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 12:05:35
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) :-0.4887321E+04 (-0.1082446E+05)
number of electron 111.0000037 magnetization
augmentation part 3.4933667 magnetization
Broyden mixing:
rms(total) = 0.24221E+02 rms(broyden)= 0.24218E+02
rms(prec ) = 0.27964E+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 = -16072.64248186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30834445
PAW double counting = 102405.01146775 -102335.66920764
entropy T*S EENTRO = -0.04126436
eigenvalues EBANDS = -2597.72597632
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4887.32080430 eV
energy without entropy = -4887.27953994 energy(sigma->0) = -4887.30704952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1234939E+04 (-0.1588561E+04)
number of electron 111.0000090 magnetization
augmentation part 8.1019618 magnetization
Broyden mixing:
rms(total) = 0.47834E+02 rms(broyden)= 0.47832E+02
rms(prec ) = 0.49370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13674.62215013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.80203052
PAW double counting = 131276.62255703 -131214.23397739
entropy T*S EENTRO = -0.04947574
eigenvalues EBANDS = -3700.33874958
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3652.38145162 eV
energy without entropy = -3652.33197588 energy(sigma->0) = -3652.36495971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.3335210E+02 (-0.3494370E+03)
number of electron 111.0000101 magnetization
augmentation part 10.8310805 magnetization
Broyden mixing:
rms(total) = 0.17081E+03 rms(broyden)= 0.17080E+03
rms(prec ) = 0.17126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2991
0.5504 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13521.87792128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.92144301
PAW double counting = 134170.33468349 -134110.08628502
entropy T*S EENTRO = -0.06308227
eigenvalues EBANDS = -3817.69650335
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3619.02935175 eV
energy without entropy = -3618.96626949 energy(sigma->0) = -3619.00832433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1004802E+04 (-0.4591613E+02)
number of electron 111.0000053 magnetization
augmentation part 10.7952768 magnetization
Broyden mixing:
rms(total) = 0.31697E+03 rms(broyden)= 0.31697E+03
rms(prec ) = 0.31715E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2506
0.5022 0.0854 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13133.04621411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.06555591
PAW double counting = 88536.00335171 -88480.21885934
entropy T*S EENTRO = -0.05368109
eigenvalues EBANDS = -3199.41609680
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2614.22763004 eV
energy without entropy = -2614.17394896 energy(sigma->0) = -2614.20973635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1703551E+02 (-0.1334928E+02)
number of electron 111.0000043 magnetization
augmentation part 11.3527101 magnetization
Broyden mixing:
rms(total) = 0.38097E+03 rms(broyden)= 0.38097E+03
rms(prec ) = 0.38112E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1946
0.4982 0.1816 0.0811 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12979.59372248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.14967914
PAW double counting = 79238.17169726 -79180.07979835
entropy T*S EENTRO = -0.07321881
eigenvalues EBANDS = -3335.20507227
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2597.19212183 eV
energy without entropy = -2597.11890302 energy(sigma->0) = -2597.16771556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3276866E+02 (-0.1101443E+01)
number of electron 111.0000045 magnetization
augmentation part 11.4001588 magnetization
Broyden mixing:
rms(total) = 0.39166E+03 rms(broyden)= 0.39166E+03
rms(prec ) = 0.39181E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
0.5679 0.5679 0.2805 0.2805 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12982.88711428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.66663126
PAW double counting = 78763.12508838 -78705.44588296
entropy T*S EENTRO = -0.05182489
eigenvalues EBANDS = -3299.26867323
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2564.42346205 eV
energy without entropy = -2564.37163715 energy(sigma->0) = -2564.40618708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2246163E+03 (-0.3679462E+01)
number of electron 111.0000049 magnetization
augmentation part 11.2725639 magnetization
Broyden mixing:
rms(total) = 0.38183E+03 rms(broyden)= 0.38183E+03
rms(prec ) = 0.38197E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5786
0.8115 0.8115 0.5307 0.5307 0.6623 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12934.31562126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.52559175
PAW double counting = 74307.09519140 -74251.30413948
entropy T*S EENTRO = -0.05299246
eigenvalues EBANDS = -3123.19346445
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2339.80712083 eV
energy without entropy = -2339.75412837 energy(sigma->0) = -2339.78945668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1120547E+04 (-0.5355960E+02)
number of electron 111.0000098 magnetization
augmentation part 8.7257400 magnetization
Broyden mixing:
rms(total) = 0.31264E+03 rms(broyden)= 0.31264E+03
rms(prec ) = 0.31275E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
1.2172 1.2172 0.5472 0.5472 0.6213 0.6213 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12573.46122623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.66985112
PAW double counting = 65822.83970929 -65772.58722612
entropy T*S EENTRO = -0.03387984
eigenvalues EBANDS = -2373.12566969
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1219.26012780 eV
energy without entropy = -1219.22624796 energy(sigma->0) = -1219.24883452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6991252E+03 (-0.2517658E+03)
number of electron 111.0000050 magnetization
augmentation part 7.9820805 magnetization
Broyden mixing:
rms(total) = 0.30661E+03 rms(broyden)= 0.30661E+03
rms(prec ) = 0.30666E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.3462 1.3462 0.5337 0.5337 0.1253 0.6823 0.6823 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12107.96073520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.89744874
PAW double counting = 105264.35540518 -105214.84707123
entropy T*S EENTRO = -0.05553804
eigenvalues EBANDS = -2163.96270526
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.13488215 eV
energy without entropy = -520.07934410 energy(sigma->0) = -520.11636947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1555229E+03 (-0.5228232E+02)
number of electron 111.0000052 magnetization
augmentation part 8.3604027 magnetization
Broyden mixing:
rms(total) = 0.28103E+03 rms(broyden)= 0.28103E+03
rms(prec ) = 0.28107E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.3466 1.3466 0.5327 0.5327 0.1253 0.6810 0.6810 0.4506 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11833.42478041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.22303896
PAW double counting = 168316.16314672 -168257.65934575
entropy T*S EENTRO = -0.01421656
eigenvalues EBANDS = -2288.33814172
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61198509 eV
energy without entropy = -364.59776853 energy(sigma->0) = -364.60724624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7448457E+02 (-0.1835990E+02)
number of electron 111.0000061 magnetization
augmentation part 8.7994680 magnetization
Broyden mixing:
rms(total) = 0.28671E+03 rms(broyden)= 0.28671E+03
rms(prec ) = 0.28676E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.3617 1.3617 0.5267 0.5267 0.6788 0.6788 0.1253 0.4541 0.2760 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11780.66168702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.29286551
PAW double counting = 190844.06434483 -190790.12314357
entropy T*S EENTRO = -0.05736639
eigenvalues EBANDS = -2410.04987770
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.09655067 eV
energy without entropy = -439.03918428 energy(sigma->0) = -439.07742854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5966480E+02 (-0.3451940E+02)
number of electron 111.0000048 magnetization
augmentation part 8.6952132 magnetization
Broyden mixing:
rms(total) = 0.30637E+03 rms(broyden)= 0.30637E+03
rms(prec ) = 0.30642E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.3691 1.3691 0.5171 0.5171 0.6923 0.6923 0.1253 0.6944 0.6944 0.5176
0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11710.64776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.02234686
PAW double counting = 238784.98442199 -238721.36114022
entropy T*S EENTRO = -0.08978230
eigenvalues EBANDS = -2429.77815188
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.43175268 eV
energy without entropy = -379.34197037 energy(sigma->0) = -379.40182524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6250084E+02 (-0.5874227E+01)
number of electron 111.0000047 magnetization
augmentation part 9.0857498 magnetization
Broyden mixing:
rms(total) = 0.32811E+03 rms(broyden)= 0.32811E+03
rms(prec ) = 0.32816E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
1.3652 1.3652 0.7857 0.7857 0.5195 0.5195 0.1253 0.6954 0.6954 0.5207
0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11637.52026479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.29714260
PAW double counting = 319704.22525651 -319632.81468827
entropy T*S EENTRO = -0.03117981
eigenvalues EBANDS = -2573.52717639
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.93259650 eV
energy without entropy = -441.90141668 energy(sigma->0) = -441.92220322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.3001678E+03 (-0.4538096E+03)
number of electron 111.0000049 magnetization
augmentation part 9.2007350 magnetization
Broyden mixing:
rms(total) = 0.33626E+03 rms(broyden)= 0.33626E+03
rms(prec ) = 0.33631E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
1.3756 1.3756 0.6995 0.6995 0.7020 0.7020 0.5177 0.5177 0.5081 0.1253
0.1961 0.1961 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11630.53362396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.47272170
PAW double counting = 327998.68997678 -327630.77288785
entropy T*S EENTRO = 0.00738383
eigenvalues EBANDS = -2577.06663944
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.76475528 eV
energy without entropy = -141.77213911 energy(sigma->0) = -141.76721656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3240919E+03 (-0.1539981E+02)
number of electron 111.0000056 magnetization
augmentation part 9.0596693 magnetization
Broyden mixing:
rms(total) = 0.33157E+03 rms(broyden)= 0.33157E+03
rms(prec ) = 0.33162E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
1.3843 1.3843 0.7500 0.7500 0.5186 0.5186 0.7017 0.7017 0.5102 0.1253
0.2023 0.2023 0.1516 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11656.72239789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.12999348
PAW double counting = 289761.22757852 -289704.36143335
entropy T*S EENTRO = -0.09746787
eigenvalues EBANDS = -2564.47124986
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.85666330 eV
energy without entropy = -465.75919543 energy(sigma->0) = -465.82417401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3231486E+06 (-0.3163213E+06)
number of electron 111.0000089 magnetization
augmentation part 5.9258636 magnetization
Broyden mixing:
rms(total) = 0.31177E+03 rms(broyden)= 0.31176E+03
rms(prec ) = 0.31183E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
1.3847 1.3847 0.7485 0.7485 0.7013 0.7013 0.5186 0.5186 0.5101 0.1253
0.2022 0.2022 0.1510 0.1510 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11626.67461542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.65532745
PAW double counting = 321723.35549921 -321665.71418764
entropy T*S EENTRO = -0.05641880
eigenvalues EBANDS = -325744.48478792
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -323614.48086945 eV
energy without entropy = -323614.42445066 energy(sigma->0) = -323614.46206319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.3232768E+06 (-0.1695427E+04)
number of electron 111.0000059 magnetization
augmentation part 7.8321534 magnetization
Broyden mixing:
rms(total) = 0.32859E+03 rms(broyden)= 0.32858E+03
rms(prec ) = 0.32862E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5061
1.3885 1.3885 0.7334 0.7334 0.6986 0.6986 0.5179 0.5179 0.5119 0.1253
0.1993 0.1993 0.1673 0.1673 0.0481 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11629.03645090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.38295279
PAW double counting = 321143.96600745 -321086.23692981
entropy T*S EENTRO = -0.04484783
eigenvalues EBANDS = -2471.19980682
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.73076144 eV
energy without entropy = -337.68591361 energy(sigma->0) = -337.71581216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9993759E+02 (-0.7295833E+02)
number of electron 111.0000050 magnetization
augmentation part 8.5725057 magnetization
Broyden mixing:
rms(total) = 0.33586E+03 rms(broyden)= 0.33586E+03
rms(prec ) = 0.33590E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.4302 1.4302 0.9644 0.9644 0.5229 0.5229 0.6839 0.6839 0.5497 0.2791
0.1253 0.1748 0.1748 0.1773 0.1773 0.0939 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11618.50013760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.81374026
PAW double counting = 328567.99842206 -328509.26478596
entropy T*S EENTRO = -0.03621484
eigenvalues EBANDS = -2577.11768567
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.66834807 eV
energy without entropy = -437.63213324 energy(sigma->0) = -437.65627646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1285846E+03 (-0.1891959E+02)
number of electron 111.0000043 magnetization
augmentation part 9.2126865 magnetization
Broyden mixing:
rms(total) = 0.35365E+03 rms(broyden)= 0.35365E+03
rms(prec ) = 0.35370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.4392 1.4392 1.0059 1.0059 0.5237 0.5237 0.6996 0.6996 0.5179 0.2903
0.1253 0.2238 0.2238 0.2209 0.2209 0.1295 0.0704 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11530.37294020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.98005421
PAW double counting = 446490.94915882 -446430.02487950
entropy T*S EENTRO = -0.03732660
eigenvalues EBANDS = -2796.18531873
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -566.25293833 eV
energy without entropy = -566.21561173 energy(sigma->0) = -566.24049613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1214978E+02 (-0.7920991E+01)
number of electron 111.0000038 magnetization
augmentation part 9.3677977 magnetization
Broyden mixing:
rms(total) = 0.36330E+03 rms(broyden)= 0.36330E+03
rms(prec ) = 0.36335E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
1.4398 1.4398 1.0082 1.0082 0.5237 0.5237 0.6973 0.6973 0.5254 0.3024
0.1253 0.2265 0.2265 0.2159 0.2159 0.1274 0.0678 0.0317 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11522.77409032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.15857709
PAW double counting = 455623.37902096 -455561.87687827
entropy T*S EENTRO = -0.02159559
eigenvalues EBANDS = -2816.70606524
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578.40271769 eV
energy without entropy = -578.38112210 energy(sigma->0) = -578.39551916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1825985E+02 (-0.3800472E+01)
number of electron 111.0000042 magnetization
augmentation part 9.3357537 magnetization
Broyden mixing:
rms(total) = 0.36505E+03 rms(broyden)= 0.36505E+03
rms(prec ) = 0.36510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4728
1.4358 1.4358 1.0149 1.0149 0.5238 0.5238 0.6944 0.6944 0.5295 0.3093
0.1253 0.2205 0.2205 0.2191 0.2191 0.1262 0.0689 0.0391 0.0391 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11522.42775930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.25685896
PAW double counting = 455981.86908344 -455920.31325372
entropy T*S EENTRO = -0.02644274
eigenvalues EBANDS = -2798.93966337
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.14286306 eV
energy without entropy = -560.11642031 energy(sigma->0) = -560.13404881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1625933E+03 (-0.1961465E+02)
number of electron 111.0000064 magnetization
augmentation part 9.8707666 magnetization
Broyden mixing:
rms(total) = 0.36303E+03 rms(broyden)= 0.36303E+03
rms(prec ) = 0.36309E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
1.4358 1.4358 1.0142 1.0142 0.6859 0.6859 0.5238 0.5238 0.5426 0.2876
0.1253 0.2470 0.2132 0.1789 0.1789 0.1350 0.1096 0.1096 0.0850 0.0701
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11524.78729892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.22569449
PAW double counting = 454307.25933737 -454246.04744442
entropy T*S EENTRO = -0.00750793
eigenvalues EBANDS = -2958.81725638
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722.73616212 eV
energy without entropy = -722.72865419 energy(sigma->0) = -722.73365947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1606660E+03 (-0.1944155E+02)
number of electron 111.0000041 magnetization
augmentation part 9.2891505 magnetization
Broyden mixing:
rms(total) = 0.36447E+03 rms(broyden)= 0.36447E+03
rms(prec ) = 0.36452E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
1.4365 1.4365 0.9979 0.9979 0.5237 0.5237 0.6787 0.6787 0.5533 0.2822
0.2822 0.1253 0.2387 0.2387 0.1893 0.1893 0.1629 0.1629 0.1183 0.0022
0.0750 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11528.84919628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.70457744
PAW double counting = 450111.05346886 -450050.63927842
entropy T*S EENTRO = -0.06166699
eigenvalues EBANDS = -2793.71642592
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.07020764 eV
energy without entropy = -562.00854064 energy(sigma->0) = -562.04965197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2817681E+02 (-0.8163001E+00)
number of electron 111.0000044 magnetization
augmentation part 9.2715573 magnetization
Broyden mixing:
rms(total) = 0.36317E+03 rms(broyden)= 0.36317E+03
rms(prec ) = 0.36321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
1.4468 1.4468 1.1948 1.1948 0.6398 0.6464 0.6464 0.6263 0.5251 0.5251
0.3824 0.3824 0.3527 0.3527 0.2724 0.2724 0.1253 0.1746 0.1746 0.1195
0.0022 0.0810 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11537.18193390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.72603560
PAW double counting = 440890.65161421 -440824.94119071
entropy T*S EENTRO = -0.02189814
eigenvalues EBANDS = -2762.56433460
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -533.89339387 eV
energy without entropy = -533.87149573 energy(sigma->0) = -533.88609449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1120522E+03 (-0.9262022E+01)
number of electron 111.0000038 magnetization
augmentation part 9.5083182 magnetization
Broyden mixing:
rms(total) = 0.37507E+03 rms(broyden)= 0.37507E+03
rms(prec ) = 0.37513E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
1.4379 1.4379 1.2377 1.2377 0.7218 0.5256 0.5256 0.6316 0.6316 0.6182
0.5000 0.5000 0.2962 0.2962 0.3123 0.2923 0.2923 0.1253 0.1746 0.1746
0.1195 0.0022 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11470.56203831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.52885446
PAW double counting = 505762.72909874 -505692.92439618
entropy T*S EENTRO = -0.02673849
eigenvalues EBANDS = -2947.12873672
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.94564284 eV
energy without entropy = -645.91890434 energy(sigma->0) = -645.93673001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8879031E+02 (-0.1332301E+02)
number of electron 111.0000053 magnetization
augmentation part 9.7222704 magnetization
Broyden mixing:
rms(total) = 0.37700E+03 rms(broyden)= 0.37700E+03
rms(prec ) = 0.37706E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5184
1.4494 1.4494 1.1612 1.1612 0.7519 0.7519 0.5250 0.5250 0.6257 0.6257
0.6222 0.5188 0.5188 0.3654 0.3045 0.3045 0.2770 0.2770 0.1253 0.1745
0.1745 0.1195 0.0022 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11442.88456799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.66137894
PAW double counting = 551651.15320088 -551587.78094203
entropy T*S EENTRO = -0.01641111
eigenvalues EBANDS = -3062.30692484
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -734.73595247 eV
energy without entropy = -734.71954136 energy(sigma->0) = -734.73048210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2825018E+05 (-0.2288412E+05)
number of electron 111.0000033 magnetization
augmentation part 8.5289412 magnetization
Broyden mixing:
rms(total) = 0.36131E+03 rms(broyden)= 0.36130E+03
rms(prec ) = 0.36136E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
1.4299 1.4299 1.1954 1.1954 0.7829 0.7829 0.5250 0.5250 0.6280 0.6280
0.6320 0.5105 0.5105 0.1253 0.3034 0.3034 0.3524 0.2796 0.2796 0.1195
0.1744 0.1744 0.0022 0.1231 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11581.18388284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.15349555
PAW double counting = 450262.74411453 -450308.95909997
entropy T*S EENTRO = -0.02774648
eigenvalues EBANDS = -31061.08495502
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28984.91976056 eV
energy without entropy = -28984.89201408 energy(sigma->0) = -28984.91051173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.2597928E+05 (-0.1851675E+03)
number of electron 111.0000063 magnetization
augmentation part 9.9230212 magnetization
Broyden mixing:
rms(total) = 0.35284E+03 rms(broyden)= 0.35284E+03
rms(prec ) = 0.35290E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
1.4164 1.4164 1.1916 1.1916 0.7290 0.7290 0.5250 0.5250 0.6310 0.6310
0.6385 0.4956 0.4956 0.3553 0.3050 0.3050 0.2786 0.2786 0.1253 0.1744
0.1744 0.1195 0.0834 0.1340 0.0022 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11574.99411751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.44212111
PAW double counting = 455616.53833687 -455561.10800620
entropy T*S EENTRO = -0.00829911
eigenvalues EBANDS = -5190.95292387
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3005.64457503 eV
energy without entropy = -3005.63627592 energy(sigma->0) = -3005.64180866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2607590E+04 (-0.2438888E+04)
number of electron 111.0000039 magnetization
augmentation part 9.0664524 magnetization
Broyden mixing:
rms(total) = 0.35435E+03 rms(broyden)= 0.35435E+03
rms(prec ) = 0.35440E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
1.4212 1.4212 1.1735 1.1735 0.5995 0.5995 0.5249 0.5249 0.6303 0.6303
0.6392 0.4891 0.4891 0.3646 0.3030 0.3048 0.3048 0.2774 0.2774 0.1253
0.1745 0.1745 0.1195 0.0197 0.0022 0.0976 0.0688 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11583.79517780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.27651628
PAW double counting = 452762.90556958 -452644.89016073
entropy T*S EENTRO = -0.04339486
eigenvalues EBANDS = -2637.94644837
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.05478224 eV
energy without entropy = -398.01138738 energy(sigma->0) = -398.04031728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1392356E+03 (-0.1978040E+03)
number of electron 111.0000034 magnetization
augmentation part 8.7338868 magnetization
Broyden mixing:
rms(total) = 0.34224E+03 rms(broyden)= 0.34224E+03
rms(prec ) = 0.34228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
1.4172 1.4172 1.1736 1.1736 1.0489 1.0489 0.8891 0.5251 0.5251 0.6779
0.6070 0.6070 0.5736 0.5736 0.3603 0.3603 0.2976 0.2976 0.1253 0.2727
0.2727 0.1195 0.1745 0.1745 0.0022 0.0513 0.0513 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11734.68262744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.34911063
PAW double counting = 410899.49570975 -410693.14205892
entropy T*S EENTRO = -0.03696261
eigenvalues EBANDS = -2440.24067815
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.81919306 eV
energy without entropy = -258.78223046 energy(sigma->0) = -258.80687219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2142043E+03 (-0.6698674E+02)
number of electron 111.0000049 magnetization
augmentation part 9.0054255 magnetization
Broyden mixing:
rms(total) = 0.33766E+03 rms(broyden)= 0.33766E+03
rms(prec ) = 0.33771E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
1.2899 1.2899 1.4184 1.4184 0.8966 0.9584 0.9584 0.5251 0.5251 0.6686
0.6093 0.6093 0.5923 0.5923 0.3767 0.3767 0.2973 0.2973 0.2726 0.2726
0.1745 0.1745 0.1253 0.1757 0.1195 0.0811 0.0517 0.0517 0.0022 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11671.18918111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.21443666
PAW double counting = 408849.67179877 -408787.61567387
entropy T*S EENTRO = -0.07390611
eigenvalues EBANDS = -2569.46930815
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.02352014 eV
energy without entropy = -472.94961403 energy(sigma->0) = -472.99888477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5630178E+02 (-0.8635781E+02)
number of electron 111.0000043 magnetization
augmentation part 8.9889689 magnetization
Broyden mixing:
rms(total) = 0.35740E+03 rms(broyden)= 0.35740E+03
rms(prec ) = 0.35744E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4909
1.2215 1.2215 1.4107 1.4107 0.8801 0.9717 0.9717 0.5251 0.5251 0.6886
0.6002 0.6002 0.5911 0.5911 0.3731 0.3731 0.2972 0.2972 0.2724 0.2724
0.1253 0.2396 0.1745 0.1745 0.1195 0.0022 0.0517 0.0517 0.0348 0.0811
0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11654.38165689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.39524985
PAW double counting = 359289.08078591 -359209.00420174
entropy T*S EENTRO = -0.09598129
eigenvalues EBANDS = -2658.75780609
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.32529658 eV
energy without entropy = -529.22931529 energy(sigma->0) = -529.29330281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7975434E+02 (-0.6471588E+02)
number of electron 111.0000057 magnetization
augmentation part 9.5646661 magnetization
Broyden mixing:
rms(total) = 0.32673E+03 rms(broyden)= 0.32673E+03
rms(prec ) = 0.32679E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
1.4258 1.4258 1.1896 1.1896 0.9048 0.9048 0.9334 0.9334 0.5251 0.5251
0.7022 0.6061 0.6061 0.5745 0.5745 0.2968 0.2968 0.3584 0.3506 0.3506
0.1253 0.2716 0.2716 0.1195 0.1745 0.1745 0.0022 0.0519 0.0519 0.0811
0.0484 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11692.14943220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.51010349
PAW double counting = 360413.58940927 -360356.10146835
entropy T*S EENTRO = -0.00048644
eigenvalues EBANDS = -2681.36607225
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.07963281 eV
energy without entropy = -609.07914637 energy(sigma->0) = -609.07947066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2322884E+03 (-0.1257307E+04)
number of electron 111.0000066 magnetization
augmentation part 9.1894544 magnetization
Broyden mixing:
rms(total) = 0.33264E+03 rms(broyden)= 0.33264E+03
rms(prec ) = 0.33271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5012
1.4288 1.4288 1.2193 1.2193 0.8988 0.9147 0.9147 0.6296 0.6296 0.5252
0.5252 0.7380 0.6100 0.6100 0.5804 0.5804 0.2968 0.2968 0.3536 0.3536
0.3447 0.1253 0.2717 0.2717 0.1195 0.1745 0.1745 0.0022 0.0519 0.0519
0.0811 0.0487 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11751.13277766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99536387
PAW double counting = 322691.09610921 -322641.50940302
entropy T*S EENTRO = -0.02962209
eigenvalues EBANDS = -2851.22598839
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.36800440 eV
energy without entropy = -841.33838231 energy(sigma->0) = -841.35813037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.6602063E+03 (-0.7691863E+04)
number of electron 111.0000039 magnetization
augmentation part 8.4178741 magnetization
Broyden mixing:
rms(total) = 0.33284E+03 rms(broyden)= 0.33284E+03
rms(prec ) = 0.33288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5376
1.4898 1.4898 1.4268 1.4268 1.0479 1.0479 0.7429 0.7429 0.7358 0.7358
0.7715 0.6882 0.6882 0.5251 0.5251 0.4820 0.4820 0.4013 0.4013 0.3915
0.2966 0.2966 0.1253 0.2715 0.2715 0.1195 0.1745 0.1745 0.0022 0.0519
0.0519 0.0811 0.0487 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11736.67013143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.27427937
PAW double counting = 327844.24298695 -327654.27742300
entropy T*S EENTRO = -0.04013069
eigenvalues EBANDS = -2347.12956484
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.16166998 eV
energy without entropy = -181.12153929 energy(sigma->0) = -181.14829308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1241170E+04 (-0.1043486E+04)
number of electron 110.9999977 magnetization
augmentation part 6.9112049 magnetization
Broyden mixing:
rms(total) = 0.65431E+03 rms(broyden)= 0.65431E+03
rms(prec ) = 0.65435E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
1.4830 1.4830 1.4204 1.4204 1.0714 1.0714 0.7056 0.7016 0.7398 0.7398
0.7844 0.5251 0.5251 0.6841 0.6841 0.4852 0.4852 0.3999 0.3999 0.3882
0.2966 0.2966 0.1253 0.2715 0.2715 0.1195 0.1745 0.1745 0.0022 0.0140
0.0519 0.0519 0.0811 0.0487 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11820.88756362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44797970
PAW double counting = 388435.45520618 -388387.24474508
entropy T*S EENTRO = 0.01835164
eigenvalues EBANDS = -3368.55891395
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1422.33137146 eV
energy without entropy = -1422.34972310 energy(sigma->0) = -1422.33748867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1132984E+04 (-0.3317938E+04)
number of electron 110.9999955 magnetization
augmentation part 7.5924804 magnetization
Broyden mixing:
rms(total) = 0.34486E+03 rms(broyden)= 0.34486E+03
rms(prec ) = 0.34491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
1.4991 1.4991 1.4308 1.4308 1.1149 1.1149 0.8384 0.7462 0.7462 0.7754
0.6880 0.6880 0.5251 0.5251 0.4832 0.4892 0.4892 0.4002 0.4002 0.3849
0.2967 0.2967 0.1253 0.2716 0.2716 0.1195 0.1745 0.1745 0.1257 0.1257
0.0022 0.0519 0.0519 0.0811 0.0486 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11755.55575189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14581405
PAW double counting = 390791.78456792 -390713.33766558
entropy T*S EENTRO = -0.02494526
eigenvalues EBANDS = -2327.79770694
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.34737403 eV
energy without entropy = -289.32242877 energy(sigma->0) = -289.33905894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2088980E+03 (-0.1623466E+03)
number of electron 111.0000028 magnetization
augmentation part 8.4537005 magnetization
Broyden mixing:
rms(total) = 0.35126E+03 rms(broyden)= 0.35126E+03
rms(prec ) = 0.35131E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5349
1.4996 1.4996 1.4222 1.4222 1.1214 1.1214 1.0138 1.0138 0.7903 0.7349
0.7349 0.6820 0.6820 0.5251 0.5251 0.4868 0.4868 0.4044 0.4044 0.3891
0.2966 0.2966 0.2608 0.1253 0.2711 0.2711 0.2679 0.2679 0.1195 0.1745
0.1745 0.0022 0.0519 0.0519 0.0811 0.0486 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11686.68205780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.79798687
PAW double counting = 415859.05148829 -415800.73779537
entropy T*S EENTRO = -0.01839273
eigenvalues EBANDS = -2578.09496594
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.24542302 eV
energy without entropy = -498.22703030 energy(sigma->0) = -498.23929211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7918717E+02 (-0.3551817E+02)
number of electron 111.0000054 magnetization
augmentation part 9.2340317 magnetization
Broyden mixing:
rms(total) = 0.34910E+03 rms(broyden)= 0.34910E+03
rms(prec ) = 0.34916E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
1.5144 1.5144 1.4172 1.4172 1.2215 1.1616 1.1616 0.9618 0.7346 0.7346
0.7958 0.5251 0.5251 0.6852 0.6852 0.4807 0.4807 0.4066 0.4066 0.3916
0.2965 0.2965 0.2739 0.1253 0.2701 0.2701 0.2768 0.2768 0.1195 0.1745
0.1745 0.1266 0.0022 0.0519 0.0519 0.0811 0.0688 0.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11740.32803160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.41746590
PAW double counting = 473119.19503527 -473058.05428226
entropy T*S EENTRO = -0.06277691
eigenvalues EBANDS = -2611.03832115
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -577.43259708 eV
energy without entropy = -577.36982017 energy(sigma->0) = -577.41167144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2614592E+03 (-0.1251567E+04)
number of electron 111.0000040 magnetization
augmentation part 8.5965028 magnetization
Broyden mixing:
rms(total) = 0.35413E+03 rms(broyden)= 0.35413E+03
rms(prec ) = 0.35418E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
1.4943 1.4943 1.4139 1.4139 1.0683 1.0683 0.9761 0.9761 0.8202 0.7340
0.7340 0.5251 0.5251 0.6873 0.6873 0.3662 0.3662 0.4754 0.4754 0.4065
0.4065 0.3986 0.2965 0.2965 0.1253 0.3200 0.3200 0.2713 0.2713 0.1195
0.2332 0.1745 0.1745 0.0022 0.0519 0.0519 0.0486 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11802.25041983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04671980
PAW double counting = 478083.03913905 -477858.07824936
entropy T*S EENTRO = -0.06945473
eigenvalues EBANDS = -2457.09946187
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.97341326 eV
energy without entropy = -315.90395853 energy(sigma->0) = -315.95026168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3236156E+03 (-0.8588711E+02)
number of electron 111.0000051 magnetization
augmentation part 8.4779891 magnetization
Broyden mixing:
rms(total) = 0.35461E+03 rms(broyden)= 0.35461E+03
rms(prec ) = 0.35467E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
1.5055 1.5055 1.4196 1.4196 1.0376 1.0376 1.0053 1.0053 0.8248 0.8188
0.7355 0.7355 0.6860 0.6860 0.5251 0.5251 0.4735 0.4735 0.4082 0.4082
0.3970 0.2992 0.2965 0.2965 0.3364 0.3364 0.1253 0.2713 0.2713 0.1195
0.1745 0.1745 0.1962 0.1962 0.0022 0.0519 0.0519 0.0486 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11836.76126146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27904080
PAW double counting = 516211.09838130 -516149.45657263
entropy T*S EENTRO = -0.04146869
eigenvalues EBANDS = -2588.14540031
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -639.58896732 eV
energy without entropy = -639.54749863 energy(sigma->0) = -639.57514442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1411510E+03 (-0.8699585E+02)
number of electron 111.0000040 magnetization
augmentation part 7.1185663 magnetization
Broyden mixing:
rms(total) = 0.54032E+03 rms(broyden)= 0.54032E+03
rms(prec ) = 0.54037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
1.4712 1.4712 1.4978 1.3331 1.1027 1.1027 1.0891 1.0891 0.8297 0.8203
0.7370 0.7370 0.6924 0.6924 0.5251 0.5251 0.4695 0.4695 0.4097 0.4097
0.3972 0.2970 0.2965 0.2965 0.3339 0.3339 0.1253 0.2713 0.2713 0.1195
0.2554 0.1745 0.1745 0.1938 0.1938 0.0519 0.0519 0.0022 0.0486 0.0811
0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11871.35890775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14306043
PAW double counting = 437385.24313701 -437332.28907825
entropy T*S EENTRO = -0.03230815
eigenvalues EBANDS = -2685.88422616
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.74000921 eV
energy without entropy = -780.70770106 energy(sigma->0) = -780.72923982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2680090E+05 (-0.1389352E+05)
number of electron 111.0000055 magnetization
augmentation part 9.0780801 magnetization
Broyden mixing:
rms(total) = 0.76620E+03 rms(broyden)= 0.76620E+03
rms(prec ) = 0.76624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
1.4273 1.4273 1.4458 1.4458 1.1664 1.1664 1.1886 1.1886 0.8545 0.8008
0.7418 0.7418 0.6869 0.6869 0.5251 0.5251 0.4672 0.4672 0.2956 0.4114
0.4114 0.4088 0.2965 0.2965 0.3409 0.3409 0.1253 0.2713 0.2713 0.1195
0.2377 0.2377 0.1745 0.1745 0.2305 0.2055 0.0022 0.0519 0.0519 0.0486
0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11960.36804348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.28237457
PAW double counting = 423227.83497917 -423155.22471198
entropy T*S EENTRO = -0.01363416
eigenvalues EBANDS = -29421.59058884
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27581.64131106 eV
energy without entropy = -27581.62767689 energy(sigma->0) = -27581.63676634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.2734421E+05 (-0.1011611E+05)
number of electron 110.9999978 magnetization
augmentation part 6.0097233 magnetization
Broyden mixing:
rms(total) = 0.34449E+03 rms(broyden)= 0.34449E+03
rms(prec ) = 0.34455E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5131
1.4520 1.4520 1.4311 1.4311 1.1122 1.1122 1.1254 1.1254 0.8411 0.8009
0.7402 0.7402 0.6860 0.6860 0.5251 0.5251 0.4693 0.4693 0.2979 0.4115
0.4115 0.4055 0.2965 0.2965 0.3393 0.3393 0.1253 0.1889 0.2713 0.2713
0.1195 0.2296 0.2296 0.1745 0.1745 0.2252 0.2252 0.0022 0.0519 0.0519
0.0486 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12065.40634519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82997894
PAW double counting = 384857.83701253 -384610.85506134
entropy T*S EENTRO = 0.00980191
eigenvalues EBANDS = -2156.28075498
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.42705447 eV
energy without entropy = -237.43685637 energy(sigma->0) = -237.43032177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2177276E+03 (-0.8003422E+02)
number of electron 111.0000003 magnetization
augmentation part 8.1050646 magnetization
Broyden mixing:
rms(total) = 0.33506E+03 rms(broyden)= 0.33506E+03
rms(prec ) = 0.33512E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
1.9285 1.7236 1.4288 1.4288 1.2550 1.2550 1.0942 1.0942 0.8835 1.1160
0.8620 0.7336 0.7336 0.5251 0.5251 0.6934 0.6934 0.2945 0.4485 0.4485
0.1253 0.4236 0.4236 0.2965 0.2965 0.3902 0.3482 0.3482 0.3306 0.3306
0.2714 0.2714 0.2952 0.2952 0.1195 0.1745 0.1745 0.2253 0.0022 0.0519
0.0519 0.0486 0.0811 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11920.34186999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09396895
PAW double counting = 374114.52040412 -374028.59027230
entropy T*S EENTRO = -0.03926435
eigenvalues EBANDS = -2341.23594153
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.15466142 eV
energy without entropy = -455.11539707 energy(sigma->0) = -455.14157331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1332967E+02 (-0.8085918E+02)
number of electron 111.0000035 magnetization
augmentation part 8.0644120 magnetization
Broyden mixing:
rms(total) = 0.33266E+03 rms(broyden)= 0.33266E+03
rms(prec ) = 0.33271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
2.1885 1.3822 1.3822 1.5437 1.1671 1.1671 0.9726 0.9726 0.4655 0.7775
0.7775 0.3580 0.3580 0.6523 0.6523 0.3690 0.3690 0.5972 0.5972 0.4878
0.4878 0.3910 0.3910 0.3750 0.3750 0.3608 0.3608 0.2727 0.2233 0.2233
0.0914 0.0914 0.0986 0.0986 0.0022 0.0557 0.0557 0.1038 0.0396 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11883.93226197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25919798
PAW double counting = 353421.01511998 -353357.11524589
entropy T*S EENTRO = -0.03174789
eigenvalues EBANDS = -2374.11770789
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -468.48433200 eV
energy without entropy = -468.45258412 energy(sigma->0) = -468.47374937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.5367826E+06 (-0.4471934E+06)
number of electron 110.9950036 magnetization
augmentation part 2.1240722 magnetization
Broyden mixing:
rms(total) = 0.66567E+02 rms(broyden)= 0.66545E+02
rms(prec ) = 0.69448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
2.1960 1.3656 1.3656 1.5389 1.0439 1.0439 0.9804 0.9804 0.7552 0.7552
0.4913 0.4913 0.4729 0.8318 0.4129 0.4129 0.5785 0.5785 0.5952 0.4822
0.4822 0.3878 0.3878 0.4306 0.3448 0.3448 0.3010 0.3010 0.2486 0.2486
0.0584 0.0584 0.1695 0.1137 0.1137 0.0022 0.0548 0.0548 0.0404 0.1039
0.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16752.82394293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 611.31858141
PAW double counting = 730281.18064032 -732471.60198300
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -532296.58250268
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537251.12731218 eV
energy without entropy = -537251.07089322 energy(sigma->0) = -537251.10850586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5311755E+06 (-0.1683077E+04)
number of electron 111.0001362 magnetization
augmentation part 1.4183458 magnetization
Broyden mixing:
rms(total) = 0.51586E+02 rms(broyden)= 0.51578E+02
rms(prec ) = 0.56452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5135
2.1387 1.3181 1.3181 1.4167 1.0185 1.0185 1.0133 0.5624 0.5624 0.8072
0.8072 0.6608 0.6608 0.7056 0.4326 0.4326 0.6237 0.6237 0.2019 0.4014
0.4014 0.4516 0.4516 0.3634 0.3634 0.4390 0.3519 0.3519 0.2998 0.2998
0.1943 0.1943 0.0783 0.0783 0.0914 0.0914 0.1057 0.0580 0.0580 0.0022
0.0406 0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16278.58238780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 594.80676684
PAW double counting = 744941.48157928 -744957.96362457
entropy T*S EENTRO = -0.02507242
eigenvalues EBANDS = -3752.82012375
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6075.66454875 eV
energy without entropy = -6075.63947633 energy(sigma->0) = -6075.65619127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.5142105E+06 (-0.5102898E+06)
number of electron 111.0014424 magnetization
augmentation part 1.5401409 magnetization
Broyden mixing:
rms(total) = 0.54531E+02 rms(broyden)= 0.54491E+02
rms(prec ) = 0.59401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
2.0919 1.3101 1.3101 1.3166 1.3166 1.0382 1.0382 0.5846 0.5846 0.8260
0.8260 0.6598 0.6598 0.4769 0.4769 0.6643 0.2328 0.4006 0.4006 0.4474
0.4474 0.3504 0.3504 0.4661 0.4661 0.4663 0.4078 0.4078 0.3101 0.3101
0.2084 0.2084 0.0701 0.0701 0.1138 0.1138 0.0022 0.0544 0.0544 0.0392
0.1020 0.0777 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16357.64628339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 604.21061471
PAW double counting = 751612.99251972 -751636.82385940
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -517886.26034380
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520286.14545711 eV
energy without entropy = -520286.08903848 energy(sigma->0) = -520286.12665090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5131591E+06 (-0.2294872E+04)
number of electron 111.0005834 magnetization
augmentation part 1.4869835 magnetization
Broyden mixing:
rms(total) = 0.63319E+02 rms(broyden)= 0.63297E+02
rms(prec ) = 0.68471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
2.0894 1.6119 1.2975 1.2975 0.7273 0.7273 1.0370 1.0370 0.9600 0.8675
0.8675 0.6531 0.6531 0.6514 0.4730 0.4730 0.3988 0.3988 0.5040 0.5040
0.4735 0.4735 0.3896 0.3896 0.4701 0.3855 0.3855 0.2875 0.2875 0.3068
0.3068 0.1819 0.1819 0.1031 0.1031 0.0219 0.0908 0.0908 0.0542 0.0542
0.0022 0.0359 0.0989 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16740.73109772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.55619146
PAW double counting = 829549.25557853 -829579.23679695
entropy T*S EENTRO = -0.02153012
eigenvalues EBANDS = -4360.35254179
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7127.09188292 eV
energy without entropy = -7127.07035280 energy(sigma->0) = -7127.08470621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2452962E+03 (-0.2141597E+03)
number of electron 111.0000555 magnetization
augmentation part 1.2894282 magnetization
Broyden mixing:
rms(total) = 0.74666E+02 rms(broyden)= 0.74665E+02
rms(prec ) = 0.79532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
1.9296 1.9296 1.1047 1.1047 0.7721 0.7721 0.8049 0.8049 0.6442 0.6442
0.6559 0.6559 0.6565 0.4686 0.4686 0.4358 0.4358 0.4489 0.4489 0.2703
0.2703 0.3103 0.3103 0.3411 0.3411 0.2991 0.2991 0.2259 0.1198 0.1198
0.1577 0.1577 0.0991 0.0654 0.0654 0.0560 0.0560 0.0734 0.0048 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -16754.70143625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 624.56106501
PAW double counting = 829242.58945186 -829272.83673413
entropy T*S EENTRO = -0.03286887
eigenvalues EBANDS = -4589.40591032
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7372.38811903 eV
energy without entropy = -7372.35525017 energy(sigma->0) = -7372.37716274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2442303E+04 (-0.1607089E+03)
number of electron 111.0002244 magnetization
augmentation part 0.6634350 magnetization
Broyden mixing:
rms(total) = 0.57345E+02 rms(broyden)= 0.57344E+02
rms(prec ) = 0.64768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4621
1.9401 1.9401 1.0506 1.0506 0.7185 0.7185 0.9156 0.9156 0.6464 0.6464
0.4550 0.4550 0.4924 0.4924 0.4778 0.4778 0.5301 0.4779 0.4779 0.4348
0.4348 0.2850 0.2850 0.3203 0.3203 0.2957 0.2957 0.3002 0.2323 0.1588
0.1588 0.0541 0.0820 0.0820 0.0022 0.0261 0.0261 0.0561 0.0561 0.0805
0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -17225.76270723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 644.01307200
PAW double counting = 765837.53518556 -765874.19196448
entropy T*S EENTRO = -0.02657948
eigenvalues EBANDS = -6573.69667325
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9814.69135321 eV
energy without entropy = -9814.66477373 energy(sigma->0) = -9814.68249339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1559493E+03 (-0.7406441E+02)
number of electron 111.0000082 magnetization
augmentation part 0.7176822 magnetization
Broyden mixing:
rms(total) = 0.58663E+02 rms(broyden)= 0.58662E+02
rms(prec ) = 0.66233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
1.9221 1.9221 1.0460 1.0460 0.7059 0.7059 0.9016 0.9016 0.6149 0.6149
0.4732 0.4732 0.6114 0.5329 0.5329 0.4591 0.4591 0.2849 0.2849 0.4689
0.4689 0.4241 0.4241 0.3310 0.3310 0.3118 0.3118 0.0855 0.2333 0.2333
0.1785 0.1785 0.0863 0.0863 0.0830 0.0830 0.0571 0.0571 0.0915 0.0709
0.0053 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -17183.65324396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 641.74073049
PAW double counting = 762992.37455665 -763028.30640777
entropy T*S EENTRO = -0.02279567
eigenvalues EBANDS = -6458.31325145
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9658.74209804 eV
energy without entropy = -9658.71930236 energy(sigma->0) = -9658.73449948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1070491E+03 (-0.4186630E+01)
number of electron 110.9999884 magnetization
augmentation part 0.8448239 magnetization
Broyden mixing:
rms(total) = 0.58761E+02 rms(broyden)= 0.58761E+02
rms(prec ) = 0.66255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4481
1.9245 1.9245 1.0446 1.0446 0.6793 0.6793 0.9015 0.9015 0.6262 0.6262
0.4542 0.4542 0.6098 0.5357 0.5357 0.4557 0.4557 0.3056 0.3056 0.4697
0.4697 0.4272 0.4272 0.1610 0.3319 0.3319 0.3128 0.3128 0.2318 0.2318
0.1936 0.1936 0.1001 0.1001 0.1058 0.1058 0.0567 0.0567 0.0156 0.0156
0.0021 0.0774 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -17176.51766128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 641.41417410
PAW double counting = 757596.31969163 -757631.41998605
entropy T*S EENTRO = -0.03408580
eigenvalues EBANDS = -6358.89347746
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9551.69303120 eV
energy without entropy = -9551.65894539 energy(sigma->0) = -9551.68166926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5952151E+02 (-0.2526002E+01)
number of electron 111.0000028 magnetization
augmentation part 0.7367813 magnetization
Broyden mixing:
rms(total) = 0.57228E+02 rms(broyden)= 0.57228E+02
rms(prec ) = 0.64983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4549
1.9228 1.9228 1.0744 1.0744 0.7865 0.6238 0.6238 0.8058 0.8058 0.6754
0.5950 0.5950 0.5775 0.5775 0.2729 0.2729 0.4208 0.4208 0.4483 0.4483
0.4374 0.4374 0.4134 0.4134 0.2760 0.2760 0.3305 0.3305 0.3491 0.2896
0.2503 0.2503 0.2295 0.0875 0.0875 0.1522 0.1522 0.0561 0.0561 0.0022
0.0063 0.0283 0.0801 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -17193.12276816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 642.50188246
PAW double counting = 756346.33129618 -756380.59652806
entropy T*S EENTRO = -0.03501848
eigenvalues EBANDS = -6284.68869942
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9492.17152182 eV
energy without entropy = -9492.13650334 energy(sigma->0) = -9492.15984899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5949186E+03 (-0.1076581E+02)
number of electron 111.0000107 magnetization
augmentation part 1.3358406 magnetization
Broyden mixing:
rms(total) = 0.57809E+02 rms(broyden)= 0.57809E+02
rms(prec ) = 0.65186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
1.9763 1.3740 1.3740 0.7745 0.7053 0.7053 0.6519 0.6519 0.6861 0.6861
0.6745 0.3469 0.5125 0.5125 0.5275 0.5275 0.4237 0.4237 0.3782 0.3782
0.4286 0.2215 0.2215 0.3391 0.3391 0.3021 0.2541 0.2257 0.2257 0.1558
0.1558 0.0521 0.0521 0.0615 0.0615 0.0020 0.0010 0.0105 0.0756 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -17176.78892009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 642.73015014
PAW double counting = 750233.37030032 -750264.32471263
entropy T*S EENTRO = -0.03072453
eigenvalues EBANDS = -5709.64731619
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8897.25290929 eV
energy without entropy = -8897.22218477 energy(sigma->0) = -8897.24266779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7602306E+04 (-0.2367199E+04)
number of electron 110.9938284 magnetization
augmentation part 1.9568710 magnetization
Broyden mixing:
rms(total) = 0.11805E+03 rms(broyden)= 0.11804E+03
rms(prec ) = 0.11898E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
1.8984 1.8984 1.5990 0.8238 0.8238 0.7775 0.7775 0.4247 0.4247 0.5173
0.5173 0.6735 0.6077 0.6077 0.4231 0.4231 0.3581 0.3581 0.4606 0.4606
0.3990 0.3990 0.2253 0.2253 0.3719 0.3419 0.3419 0.2755 0.2268 0.2268
0.0325 0.0665 0.0665 0.0029 0.0011 0.0245 0.0245 0.2090 0.1452 0.0740
0.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -14039.95966534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 485.90020587
PAW double counting = 670921.29606430 -670904.08024197
entropy T*S EENTRO = -0.04160972
eigenvalues EBANDS = -1135.49989269
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1294.94682589 eV
energy without entropy = -1294.90521617 energy(sigma->0) = -1294.93295598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6597256E+04 (-0.5466506E+04)
number of electron 111.0001084 magnetization
augmentation part 1.5963056 magnetization
Broyden mixing:
rms(total) = 0.95327E+02 rms(broyden)= 0.95327E+02
rms(prec ) = 0.96215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4632
2.0055 1.9249 1.6014 0.8082 0.8082 0.4790 0.4790 0.7441 0.7441 0.5224
0.5224 0.6768 0.6315 0.6315 0.5513 0.5513 0.4419 0.4419 0.4619 0.4619
0.3331 0.3331 0.4363 0.2163 0.2163 0.3509 0.3509 0.3446 0.2551 0.2078
0.2078 0.1994 0.0391 0.1305 0.0715 0.0715 0.0325 0.0325 0.0023 0.0015
0.0738 0.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13874.05320777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 492.40304384
PAW double counting = 985795.98934790 -985786.26739321
entropy T*S EENTRO = -0.03984181
eigenvalues EBANDS = -7897.67266037
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7892.20239775 eV
energy without entropy = -7892.16255594 energy(sigma->0) = -7892.18911715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6008348E+04 (-0.7762641E+03)
number of electron 111.0001693 magnetization
augmentation part 2.4458206 magnetization
Broyden mixing:
rms(total) = 0.10040E+03 rms(broyden)= 0.10040E+03
rms(prec ) = 0.10107E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4661
2.1057 2.1057 1.4761 0.8235 0.8235 0.7669 0.7669 0.4242 0.4242 0.6726
0.5159 0.5159 0.6187 0.6187 0.5740 0.5740 0.4907 0.4907 0.4586 0.4586
0.4723 0.3439 0.3439 0.2115 0.2115 0.3950 0.3560 0.3560 0.2212 0.2313
0.2313 0.2213 0.2213 0.0519 0.1359 0.0692 0.0692 0.0294 0.0294 0.0022
0.0003 0.0739 0.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13889.41359501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 505.48830115
PAW double counting = 951006.91122945 -951001.01205098
entropy T*S EENTRO = -0.02240637
eigenvalues EBANDS = -1883.24403994
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1883.85424803 eV
energy without entropy = -1883.83184165 energy(sigma->0) = -1883.84677924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3493750E+03 (-0.1594780E+03)
number of electron 111.0000175 magnetization
augmentation part 3.9182713 magnetization
Broyden mixing:
rms(total) = 0.96131E+02 rms(broyden)= 0.96131E+02
rms(prec ) = 0.96830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4644
2.1130 2.1130 1.4013 0.8528 0.8528 0.5001 0.5001 0.7748 0.7748 0.6511
0.6511 0.6604 0.6360 0.6360 0.4544 0.4544 0.4790 0.4790 0.4753 0.4753
0.3543 0.3543 0.4664 0.3864 0.3724 0.3724 0.1822 0.1822 0.2241 0.2241
0.2662 0.2401 0.2401 0.1716 0.0334 0.0334 0.0072 0.0025 0.0661 0.0661
0.0152 0.0980 0.0702 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -14200.10548996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 525.12003404
PAW double counting = 990629.98483071 -990630.45626588
entropy T*S EENTRO = -0.00936601
eigenvalues EBANDS = -1935.20130317
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2233.22924660 eV
energy without entropy = -2233.21988059 energy(sigma->0) = -2233.22612459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8403277E+02 (-0.1969830E+02)
number of electron 111.0000348 magnetization
augmentation part 3.4325194 magnetization
Broyden mixing:
rms(total) = 0.12461E+03 rms(broyden)= 0.12461E+03
rms(prec ) = 0.12515E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
2.0220 1.8707 1.8707 0.6838 0.6838 0.7386 0.7386 0.3942 0.3942 0.6386
0.6386 0.7215 0.7215 0.6702 0.6702 0.5238 0.5238 0.4810 0.4810 0.2616
0.2616 0.4326 0.4071 0.2697 0.2697 0.2708 0.2708 0.2874 0.2874 0.1621
0.1621 0.1260 0.1260 0.0679 0.0679 0.0237 0.0237 0.0783 0.0025 0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -14361.77459599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 536.31871066
PAW double counting = 1010342.21650051 -1010348.29086804
entropy T*S EENTRO = 0.03561234
eigenvalues EBANDS = -1863.20569171
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2317.26201855 eV
energy without entropy = -2317.29763090 energy(sigma->0) = -2317.27388934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1474591E+04 (-0.1354658E+03)
number of electron 111.0011775 magnetization
augmentation part 4.6426435 magnetization
Broyden mixing:
rms(total) = 0.15540E+03 rms(broyden)= 0.15540E+03
rms(prec ) = 0.15562E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
2.4061 2.1004 1.9457 1.2522 0.7424 0.7424 0.4870 0.4870 0.7999 0.7999
0.5394 0.5394 0.6380 0.6380 0.5841 0.5841 0.5392 0.5392 0.5012 0.5012
0.2884 0.2884 0.1883 0.1883 0.4217 0.3045 0.3045 0.3511 0.2999 0.2999
0.2087 0.2087 0.1449 0.1449 0.0624 0.0624 0.0758 0.0612 0.0099 0.0099
0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12681.07702115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.13433545
PAW double counting = 622781.47395235 -622757.93700900
entropy T*S EENTRO = -0.07266293
eigenvalues EBANDS = -1964.63090490
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.67099651 eV
energy without entropy = -842.59833358 energy(sigma->0) = -842.64677553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8012653E+02 (-0.3845784E+03)
number of electron 111.0016596 magnetization
augmentation part 5.5405857 magnetization
Broyden mixing:
rms(total) = 0.10885E+03 rms(broyden)= 0.10885E+03
rms(prec ) = 0.10914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5240
2.4534 2.0587 1.9512 1.3328 0.7856 0.7856 0.8198 0.8198 0.4906 0.4906
0.6851 0.6441 0.6441 0.4884 0.4884 0.5610 0.5610 0.5743 0.4884 0.4884
0.2927 0.2927 0.4327 0.4327 0.4211 0.1909 0.1909 0.2956 0.2956 0.2845
0.2845 0.2145 0.2145 0.1260 0.1260 0.0628 0.0628 0.0324 0.0324 0.0017
0.0327 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12211.21990540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.82850581
PAW double counting = 599816.12236753 -599783.50088998
entropy T*S EENTRO = -0.01793856
eigenvalues EBANDS = -2312.19491730
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -762.54446423 eV
energy without entropy = -762.52652567 energy(sigma->0) = -762.53848471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4560366E+04 (-0.4125491E+04)
number of electron 111.0439649 magnetization
augmentation part 5.9206281 magnetization
Broyden mixing:
rms(total) = 0.46178E+02 rms(broyden)= 0.46154E+02
rms(prec ) = 0.47200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
2.4450 2.0553 1.9520 1.3327 0.7843 0.7843 0.8187 0.8187 0.4729 0.4729
0.6860 0.6459 0.6459 0.4860 0.4860 0.5631 0.5631 0.5753 0.4883 0.4883
0.2788 0.2788 0.4330 0.4330 0.4212 0.1914 0.1914 0.2955 0.2955 0.2865
0.2865 0.2101 0.2101 0.1346 0.1346 0.0733 0.0733 0.0836 0.0474 0.0474
0.0018 0.0250 0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12452.65368261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.27456648
PAW double counting = 829278.47032241 -829247.32225671
entropy T*S EENTRO = 0.00320670
eigenvalues EBANDS = -6650.12050751
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5322.91003756 eV
energy without entropy = -5322.91324427 energy(sigma->0) = -5322.91110646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4146446E+04 (-0.7761771E+03)
number of electron 111.0094098 magnetization
augmentation part 6.7799435 magnetization
Broyden mixing:
rms(total) = 0.57203E+02 rms(broyden)= 0.57191E+02
rms(prec ) = 0.57932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
2.4633 2.0817 1.9200 1.2920 0.7917 0.7917 0.8427 0.8427 0.5543 0.7117
0.7117 0.6936 0.5044 0.5044 0.5595 0.5595 0.5497 0.4796 0.4796 0.4897
0.4897 0.3207 0.3207 0.2067 0.4215 0.1962 0.1962 0.2982 0.2982 0.3143
0.3143 0.2381 0.2381 0.2559 0.1707 0.0850 0.0850 0.0016 0.0249 0.0249
0.0611 0.0611 0.0981 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12523.11809025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.79601630
PAW double counting = 847412.93059658 -847381.65626812
entropy T*S EENTRO = -0.05596758
eigenvalues EBANDS = -2438.79840930
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.46380869 eV
energy without entropy = -1176.40784111 energy(sigma->0) = -1176.44515283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1602684E+03 (-0.4678241E+02)
number of electron 111.0114979 magnetization
augmentation part 6.0158008 magnetization
Broyden mixing:
rms(total) = 0.39956E+02 rms(broyden)= 0.39955E+02
rms(prec ) = 0.41342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
2.3694 1.9170 1.9170 1.0694 0.7821 0.7821 0.8818 0.8818 0.4063 0.7764
0.6714 0.6714 0.3579 0.3579 0.6964 0.5825 0.5825 0.4374 0.4374 0.5007
0.3826 0.3826 0.4160 0.4160 0.1902 0.1902 0.2656 0.2656 0.2320 0.2102
0.1682 0.1143 0.1143 0.0534 0.0534 0.0220 0.0002 0.0465 0.0465 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12885.00156435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 388.77400022
PAW double counting = 949398.30829761 -949365.87447740
entropy T*S EENTRO = -0.01636650
eigenvalues EBANDS = -2250.36043044
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336.73222719 eV
energy without entropy = -1336.71586069 energy(sigma->0) = -1336.72677169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9193171E+07 (-0.8880176E+07)
number of electron 123.2976950 magnetization
augmentation part 2.2215625 magnetization
Broyden mixing:
rms(total) = 0.39037E+04 rms(broyden)= 0.39037E+04
rms(prec ) = 0.39038E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5079
2.3739 1.9131 1.9131 1.1008 0.8156 0.8156 0.8061 0.8061 0.8299 0.6332
0.6332 0.6704 0.6704 0.7019 0.3703 0.3703 0.4318 0.4318 0.2071 0.2071
0.4953 0.3721 0.3721 0.3991 0.3991 0.2104 0.2104 0.2938 0.2938 0.0537
0.0537 0.0138 0.0008 0.0264 0.0466 0.0466 0.1099 0.1099 0.1659 0.2064
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12933.72781232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.67378071
PAW double counting = 998587.44931963 -998679.70257341
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -9195249.14990691
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9194508.07529759 eV
energy without entropy = -9194508.01887864 energy(sigma->0) = -9194508.05649127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9192228E+07 (-0.6267525E+04)
number of electron 121.4456174 magnetization
augmentation part 5.0810681 magnetization
Broyden mixing:
rms(total) = 0.34984E+02 rms(broyden)= 0.34807E+02
rms(prec ) = 0.36604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
2.3738 1.9132 1.9132 1.0993 0.8690 0.8690 0.8534 0.8063 0.8063 0.6293
0.6293 0.6437 0.6437 0.3660 0.3660 0.5864 0.5864 0.4287 0.4287 0.2087
0.2087 0.4333 0.4333 0.3017 0.3017 0.4051 0.4051 0.2322 0.2322 0.2264
0.2139 0.2139 0.1615 0.1143 0.1143 0.0453 0.0453 0.0133 0.0019 0.0416
0.0416 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12897.13487107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81989012
PAW double counting = 918360.25349911 -918322.91075801
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -3222.31910003
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.90944517 eV
energy without entropy = -2279.85302621 energy(sigma->0) = -2279.89063885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1123722E+04 (-0.7379803E+03)
number of electron 121.3116003 magnetization
augmentation part 5.4515543 magnetization
Broyden mixing:
rms(total) = 0.51117E+02 rms(broyden)= 0.51112E+02
rms(prec ) = 0.51819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5487
2.4546 1.9052 1.9052 1.3453 1.3453 1.0678 1.0678 0.6437 0.6437 0.7375
0.7375 0.7391 0.7391 0.6252 0.6252 0.3444 0.3444 0.5894 0.4171 0.4171
0.4209 0.4209 0.4712 0.4573 0.4573 0.2354 0.2354 0.3615 0.2325 0.2325
0.2623 0.2623 0.2106 0.0620 0.0620 0.1626 0.1123 0.1123 0.0129 0.0009
0.0439 0.0439 0.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12642.65882959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 394.88205482
PAW double counting = 996014.92972325 -995986.21362285
entropy T*S EENTRO = -0.04212212
eigenvalues EBANDS = -2314.52264661
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1156.18712943 eV
energy without entropy = -1156.14500731 energy(sigma->0) = -1156.17308873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2845781E+03 (-0.2911343E+02)
number of electron 116.1402579 magnetization
augmentation part 5.8848699 magnetization
Broyden mixing:
rms(total) = 0.95190E+02 rms(broyden)= 0.95190E+02
rms(prec ) = 0.95510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
2.4779 1.8908 1.8908 1.3267 1.3267 1.3470 1.3470 0.8421 0.8421 0.6431
0.6431 0.7032 0.7032 0.5961 0.5961 0.3527 0.3527 0.4242 0.4242 0.2941
0.2941 0.4275 0.4275 0.4902 0.4902 0.4875 0.4420 0.4420 0.2421 0.2421
0.3103 0.2581 0.2581 0.0663 0.0663 0.0373 0.0373 0.0136 0.0007 0.0331
0.1742 0.2141 0.1213 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12840.86448961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 396.09067269
PAW double counting = 1031790.88182539 -1031762.96265276
entropy T*S EENTRO = -0.01844522
eigenvalues EBANDS = -1832.17420785
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -871.60898369 eV
energy without entropy = -871.59053847 energy(sigma->0) = -871.60283528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1028401E+02 (-0.4977210E+01)
number of electron 113.8222677 magnetization
augmentation part 5.4306685 magnetization
Broyden mixing:
rms(total) = 0.79521E+02 rms(broyden)= 0.79521E+02
rms(prec ) = 0.79947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
2.4411 1.8560 1.7211 1.7211 1.4794 1.4794 1.4493 0.8976 0.8282 0.8282
0.6151 0.6151 0.6729 0.6729 0.5093 0.5093 0.3965 0.3965 0.5150 0.5150
0.4398 0.2045 0.2045 0.3985 0.2753 0.2753 0.1199 0.3015 0.2495 0.1799
0.1799 0.2051 0.2051 0.0396 0.0396 0.0003 0.0721 0.0721 0.0492 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13041.21667738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 403.81228724
PAW double counting = 1234038.10146379 -1234011.50048932
entropy T*S EENTRO = -0.03221326
eigenvalues EBANDS = -1627.92765612
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -861.32497139 eV
energy without entropy = -861.29275813 energy(sigma->0) = -861.31423363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3594587E+02 (-0.8800564E+02)
number of electron 115.3564241 magnetization
augmentation part 3.8607455 magnetization
Broyden mixing:
rms(total) = 0.79593E+02 rms(broyden)= 0.79593E+02
rms(prec ) = 0.80103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4433 2.0380 1.6656 1.6656 1.4313 1.4313 1.4143 0.9783 0.9783 0.7915
0.7915 0.6080 0.6080 0.4461 0.4461 0.6632 0.4555 0.4555 0.5239 0.5239
0.5167 0.5167 0.1534 0.1951 0.1951 0.4331 0.2869 0.2869 0.0326 0.0326
0.3138 0.0002 0.0488 0.0718 0.0718 0.1830 0.1830 0.0960 0.2184 0.2184
0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13186.90540505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.96035698
PAW double counting = 1524710.92012541 -1524680.82395747
entropy T*S EENTRO = -0.08594367
eigenvalues EBANDS = -1450.88259536
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -825.37910549 eV
energy without entropy = -825.29316182 energy(sigma->0) = -825.35045760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8049526E+04 (-0.7345008E+04)
number of electron 124.3878507 magnetization
augmentation part 2.3363649 magnetization
Broyden mixing:
rms(total) = 0.74318E+02 rms(broyden)= 0.74294E+02
rms(prec ) = 0.75345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
2.4944 2.0346 1.6893 1.6893 1.4390 1.4390 1.4302 0.9560 0.9560 0.7850
0.7850 0.6063 0.6063 0.4325 0.4325 0.6513 0.5333 0.5333 0.4673 0.4673
0.5012 0.5012 0.4321 0.1816 0.1816 0.1244 0.2823 0.2823 0.0413 0.0413
0.0004 0.2657 0.2657 0.1891 0.1891 0.0634 0.0634 0.0546 0.1122 0.1122
0.2306 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13209.38690438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.23720534
PAW double counting = 1655808.35783495 -1655776.69542361
entropy T*S EENTRO = -0.05352681
eigenvalues EBANDS = -9479.80258636
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8874.90508720 eV
energy without entropy = -8874.85156039 energy(sigma->0) = -8874.88724493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7998556E+04 (-0.1075565E+04)
number of electron 125.1898146 magnetization
augmentation part 2.3985975 magnetization
Broyden mixing:
rms(total) = 0.47974E+02 rms(broyden)= 0.47949E+02
rms(prec ) = 0.49108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
2.5254 2.0173 1.7366 1.7366 1.4531 1.4531 1.4263 0.8582 0.8582 0.6880
0.6880 0.7654 0.7654 0.7357 0.6353 0.6353 0.3771 0.3771 0.4781 0.4781
0.5067 0.5067 0.2023 0.2023 0.4258 0.3949 0.1244 0.2491 0.2491 0.2929
0.2929 0.0408 0.0408 0.0003 0.2249 0.1880 0.1880 0.1416 0.1416 0.0600
0.0600 0.0663 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13208.52987883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 416.56988154
PAW double counting = 1646072.42343693 -1646040.36169193
entropy T*S EENTRO = -0.00771338
eigenvalues EBANDS = -1493.88172941
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -876.34938140 eV
energy without entropy = -876.34166802 energy(sigma->0) = -876.34681028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3616766E+02 (-0.3241215E+02)
number of electron 129.5998059 magnetization
augmentation part 4.1213789 magnetization
Broyden mixing:
rms(total) = 0.64935E+02 rms(broyden)= 0.64934E+02
rms(prec ) = 0.65522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5871
2.4995 1.9923 1.6351 1.6351 1.3960 1.3960 1.4131 1.0305 1.0305 0.8460
0.8460 0.6026 0.6026 0.6983 0.6780 0.6780 0.3835 0.3835 0.5444 0.5444
0.4808 0.4808 0.1324 0.2454 0.2454 0.4315 0.3906 0.3906 0.1476 0.1476
0.0419 0.0419 0.2812 0.2145 0.2145 0.2189 0.2189 0.0003 0.0642 0.0642
0.0573 0.0947 0.1688 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13006.23537650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.53880459
PAW double counting = 1506748.90832360 -1506714.96714281
entropy T*S EENTRO = -0.01686501
eigenvalues EBANDS = -1644.84778313
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.18172558 eV
energy without entropy = -840.16486057 energy(sigma->0) = -840.17610391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3469586E+02 ( 0.9917672E+02)
number of electron 128.5656686 magnetization
augmentation part 3.8675110 magnetization
Broyden mixing:
rms(total) = 0.91719E+02 rms(broyden)= 0.91717E+02
rms(prec ) = 0.92102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
2.5296 2.2152 1.7430 1.3135 1.3135 1.2461 1.2461 0.8604 0.8604 0.7912
0.7912 0.6766 0.4363 0.4363 0.2615 0.2615 0.5798 0.5075 0.5075 0.4840
0.4638 0.4111 0.4111 0.3841 0.3841 0.2763 0.2763 0.0714 0.2474 0.2474
0.0114 0.0114 0.0002 0.1068 0.1068 0.1622 0.1622 0.0486 0.0712 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13032.79953028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 401.76822919
PAW double counting = 1572228.96217533 -1572193.87781619
entropy T*S EENTRO = -0.03028864
eigenvalues EBANDS = -1586.94695084
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.48586776 eV
energy without entropy = -805.45557912 energy(sigma->0) = -805.47577155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2284563E+03 ( 0.4987913E+02)
number of electron 119.2973664 magnetization
augmentation part 4.0918877 magnetization
Broyden mixing:
rms(total) = 0.71195E+02 rms(broyden)= 0.71194E+02
rms(prec ) = 0.71645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
2.4666 2.1958 1.7302 1.3643 1.3643 1.3211 1.3211 1.0599 1.0599 0.7771
0.7771 0.6086 0.6086 0.5996 0.4146 0.4146 0.4819 0.4819 0.2635 0.2635
0.4428 0.4428 0.4437 0.4063 0.4063 0.3199 0.2755 0.2755 0.0812 0.2252
0.2252 0.0099 0.0099 0.0003 0.1322 0.1322 0.0948 0.0948 0.0514 0.1069
0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13039.84184880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 403.55874673
PAW double counting = 1625692.86281936 -1625658.07989328
entropy T*S EENTRO = -0.00144889
eigenvalues EBANDS = -1352.96626995
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -577.02958116 eV
energy without entropy = -577.02813227 energy(sigma->0) = -577.02909820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.2785603E+01 ( 0.2043163E+02)
number of electron 123.9129823 magnetization
augmentation part 5.7423482 magnetization
Broyden mixing:
rms(total) = 0.88199E+02 rms(broyden)= 0.88199E+02
rms(prec ) = 0.88486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
2.4674 2.2246 1.7025 1.5095 1.4353 1.4353 1.2518 1.0695 1.0695 0.7037
0.7037 0.6606 0.6606 0.5542 0.5542 0.6097 0.4252 0.4252 0.2865 0.2865
0.5009 0.5009 0.4485 0.4058 0.4058 0.3467 0.3024 0.3024 0.0713 0.2719
0.2330 0.2330 0.1281 0.1281 0.0253 0.0000 0.0258 0.0258 0.0506 0.1069
0.1260 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12912.14874660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.21169171
PAW double counting = 1745999.40987860 -1745965.98005071
entropy T*S EENTRO = 0.00318050
eigenvalues EBANDS = -1462.17824504
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -574.24397788 eV
energy without entropy = -574.24715838 energy(sigma->0) = -574.24503805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.9010277E+02 (-0.8961784E+01)
number of electron 118.4684584 magnetization
augmentation part 5.2525220 magnetization
Broyden mixing:
rms(total) = 0.90162E+02 rms(broyden)= 0.90162E+02
rms(prec ) = 0.90448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
2.4567 2.1893 1.8644 1.4941 1.3760 1.3760 1.2120 1.0509 1.0509 0.5888
0.5888 0.7041 0.7041 0.7063 0.7063 0.4382 0.4382 0.5958 0.4454 0.4454
0.4001 0.4001 0.4483 0.1528 0.1528 0.3898 0.2332 0.2332 0.1661 0.1661
0.2695 0.2695 0.2674 0.1086 0.1086 0.0280 0.0000 0.1760 0.1760 0.0361
0.0433 0.0613 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12927.84222934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.79992724
PAW double counting = 1818952.98987744 -1818921.14880059
entropy T*S EENTRO = -0.04988751
eigenvalues EBANDS = -1359.32840757
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.14120666 eV
energy without entropy = -484.09131915 energy(sigma->0) = -484.12457749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2061273E+02 ( 0.2581155E+02)
number of electron 117.3429919 magnetization
augmentation part 5.4705019 magnetization
Broyden mixing:
rms(total) = 0.94146E+02 rms(broyden)= 0.94146E+02
rms(prec ) = 0.94425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
2.4570 2.2240 1.9208 1.6615 1.2543 1.2543 1.2454 1.0578 1.0578 0.6064
0.6064 0.7509 0.7509 0.6212 0.6212 0.4664 0.4664 0.2510 0.2510 0.5785
0.3154 0.3154 0.4553 0.4553 0.4084 0.4084 0.4475 0.3912 0.0748 0.2836
0.2836 0.1288 0.1288 0.2581 0.2103 0.2103 0.0253 0.0000 0.0180 0.0180
0.0528 0.1101 0.1101 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12918.82103993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.65392693
PAW double counting = 1829767.08624537 -1829735.45418510
entropy T*S EENTRO = -0.02213114
eigenvalues EBANDS = -1384.63506236
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.75393257 eV
energy without entropy = -504.73180143 energy(sigma->0) = -504.74655552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5198671E+02 (-0.5719659E+01)
number of electron 117.5326146 magnetization
augmentation part 5.7647883 magnetization
Broyden mixing:
rms(total) = 0.81922E+02 rms(broyden)= 0.81922E+02
rms(prec ) = 0.82247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.4622 2.2929 1.9310 1.9310 1.6421 0.9395 0.9395 1.0392 0.8721 0.8721
0.7194 0.5460 0.5460 0.3923 0.3923 0.1975 0.4757 0.4757 0.5494 0.5494
0.3006 0.3006 0.3970 0.3970 0.0321 0.0118 0.0015 0.0591 0.0591 0.0190
0.1952 0.1952 0.0725 0.1140 0.3447 0.2554 0.2554 0.2054 0.2651 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12907.55134416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.24205503
PAW double counting = 1745975.99637581 -1745943.23445192
entropy T*S EENTRO = 0.01629098
eigenvalues EBANDS = -1444.64788434
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -556.74064492 eV
energy without entropy = -556.75693590 energy(sigma->0) = -556.74607525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2920741E+03 (-0.1132008E+03)
number of electron 124.2703883 magnetization
augmentation part 4.0020056 magnetization
Broyden mixing:
rms(total) = 0.77867E+02 rms(broyden)= 0.77867E+02
rms(prec ) = 0.78486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
2.4580 2.2854 1.9141 1.9141 1.6587 0.9422 0.9422 1.0354 0.8758 0.8758
0.5694 0.5694 0.4733 0.4733 0.6736 0.4971 0.4971 0.5784 0.5784 0.1510
0.3030 0.3030 0.3572 0.3572 0.3939 0.3939 0.3504 0.1944 0.1944 0.0485
0.0557 0.0557 0.0008 0.0186 0.0186 0.2450 0.2450 0.1934 0.1934 0.1191
0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -13029.50874698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 388.83019734
PAW double counting = 1566034.60302540 -1565998.70062746
entropy T*S EENTRO = -0.01956561
eigenvalues EBANDS = -1621.45738427
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.81478791 eV
energy without entropy = -848.79522230 energy(sigma->0) = -848.80826604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1844877E+03 ( 0.2666071E+02)
number of electron 121.4987621 magnetization
augmentation part 4.0879291 magnetization
Broyden mixing:
rms(total) = 0.83132E+02 rms(broyden)= 0.83132E+02
rms(prec ) = 0.83606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5929
2.4465 2.2932 1.9236 1.9236 1.6620 1.0414 1.0414 1.0386 0.8500 0.8500
0.7377 0.7377 0.5243 0.5243 0.5928 0.5744 0.5744 0.4335 0.4335 0.4681
0.4681 0.3010 0.3010 0.1003 0.1003 0.3462 0.3462 0.0546 0.0546 0.0005
0.0217 0.0217 0.1980 0.1980 0.3334 0.2585 0.2585 0.2201 0.2167 0.2167
0.0955 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12975.31112363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.74281862
PAW double counting = 1346032.35661835 -1345994.49531096
entropy T*S EENTRO = 0.03676655
eigenvalues EBANDS = -1488.09516009
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.32707749 eV
energy without entropy = -664.36384405 energy(sigma->0) = -664.33933301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1408612E+03 (-0.5436293E+01)
number of electron 120.8371970 magnetization
augmentation part 4.5930051 magnetization
Broyden mixing:
rms(total) = 0.55186E+02 rms(broyden)= 0.55185E+02
rms(prec ) = 0.55777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.4144 2.2953 1.9693 1.9693 1.7661 1.2407 1.2407 1.0342 0.9217 0.9217
0.6795 0.6795 0.6249 0.6249 0.5170 0.5170 0.5901 0.4619 0.4619 0.3937
0.3937 0.3171 0.3171 0.1151 0.4227 0.3469 0.3469 0.3410 0.3410 0.1915
0.1915 0.0540 0.0540 0.0162 0.0162 0.0051 0.0156 0.2320 0.2320 0.2148
0.1738 0.0998 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12921.41630958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.90217326
PAW double counting = 1072511.79088459 -1072471.43379779
entropy T*S EENTRO = -0.03954724
eigenvalues EBANDS = -1391.70754989
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.46583298 eV
energy without entropy = -523.42628574 energy(sigma->0) = -523.45265057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.8334510E+03 ( 0.4597285E+02)
number of electron 116.1433090 magnetization
augmentation part 4.1186478 magnetization
Broyden mixing:
rms(total) = 0.52155E+02 rms(broyden)= 0.52155E+02
rms(prec ) = 0.52661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
2.4183 2.3120 2.0011 2.0011 1.7561 1.3053 1.3053 0.9450 0.9450 1.0056
0.6992 0.6992 0.6785 0.5512 0.5512 0.5708 0.5708 0.4035 0.4035 0.4450
0.4450 0.5011 0.5011 0.3222 0.3222 0.1462 0.3313 0.3313 0.0556 0.0556
0.0216 0.0216 0.0009 0.0295 0.1938 0.1938 0.3314 0.2745 0.2745 0.2811
0.1032 0.1217 0.2031 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12896.32291937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27274582
PAW double counting = 838246.59609869 -838204.38195838
entropy T*S EENTRO = -0.00799073
eigenvalues EBANDS = -2245.51108021
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1356.91679050 eV
energy without entropy = -1356.90879977 energy(sigma->0) = -1356.91412692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7530244E+04 (-0.6609740E+04)
number of electron 121.1522657 magnetization
augmentation part 2.9012746 magnetization
Broyden mixing:
rms(total) = 0.35963E+02 rms(broyden)= 0.35812E+02
rms(prec ) = 0.37094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.3450 2.1328 2.1328 1.8474 1.8474 1.1122 1.1122 1.1141 0.8744 0.8744
0.7204 0.4963 0.4963 0.2001 0.5544 0.5544 0.4593 0.4593 0.5347 0.5347
0.4607 0.1917 0.1917 0.3291 0.3291 0.0800 0.2250 0.2250 0.2967 0.2967
0.2255 0.2255 0.1363 0.1052 0.1052 0.0312 0.0312 0.0245 0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12818.63516474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.56934861
PAW double counting = 693668.28679811 -693624.09996621
entropy T*S EENTRO = -0.04147324
eigenvalues EBANDS = -9845.67907872
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8887.16122253 eV
energy without entropy = -8887.11974929 energy(sigma->0) = -8887.14739812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.8453200E+04 (-0.2359697E+04)
number of electron 124.3513128 magnetization
augmentation part 3.6923475 magnetization
Broyden mixing:
rms(total) = 0.48743E+02 rms(broyden)= 0.48673E+02
rms(prec ) = 0.49109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.3143 2.3143 2.1360 1.8343 1.8343 1.1065 1.1065 1.0025 0.8754 0.8754
0.2980 0.6807 0.6807 0.4790 0.4790 0.6924 0.5634 0.5634 0.4819 0.4819
0.5289 0.1994 0.1994 0.2556 0.2556 0.3281 0.3281 0.3674 0.0282 0.0265
0.0265 0.0017 0.0017 0.0492 0.2839 0.2839 0.1855 0.1855 0.1224 0.2127
0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12770.96114511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89446675
PAW double counting = 651542.83655995 -651498.65255579
entropy T*S EENTRO = -0.07509686
eigenvalues EBANDS = -1451.44183202
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.96128941 eV
energy without entropy = -433.88619256 energy(sigma->0) = -433.93625713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1146989E+03 (-0.4752190E+02)
number of electron 119.2971616 magnetization
augmentation part 4.2925769 magnetization
Broyden mixing:
rms(total) = 0.76594E+02 rms(broyden)= 0.76592E+02
rms(prec ) = 0.76809E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
2.3259 2.3259 2.0563 1.8411 1.8411 1.5993 0.9319 0.9319 0.7731 0.7731
0.8778 0.8778 0.7521 0.5272 0.5272 0.4512 0.4512 0.5622 0.5622 0.4739
0.4568 0.4568 0.1082 0.1082 0.2055 0.2055 0.3029 0.3029 0.2931 0.2931
0.0154 0.0154 0.0003 0.0294 0.0294 0.2357 0.2357 0.1805 0.1805 0.1004
0.1004 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12713.07462046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.39160395
PAW double counting = 536863.06197824 -536816.57128455
entropy T*S EENTRO = -0.04574942
eigenvalues EBANDS = -1387.46258148
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319.26234005 eV
energy without entropy = -319.21659063 energy(sigma->0) = -319.24709024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4668730E+02 ( 0.4856378E+02)
number of electron 115.2214203 magnetization
augmentation part 4.5674511 magnetization
Broyden mixing:
rms(total) = 0.93637E+02 rms(broyden)= 0.93637E+02
rms(prec ) = 0.93826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
2.3311 2.3311 2.0855 1.9560 1.8020 1.5212 0.9797 0.9797 0.7959 0.7959
0.9126 0.9126 0.6094 0.6094 0.7001 0.4866 0.4866 0.2697 0.2697 0.5627
0.5627 0.1246 0.3677 0.3677 0.4426 0.4426 0.4167 0.2908 0.2908 0.3364
0.2990 0.1801 0.1801 0.0113 0.0113 0.0000 0.0283 0.0283 0.0566 0.2406
0.2070 0.1160 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12771.49856050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44907335
PAW double counting = 467738.69261273 -467690.28215716
entropy T*S EENTRO = 0.00876590
eigenvalues EBANDS = -1280.38309222
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.57504422 eV
energy without entropy = -272.58381012 energy(sigma->0) = -272.57796618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1640559E+01 ( 0.2459297E+02)
number of electron 113.8491840 magnetization
augmentation part 4.6619293 magnetization
Broyden mixing:
rms(total) = 0.94882E+02 rms(broyden)= 0.94882E+02
rms(prec ) = 0.95064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.3120 2.3120 2.1138 1.9527 1.8320 1.5571 1.0312 1.0312 0.7857 0.7857
0.8972 0.8972 0.6087 0.6087 0.1979 0.1979 0.6736 0.4885 0.4885 0.5864
0.5864 0.2504 0.2504 0.3838 0.3838 0.4688 0.4688 0.0119 0.0119 0.0001
0.0270 0.0270 0.0496 0.3767 0.3767 0.2182 0.2182 0.2754 0.2754 0.2884
0.2884 0.2158 0.1287 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12781.71724239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08018804
PAW double counting = 463561.04553712 -463512.36770473
entropy T*S EENTRO = 0.00968710
eigenvalues EBANDS = -1266.42326396
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.93448515 eV
energy without entropy = -270.94417225 energy(sigma->0) = -270.93771418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2934386E+02 ( 0.7466288E+01)
number of electron 115.2317370 magnetization
augmentation part 4.6631644 magnetization
Broyden mixing:
rms(total) = 0.96326E+02 rms(broyden)= 0.96326E+02
rms(prec ) = 0.96529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.3747 2.2150 1.9980 1.9980 1.6008 1.1265 1.1265 0.9973 0.9973 0.7696
0.7696 0.6815 0.6815 0.6649 0.5795 0.5795 0.5020 0.5020 0.4278 0.4278
0.4562 0.4562 0.1863 0.1863 0.3701 0.3206 0.3206 0.2676 0.2676 0.1866
0.1866 0.0925 0.0925 0.0001 0.0017 0.0107 0.0496 0.1238 0.1685 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12792.48696112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.87262716
PAW double counting = 461526.58601683 -461477.23450212
entropy T*S EENTRO = -0.05492215
eigenvalues EBANDS = -1285.39891394
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300.27834166 eV
energy without entropy = -300.22341951 energy(sigma->0) = -300.26003428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1104520E+03 (-0.1667917E+03)
number of electron 124.7570931 magnetization
augmentation part 5.4220652 magnetization
Broyden mixing:
rms(total) = 0.16855E+03 rms(broyden)= 0.16855E+03
rms(prec ) = 0.16864E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.3872 2.2133 1.9775 1.9775 1.7008 1.0192 1.0192 1.0255 1.0255 0.7646
0.7646 0.5425 0.5425 0.5807 0.5807 0.6747 0.6747 0.6557 0.4279 0.4279
0.4927 0.4927 0.4771 0.2248 0.2248 0.3439 0.3439 0.1186 0.1186 0.2557
0.2557 0.2414 0.1769 0.1769 0.1739 0.1160 0.0788 0.0479 0.0134 0.0003
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12435.09642981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36306176
PAW double counting = 264717.52498286 -264669.65784570
entropy T*S EENTRO = -0.04773956
eigenvalues EBANDS = -1742.25471765
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73037443 eV
energy without entropy = -410.68263487 energy(sigma->0) = -410.71446124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2021792E+05 (-0.3142022E+04)
number of electron 126.9903218 magnetization
augmentation part 3.9555789 magnetization
Broyden mixing:
rms(total) = 0.14159E+03 rms(broyden)= 0.14156E+03
rms(prec ) = 0.14198E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.4002 2.2006 1.9816 1.9816 1.7009 1.0265 1.0265 1.0341 1.0341 0.7646
0.7646 0.5512 0.5512 0.5843 0.5843 0.6708 0.6708 0.4254 0.4254 0.5614
0.5614 0.4883 0.4883 0.2416 0.2416 0.3405 0.3405 0.2511 0.2511 0.1042
0.1042 0.2412 0.0038 0.0038 0.0005 0.0209 0.0401 0.1777 0.1777 0.1747
0.0788 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12457.75337159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.67618651
PAW double counting = 304566.94120315 -304515.85078470
entropy T*S EENTRO = -0.05252139
eigenvalues EBANDS = -21950.04744546
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20628.64841983 eV
energy without entropy = -20628.59589844 energy(sigma->0) = -20628.63091270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1856346E+05 (-0.3159071E+04)
number of electron 124.5593162 magnetization
augmentation part 3.8093269 magnetization
Broyden mixing:
rms(total) = 0.87678E+02 rms(broyden)= 0.87650E+02
rms(prec ) = 0.87787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
2.3916 2.1924 1.9917 1.9917 1.7070 1.0884 1.0884 0.8017 0.8017 0.8606
0.8606 0.7900 0.7900 0.5758 0.5758 0.5959 0.5959 0.6193 0.6193 0.4142
0.4142 0.4345 0.4345 0.2718 0.2718 0.1597 0.1597 0.3068 0.3068 0.2350
0.2350 0.0081 0.0000 0.0083 0.0113 0.0368 0.0746 0.0746 0.2568 0.1231
0.1637 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 = -12465.02860519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.40655577
PAW double counting = 311900.51298872 -311849.52852560
entropy T*S EENTRO = -0.05640837
eigenvalues EBANDS = -3389.92813722
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.18381822 eV
energy without entropy = -2065.12740985 energy(sigma->0) = -2065.16501543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5388061E+04 (-0.8561486E+03)
number of electron 132.7048274 magnetization
augmentation part 1.5483039 magnetization
Broyden mixing:
rms(total) = 0.13940E+04 rms(broyden)= 0.13940E+04
rms(prec ) = 0.13941E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
2.3788 2.1794 1.9788 1.9788 1.7029 1.0445 1.0445 0.9479 0.9479 0.8192
0.8192 0.7192 0.7192 0.5630 0.5630 0.6035 0.6035 0.6098 0.6098 0.4032
0.4032 0.4434 0.4434 0.0824 0.2596 0.2596 0.1749 0.1749 0.3102 0.3102
0.2737 0.2371 0.2371 0.2003 0.2003 0.1090 0.1090 0.1655 0.1158 0.0360
0.0121 0.0121 0.0003 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12540.04042780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37755032
PAW double counting = 354598.37186732 -354553.48711411
entropy T*S EENTRO = -0.03519940
eigenvalues EBANDS = -8689.87015258
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7453.24516258 eV
energy without entropy = -7453.20996318 energy(sigma->0) = -7453.23342945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3860187E+04 (-0.3708269E+04)
number of electron 131.1853628 magnetization
augmentation part 4.1927699 magnetization
Broyden mixing:
rms(total) = 0.10227E+03 rms(broyden)= 0.10227E+03
rms(prec ) = 0.10242E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4185 2.1397 2.0592 1.7845 1.6293 1.0716 1.0716 0.9265 0.9265 0.7817
0.7817 0.4527 0.4527 0.6386 0.6386 0.5274 0.5274 0.5980 0.4689 0.4689
0.3936 0.3936 0.3209 0.3209 0.3564 0.3564 0.3173 0.2206 0.2206 0.0745
0.0745 0.0004 0.0006 0.0079 0.0256 0.0256 0.0770 0.1223 0.1567 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12526.54659202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96689221
PAW double counting = 502594.36373516 -502543.85148850
entropy T*S EENTRO = -0.03143175
eigenvalues EBANDS = -4862.39726325
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3593.05783448 eV
energy without entropy = -3593.02640273 energy(sigma->0) = -3593.04735723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1431940E+04 (-0.8313406E+03)
number of electron 137.0037067 magnetization
augmentation part 3.0497722 magnetization
Broyden mixing:
rms(total) = 0.14419E+04 rms(broyden)= 0.14419E+04
rms(prec ) = 0.14419E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
2.4187 2.1208 2.0711 1.7906 1.6297 1.0566 1.0566 0.9309 0.9309 0.7814
0.7814 0.4461 0.4461 0.6337 0.6337 0.5337 0.5337 0.5980 0.4675 0.4675
0.3854 0.3854 0.3186 0.3186 0.3851 0.0816 0.3155 0.3155 0.2115 0.2115
0.2179 0.1653 0.1223 0.0738 0.0738 0.0718 0.0172 0.0231 0.0231 0.0001
0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12671.43620034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43271339
PAW double counting = 351664.97670839 -351621.56727026
entropy T*S EENTRO = -0.03137583
eigenvalues EBANDS = -3281.93106134
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2161.11817232 eV
energy without entropy = -2161.08679649 energy(sigma->0) = -2161.10771371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1029838E+05 (-0.1304912E+05)
number of electron 132.3085666 magnetization
augmentation part 2.7511259 magnetization
Broyden mixing:
rms(total) = 0.52022E+02 rms(broyden)= 0.51999E+02
rms(prec ) = 0.52192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.4119 2.1232 2.0796 1.7870 1.6442 1.0599 1.0599 0.9220 0.9220 0.7653
0.7653 0.5073 0.5073 0.6356 0.6356 0.5302 0.5302 0.3174 0.3174 0.5387
0.4668 0.4668 0.3948 0.3948 0.3295 0.3295 0.3973 0.3152 0.3152 0.2349
0.2051 0.2051 0.1643 0.1223 0.0892 0.0677 0.0677 0.0264 0.0264 0.0021
0.0001 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12758.12193864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.13692585
PAW double counting = 434411.31812431 -434362.43292879
entropy T*S EENTRO = -0.02444302
eigenvalues EBANDS = -13511.81655016
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12459.50249678 eV
energy without entropy = -12459.47805376 energy(sigma->0) = -12459.49434911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1033019E+09 (-0.8492195E+08)
number of electron 114.5848729 magnetization
augmentation part 0.8251639 magnetization
Broyden mixing:
rms(total) = 0.61874E+02 rms(broyden)= 0.61866E+02
rms(prec ) = 0.62380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.3884 2.1221 2.0811 1.7968 1.6765 1.0722 1.0722 0.6680 0.6680 0.9220
0.9220 0.7584 0.7584 0.5465 0.5465 0.6351 0.6351 0.3434 0.3434 0.5511
0.4032 0.4032 0.4788 0.4788 0.3104 0.3104 0.3989 0.2988 0.2988 0.2146
0.2146 0.2551 0.2551 0.1607 0.1218 0.0739 0.0739 0.0117 0.0286 0.0286
0.0320 0.0001 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12993.21739411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92349050
PAW double counting = 415758.56384142 -415709.81627807
entropy T*S EENTRO = -0.04151221
eigenvalues EBANDS = ******************
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1033143E+09 (-0.1959656E+04)
number of electron 113.7034742 magnetization
augmentation part 2.6376093 magnetization
Broyden mixing:
rms(total) = 0.34710E+02 rms(broyden)= 0.34704E+02
rms(prec ) = 0.35239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
2.3763 2.1203 2.0717 1.7509 1.7039 1.5388 0.9860 0.9860 0.7895 0.7895
0.8757 0.8757 0.6006 0.6006 0.6838 0.6838 0.4198 0.4198 0.6065 0.6065
0.5682 0.5682 0.4082 0.4082 0.4318 0.3055 0.3055 0.3974 0.2953 0.2953
0.0021 0.0001 0.0059 0.0270 0.0270 0.0751 0.0751 0.0686 0.2121 0.2121
0.1218 0.1609 0.2857 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12956.67084538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.97075916
PAW double counting = 524588.82974685 -524539.37677635
entropy T*S EENTRO = -0.03076941
eigenvalues EBANDS = -914.13521778
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.97478923 eV
energy without entropy = -85.94401982 energy(sigma->0) = -85.96453276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3532198E+02 (-0.1241883E+03)
number of electron 115.0395686 magnetization
augmentation part 3.7527784 magnetization
Broyden mixing:
rms(total) = 0.61704E+02 rms(broyden)= 0.61704E+02
rms(prec ) = 0.61903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
2.4231 2.1552 2.0960 1.8893 1.3505 1.1589 1.1589 0.7493 0.7493 0.9223
0.9223 0.8473 0.7552 0.7552 0.5324 0.5324 0.3410 0.3410 0.4240 0.4240
0.4100 0.4100 0.3566 0.2509 0.2509 0.2659 0.2659 0.2342 0.2342 0.1821
0.1821 0.0432 0.0432 0.0159 0.0159 0.0011 0.0012 0.1223 0.0884 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12675.85532220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98871014
PAW double counting = 420626.36637271 -420577.17063993
entropy T*S EENTRO = -0.01555043
eigenvalues EBANDS = -1217.04865140
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29676743 eV
energy without entropy = -121.28121700 energy(sigma->0) = -121.29158396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7276990E+02 (-0.1404501E+03)
number of electron 123.4161801 magnetization
augmentation part 6.1450331 magnetization
Broyden mixing:
rms(total) = 0.10515E+03 rms(broyden)= 0.10515E+03
rms(prec ) = 0.10521E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.4096 2.1563 2.0782 1.8959 1.5966 0.7985 0.7985 1.0891 1.0891 1.0855
1.0855 0.7752 0.7752 0.8287 0.4361 0.4361 0.5322 0.5322 0.3246 0.3246
0.4296 0.4296 0.4148 0.4148 0.2156 0.2156 0.2754 0.2754 0.2550 0.2550
0.1918 0.1918 0.0370 0.0370 0.0179 0.0179 0.0011 0.0015 0.1229 0.0910
0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12303.38557525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.63874799
PAW double counting = 380602.72282079 -380553.32415787
entropy T*S EENTRO = -0.02194473
eigenvalues EBANDS = -1649.13487068
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.06666608 eV
energy without entropy = -194.04472135 energy(sigma->0) = -194.05935117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3321298E+02 ( 0.2601015E+02)
number of electron 119.2818376 magnetization
augmentation part 5.4667103 magnetization
Broyden mixing:
rms(total) = 0.96834E+02 rms(broyden)= 0.96834E+02
rms(prec ) = 0.96881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.4085 2.1633 2.0853 1.8856 1.6166 1.1460 1.1460 1.0757 1.0757 0.7903
0.7903 0.8737 0.8737 0.7164 0.5556 0.5556 0.5564 0.5564 0.3308 0.3308
0.3756 0.3756 0.4033 0.4033 0.3982 0.2342 0.2342 0.2810 0.2810 0.2557
0.2557 0.1768 0.1768 0.0400 0.0400 0.0182 0.0182 0.0009 0.0013 0.1151
0.0904 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12326.12420520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46988192
PAW double counting = 449783.79292360 -449735.16252879
entropy T*S EENTRO = 0.00889627
eigenvalues EBANDS = -1601.27697061
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.85368913 eV
energy without entropy = -160.86258540 energy(sigma->0) = -160.85665456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9016990E+02 (-0.3921570E+00)
number of electron 115.5902899 magnetization
augmentation part 5.6718647 magnetization
Broyden mixing:
rms(total) = 0.89988E+02 rms(broyden)= 0.89988E+02
rms(prec ) = 0.90041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
2.3730 2.1709 2.0942 1.8906 1.7202 1.1975 1.1975 1.0559 1.0559 0.9520
0.9520 0.7527 0.7527 0.7335 0.6721 0.6721 0.5395 0.5395 0.4073 0.4073
0.4366 0.4366 0.3148 0.3148 0.3642 0.3642 0.2255 0.2255 0.0364 0.0364
0.0182 0.0182 0.0010 0.0015 0.2689 0.2689 0.2562 0.2184 0.2184 0.1839
0.1011 0.1011 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12324.22099331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15411735
PAW double counting = 507562.89138291 -507514.59615413
entropy T*S EENTRO = -0.07884802
eigenvalues EBANDS = -1510.27160781
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.68378933 eV
energy without entropy = -70.60494131 energy(sigma->0) = -70.65750666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2107355E+03 (-0.4762857E+02)
number of electron 124.6945565 magnetization
augmentation part 6.5281848 magnetization
Broyden mixing:
rms(total) = 0.10322E+03 rms(broyden)= 0.10322E+03
rms(prec ) = 0.10334E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
2.3695 2.1711 2.1038 1.8913 1.7807 1.1962 1.1962 1.0746 1.0746 0.9453
0.9453 0.7493 0.7493 0.7474 0.6752 0.6752 0.4621 0.4621 0.5287 0.5287
0.4673 0.4673 0.3103 0.3103 0.3513 0.3513 0.2288 0.2288 0.2252 0.2252
0.2597 0.2597 0.2175 0.2175 0.0414 0.0414 0.1297 0.1033 0.1033 0.0755
0.0145 0.0145 0.0008 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12290.74596205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.64997536
PAW double counting = 541424.66752620 -541378.93860534
entropy T*S EENTRO = -0.04271024
eigenvalues EBANDS = -1749.44785343
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -281.41931582 eV
energy without entropy = -281.37660558 energy(sigma->0) = -281.40507908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1385651E+03 ( 0.6692426E+02)
number of electron 118.2981281 magnetization
augmentation part 5.7858330 magnetization
Broyden mixing:
rms(total) = 0.93558E+02 rms(broyden)= 0.93557E+02
rms(prec ) = 0.93628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
2.2878 2.1039 1.7723 1.7723 1.1957 1.1957 1.0636 0.9461 0.9461 0.6489
0.6489 0.7139 0.7139 0.6255 0.6255 0.5483 0.5483 0.3649 0.3649 0.2582
0.2582 0.4190 0.3562 0.3562 0.2519 0.2519 0.0297 0.0297 0.0057 0.0004
0.0122 0.0122 0.0643 0.1756 0.1756 0.1264 0.1468 0.2871 0.2871 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12287.73599150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83779425
PAW double counting = 555661.03051452 -555613.94580679
entropy T*S EENTRO = -0.01370468
eigenvalues EBANDS = -1622.46531231
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.85419285 eV
energy without entropy = -142.84048816 energy(sigma->0) = -142.84962462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4495223E+03 (-0.9673458E+02)
number of electron 125.2180573 magnetization
augmentation part 4.6163639 magnetization
Broyden mixing:
rms(total) = 0.18457E+03 rms(broyden)= 0.18457E+03
rms(prec ) = 0.18476E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
2.2659 2.0967 1.7662 1.7662 1.1953 1.1953 1.0224 0.9577 0.9577 0.6524
0.6524 0.7134 0.7134 0.6245 0.6245 0.5508 0.5508 0.3530 0.3530 0.2542
0.2542 0.4139 0.3558 0.3558 0.2651 0.2651 0.0526 0.0113 0.0273 0.0273
0.0002 0.0103 0.0103 0.0655 0.1594 0.1594 0.1386 0.1386 0.3007 0.2812
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12304.24006658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96603524
PAW double counting = 577695.52433906 -577650.25575355
entropy T*S EENTRO = -0.05008964
eigenvalues EBANDS = -2049.75930449
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -592.37652628 eV
energy without entropy = -592.32643664 energy(sigma->0) = -592.35982974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2718349E+04 (-0.3013937E+04)
number of electron 120.9886651 magnetization
augmentation part 4.5278046 magnetization
Broyden mixing:
rms(total) = 0.91790E+02 rms(broyden)= 0.91787E+02
rms(prec ) = 0.91858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
2.2140 2.2140 1.7154 1.7154 1.2898 1.2898 0.9421 0.9421 0.9098 0.6988
0.6988 0.7462 0.7462 0.6134 0.6134 0.5924 0.5924 0.4060 0.3474 0.3474
0.3517 0.3517 0.3243 0.3243 0.2755 0.2755 0.2328 0.2328 0.1081 0.1081
0.0117 0.0300 0.0300 0.0003 0.0129 0.0129 0.0458 0.1832 0.1832 0.2485
0.1613 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12300.05691679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57563417
PAW double counting = 573063.83201138 -573016.75098090
entropy T*S EENTRO = -0.02618205
eigenvalues EBANDS = -4780.73769565
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3310.72581616 eV
energy without entropy = -3310.69963412 energy(sigma->0) = -3310.71708881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4213929E+07 (-0.2036371E+07)
number of electron 124.2749196 magnetization
augmentation part 2.4641511 magnetization
Broyden mixing:
rms(total) = 0.34778E+03 rms(broyden)= 0.34777E+03
rms(prec ) = 0.34801E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.2239 2.2239 1.7454 1.7454 1.2716 1.2716 0.9443 0.9443 0.9106 0.7054
0.7054 0.7741 0.7741 0.6057 0.6057 0.5952 0.5952 0.4075 0.3444 0.3444
0.3516 0.3516 0.3255 0.3255 0.2465 0.2465 0.2638 0.2638 0.2465 0.0726
0.1841 0.1841 0.1053 0.1053 0.1623 0.0982 0.0565 0.0305 0.0305 0.0042
0.0004 0.0111 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12283.15272758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84212283
PAW double counting = 557034.14123894 -556991.66705917
entropy T*S EENTRO = -0.05617759
eigenvalues EBANDS = -4218715.77745614
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4217239.23174504 eV
energy without entropy = -4217239.17556745 energy(sigma->0) = -4217239.21301918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.3893867E+07 (-0.1675886E+06)
number of electron 125.2931741 magnetization
augmentation part 0.6471771 magnetization
Broyden mixing:
rms(total) = 0.10702E+04 rms(broyden)= 0.10702E+04
rms(prec ) = 0.10703E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.2349 2.2349 1.7429 1.7429 1.2717 1.2717 0.9413 0.9413 0.9231 0.7133
0.7133 0.7890 0.7890 0.5965 0.5965 0.5967 0.5967 0.3373 0.3373 0.4051
0.3634 0.3634 0.2447 0.2447 0.2778 0.2778 0.3233 0.3233 0.0743 0.0743
0.2472 0.1838 0.1838 0.1619 0.0892 0.0892 0.0980 0.0568 0.0294 0.0294
0.0044 0.0005 0.0140 0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12261.01994322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88385862
PAW double counting = 551657.05217177 -551611.57734395
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -324880.67127385
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -323371.95063592 eV
energy without entropy = -323371.89421696 energy(sigma->0) = -323371.93182960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2459642E+06 (-0.7947318E+05)
number of electron 127.2268358 magnetization
augmentation part 3.6795390 magnetization
Broyden mixing:
rms(total) = 0.23453E+03 rms(broyden)= 0.23452E+03
rms(prec ) = 0.23462E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.3351 2.1425 1.9409 1.2161 1.2161 0.8045 0.8045 0.7693 0.7693 0.7057
0.7057 0.5923 0.5471 0.5471 0.2910 0.2910 0.3838 0.3838 0.3609 0.3609
0.1144 0.1144 0.1626 0.1626 0.2660 0.2660 0.2119 0.2119 0.2330 0.2330
0.1436 0.1436 0.1075 0.0615 0.0347 0.0347 0.0133 0.0133 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12246.87733042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.68428932
PAW double counting = 515502.90047521 -515451.95763537
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -78940.90761109
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77407.77591742 eV
energy without entropy = -77407.71949868 energy(sigma->0) = -77407.75711117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7658708E+05 (-0.1853826E+04)
number of electron 123.3259014 magnetization
augmentation part 3.8926036 magnetization
Broyden mixing:
rms(total) = 0.98736E+02 rms(broyden)= 0.98735E+02
rms(prec ) = 0.98932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
2.3346 2.1507 1.8958 1.1982 1.1982 0.8675 0.8675 0.7697 0.7697 0.6083
0.6083 0.6176 0.6176 0.6218 0.4361 0.4361 0.4820 0.2610 0.2610 0.3739
0.3739 0.2824 0.2824 0.1378 0.1378 0.2802 0.2253 0.2253 0.2265 0.2265
0.1704 0.1704 0.1468 0.1094 0.0402 0.0402 0.0569 0.0138 0.0138 0.0002
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12348.01674838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.36512280
PAW double counting = 562879.59514727 -562828.82492786
entropy T*S EENTRO = -0.05591986
eigenvalues EBANDS = -2252.20069846
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.69971081 eV
energy without entropy = -820.64379095 energy(sigma->0) = -820.68107086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4052698E+12 (-0.4025216E+12)
number of electron 111.6641721 magnetization
augmentation part 1.8749258 magnetization
Broyden mixing:
rms(total) = 0.97202E+03 rms(broyden)= 0.97202E+03
rms(prec ) = 0.97206E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
2.3447 2.1189 1.8818 1.2005 1.2005 0.8757 0.8757 0.7784 0.7784 0.6085
0.6085 0.6201 0.6201 0.6165 0.5017 0.4144 0.4144 0.3377 0.3377 0.3823
0.3823 0.2444 0.2444 0.1524 0.1524 0.2777 0.2184 0.2184 0.2297 0.2297
0.1820 0.1820 0.1462 0.0975 0.0445 0.0445 0.0259 0.0544 0.0106 0.0106
0.0002 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12382.66469880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.03294931
PAW double counting = 510431.49757746 -488889.22333582
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = ******************
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4052698E+12 (-0.3917512E+04)
number of electron 116.8582997 magnetization
augmentation part 5.1414755 magnetization
Broyden mixing:
rms(total) = 0.33301E+02 rms(broyden)= 0.33289E+02
rms(prec ) = 0.33492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
2.2959 2.0891 1.8656 1.0859 1.0859 1.1349 1.1349 0.8050 0.8050 0.6714
0.6714 0.5362 0.5362 0.6152 0.6152 0.6037 0.4704 0.4704 0.3442 0.3442
0.1460 0.1460 0.2905 0.2905 0.2489 0.2489 0.3151 0.2763 0.2763 0.1630
0.1630 0.2020 0.1797 0.1797 0.0372 0.0372 0.0922 0.0922 0.0516 0.0188
0.0188 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12357.03676146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46967446
PAW double counting = 559681.76817747 -559631.02765910
entropy T*S EENTRO = -0.04435422
eigenvalues EBANDS = -1220.51216384
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.05522698 eV
energy without entropy = 198.09958120 energy(sigma->0) = 198.07001172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2145131E+03 (-0.3250747E+03)
number of electron 112.8056532 magnetization
augmentation part 4.3429816 magnetization
Broyden mixing:
rms(total) = 0.60607E+02 rms(broyden)= 0.60607E+02
rms(prec ) = 0.60708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5239
2.2672 2.0787 1.8964 1.3778 1.3778 1.2318 0.9451 0.8254 0.8254 0.7569
0.7569 0.5977 0.5977 0.6772 0.6373 0.5032 0.5032 0.5037 0.5037 0.3289
0.3289 0.3677 0.3677 0.1437 0.1437 0.2252 0.2252 0.2743 0.2743 0.2405
0.1936 0.1936 0.1833 0.1833 0.1716 0.0404 0.0404 0.0851 0.0851 0.0516
0.0189 0.0189 0.0005 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12194.33454178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78371232
PAW double counting = 632135.32793641 -632078.42274777
entropy T*S EENTRO = -0.02859510
eigenvalues EBANDS = -1596.22198698
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.45790923 eV
energy without entropy = -16.42931413 energy(sigma->0) = -16.44837753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7650617E+02 (-0.5924766E+02)
number of electron 111.0050353 magnetization
augmentation part 5.2851260 magnetization
Broyden mixing:
rms(total) = 0.85782E+02 rms(broyden)= 0.85781E+02
rms(prec ) = 0.85867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
2.1599 1.9214 1.7100 1.1279 1.1279 1.0779 0.9549 0.9549 0.6289 0.6289
0.5635 0.5635 0.5517 0.5517 0.5147 0.5147 0.4957 0.3542 0.3542 0.2756
0.2756 0.1586 0.1586 0.3118 0.3118 0.1274 0.1274 0.2116 0.2116 0.2214
0.1621 0.0458 0.0458 0.1021 0.0957 0.0735 0.0125 0.0125 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 = -12121.92279917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40293007
PAW double counting = 634806.83040682 -634758.47472310
entropy T*S EENTRO = -0.01439890
eigenvalues EBANDS = -1733.22380753
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.96407813 eV
energy without entropy = -92.94967923 energy(sigma->0) = -92.95927850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4072767E+02 (-0.1497120E+02)
number of electron 110.9814200 magnetization
augmentation part 5.0587776 magnetization
Broyden mixing:
rms(total) = 0.83646E+02 rms(broyden)= 0.83646E+02
rms(prec ) = 0.83756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
2.1686 1.9193 1.7184 1.0381 1.0381 1.0324 1.0324 1.0405 0.6720 0.6720
0.6907 0.6907 0.5729 0.5729 0.4848 0.4848 0.4372 0.4372 0.1442 0.1442
0.2694 0.2694 0.3400 0.3400 0.2940 0.2277 0.2277 0.1308 0.1308 0.2405
0.2048 0.2048 0.0493 0.0493 0.0984 0.0984 0.0754 0.0119 0.0119 0.0015
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12087.48224406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46380234
PAW double counting = 651540.44936240 -651494.56599602
entropy T*S EENTRO = -0.00197256
eigenvalues EBANDS = -1805.99301037
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.69174460 eV
energy without entropy = -133.68977204 energy(sigma->0) = -133.69108708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2973929E+04 (-0.1582180E+03)
number of electron 111.3597955 magnetization
augmentation part 5.6227939 magnetization
Broyden mixing:
rms(total) = 0.85853E+02 rms(broyden)= 0.85853E+02
rms(prec ) = 0.85934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
2.1467 1.8777 1.7349 1.1049 1.1049 1.1097 0.9612 0.9612 0.7558 0.7558
0.6772 0.6772 0.6160 0.5626 0.5626 0.4478 0.4478 0.4298 0.4298 0.2630
0.2630 0.1459 0.1459 0.3313 0.3313 0.2931 0.2931 0.2384 0.2106 0.2106
0.1264 0.1264 0.1179 0.1007 0.1007 0.0413 0.0413 0.0727 0.0130 0.0130
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12063.22773180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27560496
PAW double counting = 684636.65921113 -684586.59791348
entropy T*S EENTRO = -0.01713280
eigenvalues EBANDS = -4808.15066293
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3107.62031126 eV
energy without entropy = -3107.60317846 energy(sigma->0) = -3107.61460033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5248114E+05 (-0.3447945E+04)
number of electron 130.4022471 magnetization
augmentation part 2.4620670 magnetization
Broyden mixing:
rms(total) = 0.97827E+02 rms(broyden)= 0.97639E+02
rms(prec ) = 0.98177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
2.1439 1.8777 1.7375 1.1292 1.1053 1.1053 0.9535 0.9535 0.7552 0.7552
0.6740 0.6740 0.6150 0.5621 0.5621 0.4489 0.4489 0.4408 0.4260 0.2703
0.2703 0.3308 0.3308 0.2932 0.2932 0.1393 0.1393 0.2372 0.2106 0.2106
0.1325 0.1325 0.1165 0.1016 0.1016 0.0450 0.0450 0.0722 0.0153 0.0153
0.0027 0.0020 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12049.62191080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18276108
PAW double counting = 692719.47474342 -692673.48318119
entropy T*S EENTRO = -0.05443222
eigenvalues EBANDS = -57299.69268420
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55588.75639023 eV
energy without entropy = -55588.70195801 energy(sigma->0) = -55588.73824616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6574102E+06 (-0.7096247E+06)
number of electron 122.6122662 magnetization
augmentation part 5.2989655 magnetization
Broyden mixing:
rms(total) = 0.55679E+02 rms(broyden)= 0.55463E+02
rms(prec ) = 0.55638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.1306 1.8335 1.8335 1.0727 1.0591 1.0591 0.9130 0.9130 0.7515 0.7515
0.7127 0.6554 0.6554 0.5530 0.5530 0.5197 0.4490 0.4490 0.4211 0.2597
0.2597 0.3336 0.3336 0.2955 0.2955 0.1272 0.1272 0.2393 0.2144 0.2144
0.1310 0.1310 0.0540 0.0540 0.1158 0.1011 0.1011 0.0719 0.0377 0.0150
0.0150 0.0019 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12061.40866505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17694852
PAW double counting = 692556.97757079 -692510.98364673
entropy T*S EENTRO = -0.05170967
eigenvalues EBANDS = -714736.07998605
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -712998.93117452 eV
energy without entropy = -712998.87946486 energy(sigma->0) = -712998.91393797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7051257E+06 (-0.2034268E+04)
number of electron 117.9882076 magnetization
augmentation part 3.9499178 magnetization
Broyden mixing:
rms(total) = 0.38473E+02 rms(broyden)= 0.38461E+02
rms(prec ) = 0.38769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4583
2.0510 1.9322 1.2878 1.2878 0.9031 0.9031 0.8203 0.8203 0.6858 0.6858
0.7220 0.6848 0.4433 0.4433 0.4817 0.4817 0.4346 0.4346 0.3380 0.3380
0.1407 0.1407 0.2821 0.2385 0.2385 0.1558 0.1558 0.1737 0.1737 0.0982
0.0844 0.0844 0.0461 0.0461 0.0574 0.0157 0.0157 0.0054 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -12047.87457747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01178259
PAW double counting = 711783.41977940 -711737.40784478
entropy T*S EENTRO = -0.03468904
eigenvalues EBANDS = -9595.79700912
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7873.24424474 eV
energy without entropy = -7873.20955570 energy(sigma->0) = -7873.23268173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5445152E+06 (-0.6547808E+05)
number of electron 120.0060649 magnetization
augmentation part 1.3102032 magnetization
Broyden mixing:
rms(total) = 0.14831E+03 rms(broyden)= 0.14831E+03
rms(prec ) = 0.14836E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4590
2.0681 1.9411 1.2965 1.2965 0.9376 0.9376 0.6728 0.6728 0.8325 0.7725
0.7725 0.7032 0.4497 0.4497 0.4884 0.4884 0.3986 0.3986 0.3886 0.3370
0.3370 0.1420 0.1420 0.2977 0.2263 0.2263 0.1496 0.1496 0.2158 0.1132
0.1132 0.1442 0.0447 0.0447 0.0624 0.0729 0.0160 0.0160 0.0040 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11961.07218951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.72780081
PAW double counting = 834371.93739390 -834327.61051161
entropy T*S EENTRO = -0.05202745
eigenvalues EBANDS = -554177.83293194
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -552388.46415214 eV
energy without entropy = -552388.41212469 energy(sigma->0) = -552388.44680966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.6159480E+11 (-0.2477109E+11)
number of electron 111.0861246 magnetization
augmentation part 2.1138514 magnetization
Broyden mixing:
rms(total) = 0.15362E+04 rms(broyden)= 0.15362E+04
rms(prec ) = 0.15362E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4468
2.0639 1.9233 1.2825 1.2825 0.9327 0.9327 0.8370 0.6808 0.6808 0.7620
0.7620 0.6525 0.4159 0.4159 0.4665 0.4665 0.4486 0.4081 0.4081 0.3600
0.1445 0.1445 0.2518 0.2518 0.2302 0.2302 0.2664 0.2336 0.1051 0.1051
0.1760 0.1472 0.0828 0.0828 0.0401 0.0401 0.0163 0.0163 0.0089 0.0089
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11796.72388921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.72830195
PAW double counting = 925966.79084127 -927210.94291478
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = ******************
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6159535E+11 (-0.4836659E+04)
number of electron 117.9576791 magnetization
augmentation part 8.5248375 magnetization
Broyden mixing:
rms(total) = 0.85956E+02 rms(broyden)= 0.85944E+02
rms(prec ) = 0.86051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4534
2.0272 1.9847 1.2733 1.2733 0.9432 0.9432 0.8793 0.8793 0.6827 0.6827
0.7282 0.6691 0.3965 0.3965 0.5055 0.5055 0.4645 0.4645 0.3895 0.3895
0.3617 0.3617 0.1413 0.1413 0.2964 0.1478 0.1478 0.2327 0.1974 0.1974
0.1860 0.0580 0.0580 0.1428 0.1001 0.1001 0.0558 0.0558 0.0155 0.0155
0.0050 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11726.77779133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.41520199
PAW double counting = 1036906.39110686 -1036861.91580438
entropy T*S EENTRO = -0.05640548
eigenvalues EBANDS = -1657.36987197
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.12474936 eV
energy without entropy = 360.18115484 energy(sigma->0) = 360.14355119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3643605E+03 (-0.6781028E+03)
number of electron 111.1053255 magnetization
augmentation part 5.2901635 magnetization
Broyden mixing:
rms(total) = 0.44705E+02 rms(broyden)= 0.44704E+02
rms(prec ) = 0.44775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.0315 1.9830 1.3442 1.2951 1.2951 0.8436 0.8436 0.8837 0.8837 0.6800
0.6800 0.6477 0.6165 0.6165 0.4418 0.4418 0.5325 0.4603 0.4603 0.3894
0.3894 0.3497 0.3248 0.3248 0.1306 0.1306 0.2311 0.2311 0.2317 0.1485
0.1485 0.1745 0.1508 0.1035 0.1035 0.0519 0.0519 0.0872 0.0450 0.0155
0.0155 0.0055 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11578.53760184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.28136871
PAW double counting = 1351964.89744780 -1351927.65997134
entropy T*S EENTRO = -0.04122137
eigenvalues EBANDS = -2162.61409783
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.23576219 eV
energy without entropy = -4.19454082 energy(sigma->0) = -4.22202173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2270861E+04 (-0.1499392E+04)
number of electron 113.2871616 magnetization
augmentation part 3.7240044 magnetization
Broyden mixing:
rms(total) = 0.10870E+03 rms(broyden)= 0.10869E+03
rms(prec ) = 0.10874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
1.9258 1.8546 1.4955 1.2488 0.9264 0.9264 0.7742 0.7742 0.8045 0.6478
0.6478 0.5087 0.5087 0.4638 0.4638 0.4300 0.4300 0.1526 0.1526 0.3382
0.2870 0.2870 0.2343 0.2343 0.1509 0.1509 0.1699 0.1699 0.1050 0.0772
0.0772 0.0394 0.0394 0.0599 0.0599 0.0060 0.0209 0.0126 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11609.18316279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.67985121
PAW double counting = 1247617.39184479 -1247576.81795774
entropy T*S EENTRO = -0.03713227
eigenvalues EBANDS = -4400.56802266
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2275.09626579 eV
energy without entropy = -2275.05913352 energy(sigma->0) = -2275.08388837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2062603E+04 (-0.2505202E+04)
number of electron 115.6037599 magnetization
augmentation part 3.5512801 magnetization
Broyden mixing:
rms(total) = 0.95476E+02 rms(broyden)= 0.95475E+02
rms(prec ) = 0.95510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
1.9055 1.8584 1.4807 1.2361 0.8399 0.8399 0.8839 0.8839 0.8237 0.6586
0.6586 0.5172 0.5172 0.4761 0.4761 0.4322 0.4322 0.1558 0.1558 0.2382
0.2382 0.2964 0.2964 0.2564 0.2564 0.1528 0.1528 0.1632 0.1632 0.0805
0.0805 0.0729 0.0409 0.0409 0.0552 0.0552 0.0248 0.0129 0.0016 0.0006
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11591.23788274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.58467555
PAW double counting = 1305285.80691332 -1305245.47918983
entropy T*S EENTRO = -0.04428216
eigenvalues EBANDS = -6481.76754149
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4337.69899368 eV
energy without entropy = -4337.65471152 energy(sigma->0) = -4337.68423296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1955214E+05 (-0.1276486E+05)
number of electron 116.8474236 magnetization
augmentation part 2.3147298 magnetization
Broyden mixing:
rms(total) = 0.94024E+02 rms(broyden)= 0.94024E+02
rms(prec ) = 0.94058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
1.9119 1.8498 1.4877 1.2488 0.8851 0.8851 0.8539 0.8539 0.8352 0.6460
0.6460 0.5498 0.5498 0.4791 0.4414 0.4414 0.3668 0.3668 0.1616 0.1616
0.3039 0.2720 0.2720 0.2187 0.2187 0.0827 0.1431 0.1431 0.1591 0.1591
0.0405 0.0405 0.0840 0.0840 0.0622 0.0622 0.0588 0.0245 0.0126 0.0048
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11612.62163285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.71578692
PAW double counting = 1288797.14555519 -1288756.47218221
entropy T*S EENTRO = -0.05498076
eigenvalues EBANDS = -26013.99221812
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23889.84135816 eV
energy without entropy = -23889.78637740 energy(sigma->0) = -23889.82303124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1977562E+06 (-0.2080384E+06)
number of electron 116.7922197 magnetization
augmentation part 1.5049433 magnetization
Broyden mixing:
rms(total) = 0.94445E+02 rms(broyden)= 0.94445E+02
rms(prec ) = 0.94508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
1.9075 1.8080 1.5039 1.2089 0.8986 0.8986 0.9320 0.7830 0.7830 0.6488
0.6488 0.5287 0.5287 0.4612 0.4612 0.4769 0.3554 0.3554 0.3288 0.2724
0.2724 0.2287 0.2287 0.1532 0.1532 0.1441 0.1441 0.0945 0.1571 0.1571
0.0812 0.0812 0.0341 0.0341 0.0192 0.0695 0.0582 0.0582 0.0271 0.0079
0.0079 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.82196241
Ewald energy TEWEN = 8327.47590354
-Hartree energ DENC = -11612.98883811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.52374123
PAW double counting = 1289209.68184241 -1289169.05038049
entropy T*S EENTRO = -0.04050090
eigenvalues EBANDS = -223770.61662147
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221646.05244365 eV
energy without entropy = -221646.01194275 energy(sigma->0) = -221646.03894335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9407657E+06 (-0.1157461E+07)
number of electron 114.5365795 magnetization
augmentation part 0.7845865 magnetization
Broyden mixing:
rms(total) = 0.19130E+03 rms(broyden)= 0.19130E+03
rms(prec ) = 0.19135E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
1.9463 1.7162 1.5729 1.1948 0.9039 0.9039 0.9447 0.7756 0.7756 0.6474
0.6474 0.5104 0.5104 0.4841 0.4626 0.4626 0.3600 0.3600 0.3136 0.2761
0.2761 0.2267 0.2267 0.1525 0.1525 0.1453 0.1453 0.1591 0.1591 0.0862
0.0792 0.0792 0.0878 0.0339 0.0471 0.0471 0.0438 0.0227 0.0227 0.0109
0.0109 0.0178 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 = -11616.05038686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.50385740
PAW double counting = 1285797.96888734 -1285757.33204763
entropy T*S EENTRO = -0.04431712
eigenvalues EBANDS = -1164533.18749770
atomic energy EATOM = 5040.14044772
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1162411.70319090 eV
energy without entropy = -1162411.65887378 energy(sigma->0) = -1162411.68841853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 2 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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