990 0.0763 0.0763 0.0488
0.0488 0.0275 0.0462 0.0329 0.0329 0.0332 0.0216 0.0011 0.0011 0.0078
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12495.08070828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.40868147
PAW double counting = 1252333.95603607 -1252289.81245655
entropy T*S EENTRO = -0.02440112
eigenvalues EBANDS = -340137.24983803
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338862.36437277 eV
energy without entropy = -338862.33997165 energy(sigma->0) = -338862.35623907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1150450E+07 (-0.5472531E+06)
number of electron 110.7550430 magnetization
augmentation part 0.2127072 magnetization
Broyden mixing:
rms(total) = 0.38022E+02 rms(broyden)= 0.38021E+02
rms(prec ) = 0.38126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
2.0290 2.0290 1.6783 1.4326 1.3582 1.1816 1.1816 0.9151 0.6945 0.6945
0.6711 0.5645 0.5645 0.4499 0.4499 0.3276 0.3276 0.2787 0.2787 0.2605
0.2605 0.1799 0.1799 0.1806 0.1724 0.1072 0.1072 0.0510 0.0510 0.0715
0.0715 0.0246 0.0467 0.0467 0.0537 0.0360 0.0286 0.0222 0.0009 0.0009
0.0083 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12491.02992795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.34024462
PAW double counting = 1258462.37513626 -1258417.73725738
entropy T*S EENTRO = -0.03681010
eigenvalues EBANDS = -1490592.68057572
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1489312.33087659 eV
energy without entropy = -1489312.29406649 energy(sigma->0) = -1489312.31860656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2052106E+05 (-0.3031418E+06)
number of electron 112.2042302 magnetization
augmentation part -0.1073265 magnetization
Broyden mixing:
rms(total) = 0.51976E+02 rms(broyden)= 0.51976E+02
rms(prec ) = 0.52098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4428
2.0303 2.0303 1.6759 1.3889 1.3889 1.1941 1.1941 0.8495 0.7128 0.7128
0.6320 0.5597 0.5597 0.4901 0.3928 0.3282 0.3282 0.2916 0.2916 0.2505
0.2505 0.1696 0.1696 0.1912 0.1757 0.1289 0.1035 0.0462 0.0462 0.0723
0.0723 0.0286 0.0491 0.0491 0.0519 0.0351 0.0351 0.0308 0.0186 0.0009
0.0009 0.0081 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12480.14399276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32125634
PAW double counting = 1248974.44797661 -1248929.62322948
entropy T*S EENTRO = -0.03898835
eigenvalues EBANDS = -1511112.79098992
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509833.38965390 eV
energy without entropy = -1509833.35066554 energy(sigma->0) = -1509833.37665778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6920116E+06 (-0.1179048E+06)
number of electron 109.2757932 magnetization
augmentation part -0.2880767 magnetization
Broyden mixing:
rms(total) = 0.58936E+02 rms(broyden)= 0.58936E+02
rms(prec ) = 0.59015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4332
2.0201 2.0201 1.6710 1.4317 1.3406 1.2247 1.2247 0.8356 0.7001 0.7001
0.6124 0.5620 0.5620 0.4758 0.4119 0.3257 0.3257 0.3119 0.3119 0.2415
0.2415 0.1627 0.1627 0.1802 0.1802 0.1443 0.1024 0.0704 0.0704 0.0443
0.0443 0.0520 0.0520 0.0321 0.0541 0.0389 0.0389 0.0155 0.0305 0.0197
0.0012 0.0012 0.0080 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12478.81570981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95329221
PAW double counting = 1245920.01783567 -1245875.32893074
entropy T*S EENTRO = -0.05595485
eigenvalues EBANDS = -2203126.21012485
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2201845.00127869 eV
energy without entropy = -2201844.94532384 energy(sigma->0) = -2201844.98262708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4073900E+07 (-0.1023541E+07)
number of electron 111.0218750 magnetization
augmentation part -0.2845951 magnetization
Broyden mixing:
rms(total) = 0.43982E+02 rms(broyden)= 0.43982E+02
rms(prec ) = 0.44180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
1.9955 1.6612 1.6612 1.2895 0.9469 0.6302 0.6302 0.6632 0.6632 0.4547
0.4547 0.3530 0.3530 0.4118 0.3497 0.1846 0.1846 0.1951 0.1951 0.1893
0.1336 0.1336 0.0686 0.0686 0.0356 0.0362 0.0362 0.0590 0.0590 0.0544
0.0511 0.0511 0.0308 0.0205 0.0088 0.0088 0.0046 0.0009 0.0059 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12476.43712086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69296414
PAW double counting = 1221128.87037529 -1221084.32258143
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -6277027.48001581
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6275745.29448395 eV
energy without entropy = -6275745.23806500 energy(sigma->0) = -6275745.27567763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3730176E+07 (-0.5796781E+06)
number of electron 112.4529355 magnetization
augmentation part -0.8447421 magnetization
Broyden mixing:
rms(total) = 0.77611E+02 rms(broyden)= 0.77611E+02
rms(prec ) = 0.77766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3491
1.9853 1.6519 1.6519 1.2692 0.9403 0.6351 0.6351 0.6541 0.6541 0.4710
0.4710 0.3658 0.3658 0.3951 0.3331 0.1872 0.1872 0.1947 0.1831 0.1831
0.1339 0.1339 0.0770 0.0770 0.0341 0.0389 0.0389 0.0627 0.0627 0.0545
0.0545 0.0339 0.0291 0.0291 0.0093 0.0093 0.0011 0.0011 0.0051 0.0051
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12487.28250352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46885496
PAW double counting = 1226565.38163592 -1226521.05835191
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -2546841.26019414
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2545569.36866397 eV
energy without entropy = -2545569.31224501 energy(sigma->0) = -2545569.34985765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9572560E+06 (-0.4015655E+06)
number of electron 112.2924307 magnetization
augmentation part -0.2743986 magnetization
Broyden mixing:
rms(total) = 0.13550E+03 rms(broyden)= 0.13550E+03
rms(prec ) = 0.13563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
1.9897 1.6553 1.6553 1.2691 0.9430 0.6352 0.6352 0.6460 0.6460 0.4622
0.4622 0.3727 0.3727 0.4049 0.3328 0.1866 0.1866 0.1950 0.1794 0.1794
0.1369 0.1369 0.0774 0.0774 0.0348 0.0391 0.0391 0.0677 0.0677 0.0568
0.0568 0.0316 0.0296 0.0296 0.0124 0.0124 0.0050 0.0034 0.0034 0.0005
0.0027 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12488.24502791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27874543
PAW double counting = 1226276.75746308 -1226232.42588734
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -3504097.10350301
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3502825.35631504 eV
energy without entropy = -3502825.29989608 energy(sigma->0) = -3502825.33750872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9858236E+06 (-0.3484606E+07)
number of electron 112.9332087 magnetization
augmentation part 0.0195562 magnetization
Broyden mixing:
rms(total) = 0.15012E+03 rms(broyden)= 0.15012E+03
rms(prec ) = 0.15024E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
1.9889 1.6629 1.6629 1.2479 0.9532 0.6323 0.6323 0.6517 0.6517 0.4721
0.4721 0.3804 0.3804 0.3700 0.3406 0.1877 0.1877 0.1992 0.1756 0.1756
0.1361 0.1361 0.0795 0.0795 0.0409 0.0409 0.0347 0.0694 0.0694 0.0564
0.0564 0.0316 0.0287 0.0287 0.0159 0.0159 0.0066 0.0077 0.0038 0.0038
0.0015 0.0015 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12486.43035174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25031817
PAW double counting = 1237322.00628661 -1237277.53501836
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4489922.66087060
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4488648.98774121 eV
energy without entropy = -4488648.93132225 energy(sigma->0) = -4488648.96893489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9020118E+07 (-0.1205836E+08)
number of electron 114.9044741 magnetization
augmentation part -0.7464303 magnetization
Broyden mixing:
rms(total) = 0.16629E+03 rms(broyden)= 0.16629E+03
rms(prec ) = 0.16636E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
2.0027 1.6557 1.6557 1.2442 0.9533 0.6623 0.6623 0.6155 0.6155 0.4755
0.4755 0.3653 0.3653 0.3779 0.3373 0.1863 0.1863 0.2024 0.1654 0.1654
0.1326 0.1326 0.0766 0.0766 0.0743 0.0743 0.0418 0.0418 0.0489 0.0489
0.0253 0.0358 0.0358 0.0317 0.0163 0.0198 0.0198 0.0089 0.0107 0.0035
0.0035 0.0014 0.0014 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12486.22292308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73347020
PAW double counting = 1241138.51772532 -1241093.96300588
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -13510041.69815017
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13508767.25098890 eV
energy without entropy =-13508767.19456995 energy(sigma->0) =-13508767.23218258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4087457E+07 (-0.7591719E+07)
number of electron 113.7849181 magnetization
augmentation part 0.6034708 magnetization
Broyden mixing:
rms(total) = 0.18947E+03 rms(broyden)= 0.18947E+03
rms(prec ) = 0.18956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
1.8546 1.4218 1.2197 1.0253 0.6187 0.6187 0.4709 0.4356 0.4356 0.3315
0.3315 0.2703 0.2703 0.1882 0.1882 0.1396 0.1396 0.0574 0.0574 0.0424
0.0665 0.0665 0.0588 0.0588 0.0312 0.0312 0.0511 0.0368 0.0286 0.0286
0.0105 0.0105 0.0159 0.0063 0.0108 0.0048 0.0048 0.0003 0.0040 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12485.04623591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94926938
PAW double counting = 1251629.16969517 -1251584.61131447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -9422586.94715780
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9421310.10384893 eV
energy without entropy = -9421310.04742998 energy(sigma->0) = -9421310.08504261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.3333252E+07 (-0.4123326E+07)
number of electron 113.8119603 magnetization
augmentation part 0.0412131 magnetization
Broyden mixing:
rms(total) = 0.14455E+03 rms(broyden)= 0.14455E+03
rms(prec ) = 0.14464E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
1.8623 1.4201 1.2107 1.0283 0.6269 0.6269 0.4699 0.4397 0.4397 0.3401
0.3401 0.2624 0.2624 0.1869 0.1869 0.1409 0.1409 0.0640 0.0640 0.0643
0.0643 0.0652 0.0652 0.0416 0.0474 0.0308 0.0308 0.0373 0.0295 0.0295
0.0135 0.0090 0.0081 0.0081 0.0066 0.0089 0.0071 0.0071 0.0040 0.0011
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12442.69888477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22771619
PAW double counting = 1566459.66449423 -1566415.40890940
entropy T*S EENTRO = -0.04960119
eigenvalues EBANDS = -6089376.54156660
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6088058.36843787 eV
energy without entropy = -6088058.31883668 energy(sigma->0) = -6088058.35190414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6935438E+07 (-0.1075249E+08)
number of electron 114.7506840 magnetization
augmentation part 0.9101363 magnetization
Broyden mixing:
rms(total) = 0.12972E+03 rms(broyden)= 0.12972E+03
rms(prec ) = 0.12981E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
1.8661 1.4222 1.1966 1.0182 0.6224 0.6224 0.4735 0.4735 0.4549 0.3574
0.3574 0.2566 0.2566 0.1909 0.1909 0.1494 0.1252 0.0641 0.0641 0.0480
0.0664 0.0664 0.0598 0.0598 0.0315 0.0315 0.0392 0.0392 0.0353 0.0161
0.0161 0.0125 0.0141 0.0141 0.0102 0.0102 0.0065 0.0072 0.0050 0.0041
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12442.52106543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34951931
PAW double counting = 1565695.72524160 -1565651.47120396
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -13024814.47985081
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13023496.01546457 eV
energy without entropy =-13023495.95904561 energy(sigma->0) =-13023495.99665825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5398091E+07 (-0.4975177E+07)
number of electron 113.5462168 magnetization
augmentation part 0.3715659 magnetization
Broyden mixing:
rms(total) = 0.17728E+03 rms(broyden)= 0.17728E+03
rms(prec ) = 0.17737E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2506
1.8619 1.4231 1.1989 1.0194 0.6219 0.6219 0.4666 0.4666 0.4576 0.3605
0.3605 0.2568 0.2568 0.1910 0.1910 0.1492 0.1254 0.0656 0.0656 0.0668
0.0668 0.0672 0.0504 0.0526 0.0404 0.0404 0.0315 0.0315 0.0355 0.0221
0.0221 0.0155 0.0155 0.0115 0.0085 0.0085 0.0096 0.0068 0.0031 0.0031
0.0042 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12447.20130371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95673502
PAW double counting = 1588981.81940913 -1588937.37780635
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -7626719.16216521
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7625404.58323641 eV
energy without entropy = -7625404.52681745 energy(sigma->0) = -7625404.56443009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.8170617E+07 (-0.1549761E+08)
number of electron 113.2934686 magnetization
augmentation part 1.7379147 magnetization
Broyden mixing:
rms(total) = 0.18508E+03 rms(broyden)= 0.18508E+03
rms(prec ) = 0.18519E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
1.8415 1.4550 1.1758 1.0618 0.6277 0.6277 0.4537 0.4537 0.4433 0.3836
0.3836 0.2870 0.2356 0.1862 0.1862 0.1493 0.1238 0.0817 0.0817 0.0451
0.0641 0.0641 0.0616 0.0616 0.0511 0.0511 0.0280 0.0280 0.0357 0.0196
0.0196 0.0118 0.0118 0.0103 0.0103 0.0162 0.0134 0.0134 0.0067 0.0060
0.0027 0.0027 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12447.32630993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16943494
PAW double counting = 1585594.34374766 -1585549.86646304
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -15797334.92756684
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15796021.22526251 eV
energy without entropy =-15796021.16884355 energy(sigma->0) =-15796021.20645619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1251778E+08 (-0.2757677E+08)
number of electron 111.4578696 magnetization
augmentation part 2.8957591 magnetization
Broyden mixing:
rms(total) = 0.23045E+03 rms(broyden)= 0.23045E+03
rms(prec ) = 0.23055E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
1.7492 1.1968 0.6661 0.6661 0.4270 0.4270 0.4151 0.2606 0.2009 0.2009
0.1825 0.1202 0.0873 0.0873 0.0830 0.0727 0.0727 0.0512 0.0531 0.0531
0.0311 0.0311 0.0309 0.0309 0.0146 0.0162 0.0162 0.0214 0.0115 0.0115
0.0071 0.0071 0.0061 0.0111 0.0111 0.0104 0.0001 0.0021 0.0021 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12436.94043333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31361513
PAW double counting = 1498130.75245385 -1498085.77075268
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -28315120.16507937
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28313796.42830169 eV
energy without entropy =-28313796.37188273 energy(sigma->0) =-28313796.40949537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1145989E+08 (-0.1592177E+08)
number of electron 112.7064024 magnetization
augmentation part 1.0971518 magnetization
Broyden mixing:
rms(total) = 0.27276E+03 rms(broyden)= 0.27276E+03
rms(prec ) = 0.27283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1798
1.7411 1.1957 0.6654 0.6654 0.4353 0.4070 0.4070 0.2651 0.1958 0.1958
0.1821 0.1201 0.0940 0.0898 0.0898 0.0746 0.0746 0.0640 0.0488 0.0479
0.0479 0.0314 0.0314 0.0249 0.0249 0.0190 0.0190 0.0162 0.0162 0.0092
0.0092 0.0074 0.0085 0.0085 0.0105 0.0105 0.0096 0.0027 0.0027 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12426.23972159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.74458338
PAW double counting = 1421853.24654394 -1421807.78322695
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -16855242.76032065
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16853910.41024716 eV
energy without entropy =-16853910.35382820 energy(sigma->0) =-16853910.39144084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.9074058E+07 (-0.5860628E+07)
number of electron 114.8901901 magnetization
augmentation part 0.6181209 magnetization
Broyden mixing:
rms(total) = 0.22814E+03 rms(broyden)= 0.22814E+03
rms(prec ) = 0.22826E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
1.7409 1.1962 0.6737 0.6737 0.4530 0.3998 0.3998 0.2622 0.1960 0.1960
0.1826 0.1232 0.0814 0.0814 0.0946 0.0873 0.0873 0.0654 0.0481 0.0344
0.0344 0.0400 0.0400 0.0342 0.0342 0.0247 0.0247 0.0162 0.0162 0.0096
0.0112 0.0112 0.0078 0.0078 0.0098 0.0054 0.0054 0.0045 0.0045 0.0020
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12425.93509672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74708569
PAW double counting = 1420235.27429142 -1420190.13467815
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -7781185.35047738
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7779852.01698043 eV
energy without entropy = -7779851.96056147 energy(sigma->0) = -7779851.99817411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6835996E+08 (-0.7614483E+08)
number of electron 112.2562559 magnetization
augmentation part 1.5817829 magnetization
Broyden mixing:
rms(total) = 0.30808E+03 rms(broyden)= 0.30808E+03
rms(prec ) = 0.30817E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1727
1.7540 1.1978 0.6788 0.6788 0.4218 0.4018 0.4018 0.2632 0.1953 0.1953
0.1839 0.1236 0.0781 0.0781 0.0925 0.0865 0.0865 0.0695 0.0477 0.0328
0.0328 0.0427 0.0427 0.0328 0.0328 0.0245 0.0245 0.0181 0.0181 0.0093
0.0092 0.0092 0.0120 0.0120 0.0071 0.0071 0.0095 0.0027 0.0050 0.0022
0.0022 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12426.04907593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23797584
PAW double counting = 1420168.70566101 -1420123.57904906
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -76141145.64825056
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76139808.95084399 eV
energy without entropy =-76139808.89442503 energy(sigma->0) =-76139808.93203767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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