vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 04:12:28
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.411 0.873 0.063-
2 0.426 0.727 0.919- 21 0.84 28 1.61 27 1.96
3 0.038 0.421 0.867- 6 1.15 8 1.75 26 2.43
4 0.086 0.964 0.221- 10 1.97
5 0.113 0.384 0.205-
6 0.133 0.428 0.786- 3 1.15 26 2.09 8 2.19 17 2.59
7 0.656 0.478 0.679-
8 0.935 0.349 0.806- 3 1.75 18 2.01 6 2.19
9 0.751 0.078 0.475- 22 2.03 12 2.33 10 2.65
10 0.019 0.031 0.346- 12 1.60 4 1.97 22 2.08 9 2.65
11 0.578 0.338 0.454- 23 1.33
12 0.030 0.106 0.404- 10 1.60 22 2.19 9 2.33
13 0.288 0.956 0.772- 20 1.23
14 0.556 0.976 0.613- 29 2.63
15 0.934 0.841 0.076-
16 0.186 0.706 0.516- 31 0.27 32 2.61 30 2.62
17 0.011 0.551 0.781- 26 0.97 32 1.95 6 2.59
18 0.709 0.335 0.715- 8 2.01
19 0.955 0.570 0.436- 30 1.16 24 1.37 32 2.30
20 0.141 0.964 0.730- 13 1.23
21 0.512 0.753 0.927- 2 0.84 27 1.62 28 2.00
22 0.962 0.024 0.533- 9 2.03 10 2.08 12 2.19
23 0.603 0.384 0.367- 11 1.33
24 0.038 0.542 0.536- 30 1.02 19 1.37 32 1.56 26 2.12
25 0.565 0.073 0.262-
26 0.998 0.514 0.723- 17 0.97 32 2.05 6 2.09 24 2.12 3 2.43 30 2.62
27 0.511 0.790 0.793- 21 1.62 2 1.96
28 0.319 0.733 0.046- 34 1.57 2 1.61 21 2.00
29 0.498 0.879 0.450- 14 2.63
30 0.008 0.593 0.527- 24 1.02 32 1.16 19 1.16 31 2.52 16 2.62 26 2.62
31 0.192 0.698 0.498- 16 0.27 30 2.52 32 2.60
32 0.046 0.603 0.629- 30 1.16 24 1.56 17 1.95 26 2.05 19 2.30 31 2.60 16 2.61
33 0.986 0.170 0.057-
34 0.229 0.675 0.123- 28 1.57
35 0.151 0.935 0.042-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.410860780 0.872573670 0.063091840
0.426334800 0.726785910 0.918871330
0.038049330 0.420513600 0.867070960
0.085638030 0.963668030 0.220979240
0.112814710 0.384282230 0.204842770
0.133023960 0.428264530 0.786379860
0.655783900 0.477959680 0.679498150
0.935050750 0.348513440 0.805773520
0.750954220 0.077719380 0.474643440
0.019087850 0.031181400 0.346174780
0.577721920 0.337563440 0.453742760
0.029719960 0.105974270 0.404380760
0.288304410 0.955906260 0.771980740
0.555807000 0.975807680 0.612753630
0.934150980 0.840592610 0.076166650
0.186481040 0.706364200 0.516482050
0.011354670 0.551113930 0.780994540
0.708680460 0.335064510 0.715192190
0.954794750 0.570075260 0.435838370
0.140894810 0.963767060 0.729744610
0.511895550 0.752988020 0.927201560
0.961755970 0.024213820 0.533151500
0.603100640 0.384203350 0.366953030
0.038017630 0.542193970 0.535795610
0.565397170 0.072622460 0.261825990
0.998408330 0.513956420 0.722698460
0.510822130 0.790070270 0.793206450
0.319442120 0.732592050 0.046068250
0.497642180 0.879337390 0.449979300
0.008396170 0.592704170 0.527477810
0.192152160 0.697507800 0.498161360
0.046028700 0.602787380 0.629114830
0.986200070 0.169985030 0.056964820
0.228874970 0.674669780 0.123057940
0.150716800 0.934645160 0.041821530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.41086078 0.87257367 0.06309184
0.42633480 0.72678591 0.91887133
0.03804933 0.42051360 0.86707096
0.08563803 0.96366803 0.22097924
0.11281471 0.38428223 0.20484277
0.13302396 0.42826453 0.78637986
0.65578390 0.47795968 0.67949815
0.93505075 0.34851344 0.80577352
0.75095422 0.07771938 0.47464344
0.01908785 0.03118140 0.34617478
0.57772192 0.33756344 0.45374276
0.02971996 0.10597427 0.40438076
0.28830441 0.95590626 0.77198074
0.55580700 0.97580768 0.61275363
0.93415098 0.84059261 0.07616665
0.18648104 0.70636420 0.51648205
0.01135467 0.55111393 0.78099454
0.70868046 0.33506451 0.71519219
0.95479475 0.57007526 0.43583837
0.14089481 0.96376706 0.72974461
0.51189555 0.75298802 0.92720156
0.96175597 0.02421382 0.53315150
0.60310064 0.38420335 0.36695303
0.03801763 0.54219397 0.53579561
0.56539717 0.07262246 0.26182599
0.99840833 0.51395642 0.72269846
0.51082213 0.79007027 0.79320645
0.31944212 0.73259205 0.04606825
0.49764218 0.87933739 0.44997930
0.00839617 0.59270417 0.52747781
0.19215216 0.69750780 0.49816136
0.04602870 0.60278738 0.62911483
0.98620007 0.16998503 0.05696482
0.22887497 0.67466978 0.12305794
0.15071680 0.93464516 0.04182153
position of ions in cartesian coordinates (Angst):
3.14846724 17.15750333 0.68374267
3.26704621 14.29086403 9.95804751
0.29157582 8.26860097 9.39667343
0.65625279 18.94870084 2.39480948
0.86451040 7.55617992 2.21993436
1.01937591 8.42100828 8.52220300
5.02533760 9.39816898 7.36389812
7.16538740 6.85285462 8.73237714
5.75463728 1.52820394 5.14383437
0.14627210 0.61312299 3.75158610
4.42714085 6.63754368 4.91732826
0.22774703 2.08378267 4.38237944
2.20930552 18.79608038 8.36615599
4.25920462 19.18740399 6.64057040
7.15849237 16.52865655 0.82543779
1.42902286 13.88930990 5.59725026
0.08701197 10.83660832 8.46384089
5.43068923 6.58840697 7.75072371
7.31668765 11.20944684 4.72329373
1.07969102 18.95064808 7.90843207
3.92270679 14.80607874 10.04832438
7.37003217 0.47611876 5.77790142
4.62162051 7.55462889 3.97676539
0.29133290 10.66121425 5.80655633
4.33269505 1.42798269 2.83747633
7.65090287 10.10597648 7.83207111
3.91448106 15.53523073 8.59618453
2.44791691 14.40503074 0.49925360
3.81348179 17.29049903 4.87654267
0.06434069 11.65440137 5.71641417
1.47248122 13.71516562 5.39870418
0.35272253 11.85266853 6.81788098
7.55734976 3.34243264 0.61734257
1.75389178 13.26609935 1.33361089
1.15495791 18.37802125 0.45323079
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1048 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1816671E+04 (-0.3945078E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2479.37815049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.15931156
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00523867
eigenvalues EBANDS = -253.61252240
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1816.67121112 eV
energy without entropy = 1816.66597246 energy(sigma->0) = 1816.66946490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7889297E+03 (-0.7586669E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2479.37815049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.15931156
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00266026
eigenvalues EBANDS = -1042.53434675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.74148785 eV
energy without entropy = 1027.74414810 energy(sigma->0) = 1027.74237460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.2033050E+03 (-0.1884458E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2479.37815049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.15931156
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01271968
eigenvalues EBANDS = -1245.85468006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 824.43653448 eV
energy without entropy = 824.42381480 energy(sigma->0) = 824.43229458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3290675E+02 (-0.3106394E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2479.37815049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.15931156
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.08945796
eigenvalues EBANDS = -1278.65925502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.52978187 eV
energy without entropy = 791.61923983 energy(sigma->0) = 791.55960119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2652289E+01 (-0.2578029E+01)
number of electron 136.0000008 magnetization 0.0930717
augmentation part -9.5661800 magnetization 0.0827858
Broyden mixing:
rms(total) = 0.12716E+03 rms(broyden)= 0.12716E+03
rms(prec ) = 0.12729E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2479.37815049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.15931156
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.08663279
eigenvalues EBANDS = -1281.31436947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.87749259 eV
energy without entropy = 788.96412538 energy(sigma->0) = 788.90637019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1623836E+02 (-0.2871930E+03)
number of electron 135.9999997 magnetization 0.1147803
augmentation part -9.0786700 magnetization -0.1885394
Broyden mixing:
rms(total) = 0.49401E+02 rms(broyden)= 0.49401E+02
rms(prec ) = 0.49755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2945.76848540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.98562439
PAW double counting = 2011498.01683225 -2010947.13198944
entropy T*S EENTRO = -0.00837622
eigenvalues EBANDS = -838.13058252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.63912857 eV
energy without entropy = 772.64750479 energy(sigma->0) = 772.64192064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1643385E+03 (-0.6549517E+02)
number of electron 135.9999999 magnetization 0.0967670
augmentation part -7.9897146 magnetization 0.2842249
Broyden mixing:
rms(total) = 0.19734E+02 rms(broyden)= 0.19734E+02
rms(prec ) = 0.19902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
0.7812 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2761.60852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.01461278
PAW double counting = 1115420.57148041 -1114870.48435012
entropy T*S EENTRO = 0.01296353
eigenvalues EBANDS = -853.14665080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.97765858 eV
energy without entropy = 936.96469505 energy(sigma->0) = 936.97333741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2964839E+01 (-0.2848840E+02)
number of electron 135.9999997 magnetization 0.1145443
augmentation part -8.1578556 magnetization 0.0553606
Broyden mixing:
rms(total) = 0.26587E+02 rms(broyden)= 0.26587E+02
rms(prec ) = 0.26650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
0.9413 0.5483 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2765.41753951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.26804687
PAW double counting = 1096580.55364390 -1096031.47557721
entropy T*S EENTRO = -0.01105053
eigenvalues EBANDS = -853.01596417
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.01281991 eV
energy without entropy = 934.02387044 energy(sigma->0) = 934.01650342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3738668E+02 (-0.2666607E+02)
number of electron 135.9999999 magnetization 0.1362827
augmentation part -8.2560594 magnetization -0.0280504
Broyden mixing:
rms(total) = 0.25475E+02 rms(broyden)= 0.25475E+02
rms(prec ) = 0.25870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
0.9407 0.6962 0.6962 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2825.51873563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.31960175
PAW double counting = 1372674.48524405 -1372126.92783797
entropy T*S EENTRO = -0.01486253
eigenvalues EBANDS = -831.72542336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 896.62613711 eV
energy without entropy = 896.64099964 energy(sigma->0) = 896.63109129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7170877E+01 (-0.8768200E+01)
number of electron 135.9999997 magnetization 0.1059857
augmentation part -8.3826411 magnetization 0.1389439
Broyden mixing:
rms(total) = 0.13709E+02 rms(broyden)= 0.13709E+02
rms(prec ) = 0.14243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
1.0933 1.0933 0.6881 0.6881 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2834.12003715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.49987355
PAW double counting = 1531629.05559631 -1531082.12818856
entropy T*S EENTRO = -0.03349912
eigenvalues EBANDS = -816.12433838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 903.79701386 eV
energy without entropy = 903.83051298 energy(sigma->0) = 903.80818023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6391523E+01 (-0.2468577E+02)
number of electron 135.9999991 magnetization 0.1041929
augmentation part -9.4336660 magnetization -0.1331050
Broyden mixing:
rms(total) = 0.93556E+01 rms(broyden)= 0.93550E+01
rms(prec ) = 0.97776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
1.1891 1.1891 0.8367 0.8367 0.5871 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2870.60134404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.12981580
PAW double counting = 1539268.96623598 -1538724.31879719
entropy T*S EENTRO = -0.02406755
eigenvalues EBANDS = -775.35102911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 910.18853659 eV
energy without entropy = 910.21260414 energy(sigma->0) = 910.19655911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3466842E+02 (-0.1620604E+02)
number of electron 135.9999993 magnetization 0.0966210
augmentation part -8.3850529 magnetization 0.0867939
Broyden mixing:
rms(total) = 0.25645E+02 rms(broyden)= 0.25645E+02
rms(prec ) = 0.25668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
1.3495 1.3495 0.7829 0.6733 0.6733 0.2781 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2833.73223534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.37212415
PAW double counting = 1548527.61105146 -1547982.93463772
entropy T*S EENTRO = -0.02899771
eigenvalues EBANDS = -775.33345867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.85695216 eV
energy without entropy = 944.88594987 energy(sigma->0) = 944.86661807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.9946002E+01 (-0.1121087E+02)
number of electron 135.9999996 magnetization 0.0929542
augmentation part -8.0789917 magnetization 0.1138819
Broyden mixing:
rms(total) = 0.25626E+02 rms(broyden)= 0.25625E+02
rms(prec ) = 0.25669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
1.4300 1.4300 0.7919 0.6480 0.6480 0.3318 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2827.78099473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98100926
PAW double counting = 1648435.39893941 -1647890.80431699
entropy T*S EENTRO = 0.00449788
eigenvalues EBANDS = -791.57352077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.91094983 eV
energy without entropy = 934.90645196 energy(sigma->0) = 934.90945054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5654423E+01 (-0.3168914E+01)
number of electron 135.9999995 magnetization 0.0763167
augmentation part -8.1170666 magnetization 0.2510222
Broyden mixing:
rms(total) = 0.19661E+02 rms(broyden)= 0.19661E+02
rms(prec ) = 0.19694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
1.6087 1.6087 0.7056 0.7056 0.6438 0.4793 0.4793 0.3249 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2849.15838450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.02472883
PAW double counting = 1728953.54708560 -1728409.19718163
entropy T*S EENTRO = -0.01095466
eigenvalues EBANDS = -765.23781760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.56537268 eV
energy without entropy = 940.57632733 energy(sigma->0) = 940.56902423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7311900E+01 (-0.1704529E+01)
number of electron 135.9999990 magnetization 0.0694175
augmentation part -9.4353318 magnetization 0.6426081
Broyden mixing:
rms(total) = 0.15996E+02 rms(broyden)= 0.15996E+02
rms(prec ) = 0.16130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.6640 1.6640 0.5244 0.5244 0.7059 0.7059 0.6318 0.3133 0.2427 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.47354615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.41957079
PAW double counting = 1855549.80183432 -1855005.99385507
entropy T*S EENTRO = -0.04639031
eigenvalues EBANDS = -750.26235377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.25347251 eV
energy without entropy = 933.29986283 energy(sigma->0) = 933.26893595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1320331E+01 (-0.1479064E+00)
number of electron 135.9999990 magnetization 0.0705665
augmentation part -9.4457257 magnetization 0.6611294
Broyden mixing:
rms(total) = 0.15075E+02 rms(broyden)= 0.15075E+02
rms(prec ) = 0.15212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.7066 1.7066 0.6775 0.6775 0.6518 0.5170 0.5170 0.2673 0.2577 0.2577
0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.09234850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.44087134
PAW double counting = 1872758.44683974 -1872214.63375727
entropy T*S EENTRO = -0.05093233
eigenvalues EBANDS = -749.30248085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.57380376 eV
energy without entropy = 934.62473608 energy(sigma->0) = 934.59078120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.1059594E+00 (-0.3493615E-01)
number of electron 135.9999990 magnetization 0.0355703
augmentation part -9.4434256 magnetization 0.4014652
Broyden mixing:
rms(total) = 0.14605E+02 rms(broyden)= 0.14605E+02
rms(prec ) = 0.14742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
1.6747 1.6747 0.6867 0.6734 0.6734 0.5210 0.5210 0.2934 0.2934 0.2287
0.2025 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2873.22744480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.41867240
PAW double counting = 1877806.86117167 -1877263.04902795
entropy T*S EENTRO = -0.05872444
eigenvalues EBANDS = -748.07489324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.67976315 eV
energy without entropy = 934.73848759 energy(sigma->0) = 934.69933796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1679688E+01 (-0.1234437E+00)
number of electron 135.9999990 magnetization 0.0010716
augmentation part -9.4377354 magnetization 0.1443006
Broyden mixing:
rms(total) = 0.13760E+02 rms(broyden)= 0.13760E+02
rms(prec ) = 0.13909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
1.6707 1.6707 0.7784 0.6433 0.6433 0.4772 0.4772 0.5058 0.5058 0.2936
0.2936 0.2159 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2876.92641535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.25405148
PAW double counting = 1900287.68300572 -1899743.92568391
entropy T*S EENTRO = -0.04464076
eigenvalues EBANDS = -746.17949355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.00007497 eV
energy without entropy = 933.04471573 energy(sigma->0) = 933.01495522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1124215E+01 (-0.1399343E+00)
number of electron 135.9999990 magnetization 0.0806989
augmentation part -9.4597059 magnetization 1.1040773
Broyden mixing:
rms(total) = 0.11867E+02 rms(broyden)= 0.11867E+02
rms(prec ) = 0.12038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
1.7894 1.5478 0.6375 0.7906 0.6046 0.6046 0.5972 0.5972 0.4216 0.4216
0.3551 0.3551 0.2550 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2876.72724954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.08240641
PAW double counting = 1930064.04853319 -1929520.33979977
entropy T*S EENTRO = -0.06993334
eigenvalues EBANDS = -747.60063856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.87585987 eV
energy without entropy = 931.94579321 energy(sigma->0) = 931.89917098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9805735E+00 (-0.6097392E+00)
number of electron 135.9999990 magnetization 0.0003563
augmentation part -9.4856433 magnetization 0.3590187
Broyden mixing:
rms(total) = 0.11657E+02 rms(broyden)= 0.11657E+02
rms(prec ) = 0.11849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
1.6884 1.6884 0.5301 0.5301 0.7682 0.5660 0.5660 0.5937 0.5937 0.3837
0.3837 0.3680 0.3680 0.2633 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2874.99130706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.06390683
PAW double counting = 1939581.52274453 -1939037.80259980
entropy T*S EENTRO = -0.06473489
eigenvalues EBANDS = -750.35226384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.89528640 eV
energy without entropy = 930.96002129 energy(sigma->0) = 930.91686470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9598487E+00 (-0.2312139E+00)
number of electron 135.9999990 magnetization -0.3235391
augmentation part -9.5061719 magnetization 0.8861764
Broyden mixing:
rms(total) = 0.10575E+02 rms(broyden)= 0.10575E+02
rms(prec ) = 0.10805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.8348 1.5090 0.8456 0.8456 0.7774 0.6265 0.6265 0.6027 0.6027 0.3933
0.3933 0.3689 0.3689 0.2659 0.2035 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2873.66971678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.97467543
PAW double counting = 1934172.68261828 -1933628.90385841
entropy T*S EENTRO = -0.05177075
eigenvalues EBANDS = -752.79451353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.93543768 eV
energy without entropy = 929.98720842 energy(sigma->0) = 929.95269459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2686992E+01 (-0.8255541E+00)
number of electron 135.9999990 magnetization 0.1562540
augmentation part -9.5189081 magnetization 3.1178104
Broyden mixing:
rms(total) = 0.10907E+02 rms(broyden)= 0.10907E+02
rms(prec ) = 0.11111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.3315 0.9685 1.3927 0.8060 0.8060 0.5147 0.5147 0.6033 0.6033 0.5686
0.3641 0.3641 0.3590 0.3590 0.3053 0.2494 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2869.16262157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.64112792
PAW double counting = 1909524.18712060 -1908980.39268269
entropy T*S EENTRO = -0.03811494
eigenvalues EBANDS = -755.97749844
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.62242935 eV
energy without entropy = 932.66054429 energy(sigma->0) = 932.63513433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4404318E+01 (-0.6110736E+00)
number of electron 135.9999990 magnetization 0.2930921
augmentation part -9.4693624 magnetization 1.0803317
Broyden mixing:
rms(total) = 0.11209E+02 rms(broyden)= 0.11209E+02
rms(prec ) = 0.11411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
2.3417 1.4019 0.8439 0.7548 0.7548 0.5041 0.5041 0.6018 0.6018 0.5643
0.3622 0.3622 0.3593 0.3593 0.3072 0.2495 0.2041 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2875.95403417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.79754887
PAW double counting = 1950921.92615354 -1950378.30884760
entropy T*S EENTRO = 0.01168923
eigenvalues EBANDS = -752.30665492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.21811150 eV
energy without entropy = 928.20642227 energy(sigma->0) = 928.21421509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5770032E+00 (-0.1071029E+00)
number of electron 135.9999990 magnetization 0.1795117
augmentation part -9.4581168 magnetization 0.4009153
Broyden mixing:
rms(total) = 0.12608E+02 rms(broyden)= 0.12608E+02
rms(prec ) = 0.12780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.3088 1.3875 0.6753 0.6753 0.7872 0.7872 0.4986 0.4986 0.6095 0.6095
0.5956 0.3538 0.3538 0.3502 0.3502 0.3167 0.2465 0.2034 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2877.75055441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.79787805
PAW double counting = 1960140.04016698 -1959596.43284027
entropy T*S EENTRO = 0.00248961
eigenvalues EBANDS = -751.06762987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.64110829 eV
energy without entropy = 927.63861868 energy(sigma->0) = 927.64027842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2083376E+01 (-0.7429390E-01)
number of electron 135.9999990 magnetization -0.7461720
augmentation part -9.4645686 magnetization -0.5260851
Broyden mixing:
rms(total) = 0.13091E+02 rms(broyden)= 0.13091E+02
rms(prec ) = 0.13254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
2.3605 1.4498 1.4498 1.2097 0.9229 0.9229 0.5425 0.5425 0.5303 0.5303
0.5565 0.5565 0.3750 0.3750 0.4265 0.3138 0.3138 0.2216 0.2095 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2875.57624856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.04311822
PAW double counting = 1905462.32628640 -1904918.62960162
entropy T*S EENTRO = -0.01226960
eigenvalues EBANDS = -750.98791868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.72448402 eV
energy without entropy = 929.73675362 energy(sigma->0) = 929.72857388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8309931E+01 (-0.2895419E+01)
number of electron 135.9999990 magnetization -0.8944804
augmentation part -9.4788073 magnetization 1.5289976
Broyden mixing:
rms(total) = 0.17028E+02 rms(broyden)= 0.17028E+02
rms(prec ) = 0.17148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.3310 1.6681 1.6681 1.2181 0.9990 0.9990 0.5737 0.5737 0.5392 0.5392
0.4842 0.4374 0.4374 0.3885 0.3885 0.2945 0.2945 0.2778 0.2474 0.2037
0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2865.95703208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.30385557
PAW double counting = 1765763.40446663 -1765219.58171443
entropy T*S EENTRO = -0.01222469
eigenvalues EBANDS = -753.16257963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.03441452 eV
energy without entropy = 938.04663922 energy(sigma->0) = 938.03848942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2359854E+01 (-0.3228993E+00)
number of electron 135.9999990 magnetization -0.5954684
augmentation part -9.4764646 magnetization 1.8118927
Broyden mixing:
rms(total) = 0.19740E+02 rms(broyden)= 0.19739E+02
rms(prec ) = 0.19842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.2791 1.6022 1.6022 1.2143 1.0006 1.0006 0.5664 0.5664 0.5585 0.5585
0.4664 0.4664 0.4675 0.3737 0.3737 0.3043 0.3043 0.2895 0.2395 0.2034
0.1475 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2864.65938998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.53604910
PAW double counting = 1737050.60825254 -1736506.74791770
entropy T*S EENTRO = -0.00253521
eigenvalues EBANDS = -752.91544646
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.39426838 eV
energy without entropy = 940.39680360 energy(sigma->0) = 940.39511345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3042228E+01 (-0.4004330E+00)
number of electron 135.9999990 magnetization -0.4895118
augmentation part -9.4625670 magnetization 1.4134977
Broyden mixing:
rms(total) = 0.19129E+02 rms(broyden)= 0.19129E+02
rms(prec ) = 0.19230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.2781 1.6163 1.6163 1.2136 1.0004 1.0004 0.5658 0.5658 0.5569 0.5569
0.4679 0.4679 0.4680 0.3745 0.3745 0.3059 0.3059 0.2880 0.2386 0.2034
0.1477 0.0751 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2866.65868213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.77203320
PAW double counting = 1773831.78108524 -1773287.92164619
entropy T*S EENTRO = -0.02578575
eigenvalues EBANDS = -752.69825148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.35204079 eV
energy without entropy = 937.37782655 energy(sigma->0) = 937.36063605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6261308E+00 (-0.6732820E-01)
number of electron 135.9999990 magnetization -0.9990760
augmentation part -9.4636500 magnetization 0.7017490
Broyden mixing:
rms(total) = 0.19108E+02 rms(broyden)= 0.19108E+02
rms(prec ) = 0.19209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.1190 1.6721 1.6721 1.2962 0.9875 0.9875 0.4860 0.5778 0.5778 0.6016
0.6016 0.4363 0.4363 0.3878 0.3878 0.3244 0.3244 0.4028 0.3416 0.3416
0.2889 0.2304 0.2038 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2866.65301002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.95560648
PAW double counting = 1784507.83024377 -1783963.97828974
entropy T*S EENTRO = -0.01506224
eigenvalues EBANDS = -753.14971961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.72590998 eV
energy without entropy = 936.74097222 energy(sigma->0) = 936.73093073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.6278288E+01 (-0.1169990E+01)
number of electron 135.9999990 magnetization -1.0081376
augmentation part -9.5023717 magnetization 1.7587256
Broyden mixing:
rms(total) = 0.19681E+02 rms(broyden)= 0.19681E+02
rms(prec ) = 0.19781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.0941 1.6134 1.6134 1.2928 0.9845 0.9845 0.6832 0.5675 0.5675 0.5958
0.5958 0.4706 0.4706 0.3540 0.3540 0.3766 0.3766 0.4027 0.3324 0.3324
0.2790 0.2308 0.2035 0.1490 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2860.91435517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.71055350
PAW double counting = 1738750.39090833 -1738206.39152114
entropy T*S EENTRO = -0.01272888
eigenvalues EBANDS = -755.00490635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.00419758 eV
energy without entropy = 943.01692646 energy(sigma->0) = 943.00844054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1109424E+00 (-0.8733734E-01)
number of electron 135.9999990 magnetization -0.6851712
augmentation part -9.4994521 magnetization 2.0857868
Broyden mixing:
rms(total) = 0.20219E+02 rms(broyden)= 0.20219E+02
rms(prec ) = 0.20317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
2.1212 1.5217 1.5217 1.2735 0.9389 0.9389 0.6133 0.5932 0.5932 0.5524
0.5524 0.5160 0.5160 0.3348 0.3348 0.3709 0.3709 0.4044 0.3199 0.3199
0.1558 0.2796 0.2305 0.2045 0.1501 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2861.05375831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.66939652
PAW double counting = 1736694.33010322 -1736150.33122982
entropy T*S EENTRO = -0.01191850
eigenvalues EBANDS = -755.01789914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.89325522 eV
energy without entropy = 942.90517372 energy(sigma->0) = 942.89722806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3195395E+01 (-0.3272125E+00)
number of electron 135.9999990 magnetization -0.6415750
augmentation part -9.4826040 magnetization 1.8139847
Broyden mixing:
rms(total) = 0.19525E+02 rms(broyden)= 0.19525E+02
rms(prec ) = 0.19626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
2.1596 1.4344 1.4344 1.2208 0.9515 0.9515 0.6758 0.5873 0.5873 0.5430
0.5430 0.5252 0.5252 0.2828 0.2828 0.3704 0.3704 0.3040 0.3040 0.4059
0.3187 0.3187 0.2856 0.2295 0.2051 0.1521 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2863.64393818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.53103480
PAW double counting = 1764930.30943520 -1764386.33845355
entropy T*S EENTRO = -0.01110810
eigenvalues EBANDS = -753.73439440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.69786048 eV
energy without entropy = 939.70896857 energy(sigma->0) = 939.70156318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2878162E+01 (-0.2871887E+00)
number of electron 135.9999990 magnetization -0.5735710
augmentation part -9.4951388 magnetization 1.8992304
Broyden mixing:
rms(total) = 0.17838E+02 rms(broyden)= 0.17838E+02
rms(prec ) = 0.17953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.1989 1.2984 1.2984 1.0271 1.0271 1.2127 0.6618 0.6981 0.6981 0.6196
0.6196 0.6290 0.6290 0.4687 0.4687 0.3838 0.3838 0.3641 0.3641 0.3706
0.3306 0.3306 0.2960 0.2960 0.2282 0.2056 0.1429 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2864.57965588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.49410652
PAW double counting = 1832360.95891931 -1831817.05673576
entropy T*S EENTRO = -0.03700016
eigenvalues EBANDS = -755.61907698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.81969831 eV
energy without entropy = 936.85669846 energy(sigma->0) = 936.83203169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1906885E+01 (-0.3554425E+00)
number of electron 135.9999990 magnetization -0.5632423
augmentation part -9.4949947 magnetization 1.1206881
Broyden mixing:
rms(total) = 0.15890E+02 rms(broyden)= 0.15890E+02
rms(prec ) = 0.16012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
2.1790 1.3278 1.3278 1.0278 1.0278 1.2213 0.6521 0.7148 0.7148 0.6216
0.6216 0.6257 0.6257 0.4716 0.4716 0.3822 0.3822 0.3645 0.3645 0.3770
0.3273 0.3273 0.2943 0.2943 0.2281 0.2056 0.0636 0.1449 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2866.97163999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.92902760
PAW double counting = 1940521.70916670 -1939977.88256374
entropy T*S EENTRO = -0.01973619
eigenvalues EBANDS = -755.64074046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.91281301 eV
energy without entropy = 934.93254920 energy(sigma->0) = 934.91939174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1204774E+00 (-0.3186096E-01)
number of electron 135.9999990 magnetization -0.6266551
augmentation part -9.4939910 magnetization 0.9711694
Broyden mixing:
rms(total) = 0.15878E+02 rms(broyden)= 0.15878E+02
rms(prec ) = 0.16000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
2.1744 1.3570 1.3570 1.0887 1.0887 1.2362 0.6069 0.7243 0.7243 0.6119
0.6119 0.6142 0.6142 0.4841 0.4841 0.3821 0.3821 0.3653 0.3653 0.3720
0.3402 0.3402 0.2628 0.2628 0.2619 0.2302 0.2049 0.0697 0.1437 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2866.73182418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.98183373
PAW double counting = 1944071.81870102 -1943527.98402500
entropy T*S EENTRO = -0.02183770
eigenvalues EBANDS = -755.71324429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.03329042 eV
energy without entropy = 935.05512812 energy(sigma->0) = 935.04056965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2958456E+00 (-0.9386516E-02)
number of electron 135.9999990 magnetization -0.1999151
augmentation part -9.4938629 magnetization 1.3933160
Broyden mixing:
rms(total) = 0.15874E+02 rms(broyden)= 0.15874E+02
rms(prec ) = 0.15996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
2.2156 1.3885 1.3885 1.1243 1.2299 0.7513 0.7513 0.7529 0.7529 0.6202
0.6202 0.5467 0.5467 0.5023 0.5023 0.3928 0.3928 0.3652 0.3652 0.3910
0.3910 0.3792 0.3187 0.3187 0.2972 0.2530 0.2530 0.2287 0.2053 0.1434
0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2867.24643563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.98789912
PAW double counting = 1935004.91707970 -1934461.08644227
entropy T*S EENTRO = -0.02577356
eigenvalues EBANDS = -755.48043857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.73744486 eV
energy without entropy = 934.76321841 energy(sigma->0) = 934.74603604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1056910E+01 (-0.1754164E+00)
number of electron 135.9999990 magnetization -0.3317928
augmentation part -9.4779080 magnetization 0.0801304
Broyden mixing:
rms(total) = 0.14671E+02 rms(broyden)= 0.14671E+02
rms(prec ) = 0.14803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
2.0826 1.3792 1.4126 1.4126 1.2381 0.8722 0.8722 0.6576 0.6576 0.6063
0.6063 0.5319 0.5319 0.4986 0.4986 0.4017 0.4017 0.3071 0.3071 0.3956
0.3956 0.3602 0.3602 0.4113 0.3839 0.3218 0.3218 0.2965 0.2286 0.2053
0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2868.34404427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.25435410
PAW double counting = 1999794.47391078 -1999250.62336415
entropy T*S EENTRO = -0.04289565
eigenvalues EBANDS = -753.06225202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.79435488 eV
energy without entropy = 935.83725053 energy(sigma->0) = 935.80865343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8024127E+01 (-0.2194666E+00)
number of electron 135.9999990 magnetization -0.0799702
augmentation part -9.4844944 magnetization 0.7478946
Broyden mixing:
rms(total) = 0.13668E+02 rms(broyden)= 0.13668E+02
rms(prec ) = 0.13797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.6297 1.4722 1.4722 1.6045 1.6045 1.1430 1.1430 0.5490 0.5490 0.3229
0.3229 0.5612 0.5612 0.5913 0.5913 0.4149 0.4149 0.5287 0.5287 0.4592
0.4592 0.3622 0.3622 0.4020 0.4020 0.3725 0.3164 0.3164 0.2954 0.2287
0.2053 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2857.92567376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.84625006
PAW double counting = 2005036.74172769 -2004492.74634536
entropy T*S EENTRO = -0.02828912
eigenvalues EBANDS = -756.02404152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.81848218 eV
energy without entropy = 943.84677130 energy(sigma->0) = 943.82791189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1496980E+01 (-0.1707473E+01)
number of electron 135.9999996 magnetization 0.2766713
augmentation part -8.2492009 magnetization 1.6732021
Broyden mixing:
rms(total) = 0.13266E+02 rms(broyden)= 0.13266E+02
rms(prec ) = 0.13295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.7139 1.6250 1.6250 1.3730 1.3730 1.2407 1.2407 0.5130 0.5130 0.5751
0.5751 0.6000 0.6000 0.3263 0.3263 0.4163 0.4163 0.4698 0.4698 0.5049
0.5049 0.3616 0.3616 0.4354 0.3491 0.3491 0.3108 0.3108 0.2882 0.2882
0.2287 0.2053 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2844.80186172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.35292322
PAW double counting = 2051142.36738098 -2050598.11270171
entropy T*S EENTRO = 0.00081277
eigenvalues EBANDS = -769.43259941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.31546199 eV
energy without entropy = 945.31464922 energy(sigma->0) = 945.31519107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1607885E+01 (-0.8598162E+00)
number of electron 135.9999995 magnetization 0.4116011
augmentation part -8.2700428 magnetization 0.2407876
Broyden mixing:
rms(total) = 0.12536E+02 rms(broyden)= 0.12536E+02
rms(prec ) = 0.12565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
1.7766 1.5694 1.5694 1.4169 1.4169 1.2657 1.2657 0.4834 0.4834 0.5753
0.5753 0.3287 0.3287 0.5811 0.5811 0.4160 0.4160 0.5301 0.5301 0.4688
0.4688 0.4480 0.3549 0.3549 0.3480 0.3480 0.3652 0.3652 0.3152 0.3152
0.2951 0.2287 0.2053 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2852.48531640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.70363281
PAW double counting = 2073307.83632358 -2072763.59884684
entropy T*S EENTRO = -0.01311965
eigenvalues EBANDS = -759.75941522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.92334695 eV
energy without entropy = 946.93646660 energy(sigma->0) = 946.92772017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2414511E+00 (-0.1548514E+00)
number of electron 135.9999989 magnetization 0.2984616
augmentation part -9.3654978 magnetization -0.5545783
Broyden mixing:
rms(total) = 0.11154E+02 rms(broyden)= 0.11154E+02
rms(prec ) = 0.11265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.7349 1.5838 1.5838 1.3814 1.3814 1.2627 1.2627 0.4929 0.4929 0.5831
0.5831 0.5679 0.5679 0.3278 0.3278 0.4151 0.4151 0.4736 0.4736 0.5015
0.5015 0.4840 0.3572 0.3572 0.3504 0.3504 0.3811 0.3811 0.3180 0.3180
0.1537 0.2958 0.2287 0.2053 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2855.08629979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.64546218
PAW double counting = 2066342.21811940 -2065797.97573701
entropy T*S EENTRO = -0.01061573
eigenvalues EBANDS = -757.46546313
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.68189586 eV
energy without entropy = 946.69251159 energy(sigma->0) = 946.68543444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2027929E+00 (-0.2832013E-01)
number of electron 135.9999989 magnetization 0.3528578
augmentation part -9.4243229 magnetization -0.6060790
Broyden mixing:
rms(total) = 0.11238E+02 rms(broyden)= 0.11238E+02
rms(prec ) = 0.11365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
1.7478 1.5911 1.5911 1.3703 1.3703 1.2621 1.2621 0.4957 0.4957 0.5804
0.5804 0.3285 0.3285 0.5684 0.5684 0.4139 0.4139 0.4827 0.4827 0.5549
0.2645 0.2645 0.4427 0.4427 0.3635 0.3635 0.3538 0.3538 0.3891 0.3891
0.3215 0.3215 0.2963 0.2287 0.2053 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2855.60569399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.63730282
PAW double counting = 2066232.12246738 -2065687.89825796
entropy T*S EENTRO = 0.01040000
eigenvalues EBANDS = -757.15986390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.47910301 eV
energy without entropy = 946.46870301 energy(sigma->0) = 946.47563634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5610184E-01 (-0.3316246E-01)
number of electron 135.9999989 magnetization 0.5342413
augmentation part -9.3574615 magnetization 0.0242657
Broyden mixing:
rms(total) = 0.11463E+02 rms(broyden)= 0.11463E+02
rms(prec ) = 0.11570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
1.8074 1.5679 1.5679 1.4097 1.4097 1.2872 1.2872 0.4727 0.4727 0.3296
0.3296 0.5842 0.5842 0.5556 0.5556 0.4490 0.4490 0.4745 0.4745 0.5557
0.3417 0.3417 0.3781 0.3781 0.3798 0.3798 0.3983 0.3983 0.3910 0.3910
0.3249 0.3249 0.2963 0.2287 0.2053 0.1959 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.89194956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.75089055
PAW double counting = 2058835.12758106 -2058290.88273667
entropy T*S EENTRO = -0.00877279
eigenvalues EBANDS = -757.81758463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.42300117 eV
energy without entropy = 946.43177396 energy(sigma->0) = 946.42592543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6454075E+00 (-0.4224161E-01)
number of electron 135.9999990 magnetization 0.5207000
augmentation part -9.2025312 magnetization -0.5713451
Broyden mixing:
rms(total) = 0.11120E+02 rms(broyden)= 0.11120E+02
rms(prec ) = 0.11192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
1.8030 1.5646 1.5646 1.3993 1.3993 1.3015 1.3015 0.4785 0.4785 0.5280
0.5280 0.5550 0.5550 0.5740 0.5740 0.3294 0.3294 0.4223 0.4223 0.5372
0.4111 0.4111 0.3701 0.3701 0.3124 0.3124 0.3939 0.3939 0.3929 0.3929
0.3261 0.3261 0.2962 0.2287 0.2053 0.1754 0.1376 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.71393582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.66226256
PAW double counting = 2053986.12917210 -2053441.84112083
entropy T*S EENTRO = -0.07012882
eigenvalues EBANDS = -758.42066972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.06840866 eV
energy without entropy = 947.13853748 energy(sigma->0) = 947.09178494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2858122E-01 (-0.2017376E-01)
number of electron 135.9999991 magnetization 0.5056275
augmentation part -9.0822122 magnetization -0.4297781
Broyden mixing:
rms(total) = 0.10591E+02 rms(broyden)= 0.10591E+02
rms(prec ) = 0.10642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5600
1.8031 1.5648 1.5648 1.3985 1.3985 1.3017 1.3017 0.4790 0.4790 0.5301
0.5301 0.5530 0.5530 0.5729 0.5729 0.3293 0.3293 0.4222 0.4222 0.5365
0.4131 0.4131 0.3697 0.3697 0.3933 0.3933 0.3930 0.3930 0.3065 0.3065
0.3263 0.3263 0.2962 0.2287 0.2053 0.1811 0.0782 0.0782 0.1434 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.58587974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.76512828
PAW double counting = 2050976.02827924 -2050431.73040414
entropy T*S EENTRO = -0.09528040
eigenvalues EBANDS = -758.40195108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.09698989 eV
energy without entropy = 947.19227029 energy(sigma->0) = 947.12875002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1589344E+00 (-0.9944871E-02)
number of electron 135.9999990 magnetization 0.4860739
augmentation part -9.1868542 magnetization -0.4982360
Broyden mixing:
rms(total) = 0.10631E+02 rms(broyden)= 0.10631E+02
rms(prec ) = 0.10703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
1.8092 1.5654 1.5654 1.4071 1.4071 1.2997 1.2997 0.4769 0.4769 0.5756
0.5756 0.5534 0.5534 0.5176 0.5176 0.3295 0.3295 0.5441 0.4278 0.4278
0.4129 0.4129 0.3915 0.3915 0.3874 0.3874 0.3693 0.3693 0.3267 0.3267
0.2962 0.3005 0.3005 0.2287 0.2053 0.1712 0.1712 0.1504 0.1504 0.1434
0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.83179060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.78430774
PAW double counting = 2050039.63070496 -2049495.33768805
entropy T*S EENTRO = -0.07260578
eigenvalues EBANDS = -758.31361159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.93805550 eV
energy without entropy = 947.01066128 energy(sigma->0) = 946.96225743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3327236E+00 (-0.1899598E-01)
number of electron 135.9999989 magnetization 0.4929393
augmentation part -9.3384808 magnetization -0.5746557
Broyden mixing:
rms(total) = 0.10756E+02 rms(broyden)= 0.10756E+02
rms(prec ) = 0.10865E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.8115 1.5760 1.5760 1.3740 1.3740 1.3028 1.3028 0.4876 0.4876 0.5643
0.5643 0.5664 0.5664 0.5236 0.5236 0.3299 0.3299 0.3660 0.3660 0.4143
0.4143 0.5313 0.4126 0.4126 0.3668 0.3668 0.3973 0.3973 0.3967 0.3967
0.3281 0.3281 0.2960 0.2854 0.2854 0.2287 0.2053 0.1740 0.1740 0.1434
0.1434 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.25507560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.82241985
PAW double counting = 2049894.99764675 -2049350.71222749
entropy T*S EENTRO = -0.02307028
eigenvalues EBANDS = -758.22687595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.60533189 eV
energy without entropy = 946.62840217 energy(sigma->0) = 946.61302198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1203192E+01 (-0.6721314E-01)
number of electron 135.9999990 magnetization 0.4995551
augmentation part -9.5009570 magnetization -0.7543325
Broyden mixing:
rms(total) = 0.10810E+02 rms(broyden)= 0.10810E+02
rms(prec ) = 0.10970E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5460
1.8067 1.5756 1.5756 1.3763 1.3763 1.3122 1.3122 0.4709 0.4709 0.5469
0.5469 0.5697 0.5697 0.5253 0.5253 0.3302 0.3302 0.3996 0.3996 0.4130
0.4130 0.5330 0.4091 0.4091 0.3667 0.3667 0.3909 0.3909 0.3963 0.3963
0.3295 0.3295 0.2959 0.2754 0.2754 0.2287 0.2053 0.2299 0.2142 0.1834
0.1434 0.1434 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2855.36401091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.98366999
PAW double counting = 2053669.57594292 -2053125.30796031
entropy T*S EENTRO = 0.02953890
eigenvalues EBANDS = -758.19505548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.40213942 eV
energy without entropy = 945.37260052 energy(sigma->0) = 945.39229312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5644851E-01 (-0.1131073E-02)
number of electron 135.9999990 magnetization 0.6980095
augmentation part -9.5037030 magnetization -0.5697679
Broyden mixing:
rms(total) = 0.10675E+02 rms(broyden)= 0.10675E+02
rms(prec ) = 0.10838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
1.8230 1.5704 1.5704 1.3959 1.3959 1.2754 1.2754 0.4874 0.4874 0.5708
0.5708 0.5424 0.5424 0.5676 0.5676 0.5688 0.3300 0.3300 0.3495 0.3495
0.4183 0.4183 0.4349 0.4349 0.3246 0.3246 0.1792 0.1792 0.3648 0.3648
0.3904 0.3904 0.3590 0.3590 0.3329 0.3329 0.2958 0.2761 0.2761 0.2287
0.2053 0.1434 0.1434 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2855.41413478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.97297383
PAW double counting = 2054597.13848114 -2054052.87187778
entropy T*S EENTRO = 0.02777567
eigenvalues EBANDS = -758.20893380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.34569091 eV
energy without entropy = 945.31791525 energy(sigma->0) = 945.33643236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2628691E+00 (-0.3587099E-01)
number of electron 135.9999990 magnetization 1.3915935
augmentation part -9.5123739 magnetization 0.0360216
Broyden mixing:
rms(total) = 0.10292E+02 rms(broyden)= 0.10292E+02
rms(prec ) = 0.10465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4813
1.7597 1.3152 1.1187 1.1187 0.7786 0.8181 0.8181 0.5934 0.5934 0.5245
0.5245 0.7055 0.7055 0.3180 0.2486 0.2486 0.5363 0.5363 0.1711 0.1711
0.2358 0.2358 0.3580 0.3580 0.4276 0.4045 0.4045 0.3708 0.3708 0.0496
0.3503 0.3503 0.3009 0.3009 0.2907 0.1657 0.1657 0.1680 0.1680 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2857.25275272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11715883
PAW double counting = 2103297.82278028 -2102753.58257736
entropy T*S EENTRO = -0.00467278
eigenvalues EBANDS = -757.43015108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.08282182 eV
energy without entropy = 945.08749460 energy(sigma->0) = 945.08437941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5443096E+01 (-0.1838233E+01)
number of electron 135.9999997 magnetization 1.2859899
augmentation part -8.1901914 magnetization 1.0558392
Broyden mixing:
rms(total) = 0.76528E+01 rms(broyden)= 0.76521E+01
rms(prec ) = 0.77083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4760
1.7745 1.0710 1.0710 1.1170 1.1170 0.8192 0.8192 0.6633 0.6633 0.7012
0.7012 0.3322 0.5770 0.5770 0.4163 0.4163 0.3341 0.3341 0.2013 0.2013
0.1719 0.1719 0.4060 0.4060 0.4249 0.3677 0.3677 0.2943 0.2943 0.1367
0.1367 0.3142 0.3142 0.3556 0.3556 0.3135 0.0827 0.1522 0.1522 0.1955
0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2830.74316601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.82309219
PAW double counting = 2090435.19040601 -2089890.44672935
entropy T*S EENTRO = -0.01902575
eigenvalues EBANDS = -784.27982933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.52591769 eV
energy without entropy = 950.54494343 energy(sigma->0) = 950.53225960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7607279E+00 (-0.6792929E+00)
number of electron 135.9999997 magnetization 1.3535120
augmentation part -8.1689432 magnetization 0.8890897
Broyden mixing:
rms(total) = 0.60803E+01 rms(broyden)= 0.60802E+01
rms(prec ) = 0.61459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4692
1.8192 1.2074 1.0926 1.0926 0.8511 0.8273 0.8273 0.6402 0.6402 0.7079
0.7079 0.4290 0.4290 0.5640 0.5640 0.2719 0.2719 0.4027 0.4027 0.1953
0.1953 0.1725 0.1725 0.4310 0.4310 0.1517 0.1517 0.4236 0.3451 0.3451
0.0654 0.2314 0.2314 0.3146 0.3146 0.3635 0.3267 0.3267 0.1483 0.1483
0.2370 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2834.70869161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.96793171
PAW double counting = 2084041.30297639 -2083496.66395618
entropy T*S EENTRO = -0.02141463
eigenvalues EBANDS = -779.82314683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.76518974 eV
energy without entropy = 949.78660436 energy(sigma->0) = 949.77232795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5280622E-01 (-0.7496288E-01)
number of electron 135.9999997 magnetization 1.3255319
augmentation part -8.1721972 magnetization 1.0074875
Broyden mixing:
rms(total) = 0.63984E+01 rms(broyden)= 0.63984E+01
rms(prec ) = 0.64635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4696
1.8612 1.0901 1.0901 1.1307 1.1307 0.7796 0.7796 0.4727 0.6400 0.6400
0.7058 0.7058 0.4770 0.4770 0.5545 0.5545 0.1768 0.1662 0.1687 0.1687
0.1995 0.1995 0.3141 0.3141 0.3513 0.3513 0.4197 0.4197 0.4268 0.3425
0.3425 0.3201 0.3201 0.3674 0.3270 0.3270 0.1213 0.1213 0.2416 0.2416
0.0846 0.1358 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2833.85471911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.60073083
PAW double counting = 2096320.87200277 -2095776.19917125
entropy T*S EENTRO = -0.02564755
eigenvalues EBANDS = -781.12670481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.71238352 eV
energy without entropy = 949.73803107 energy(sigma->0) = 949.72093270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3004535E-01 (-0.1229193E-01)
number of electron 135.9999997 magnetization 1.4522903
augmentation part -8.1760628 magnetization 1.0853405
Broyden mixing:
rms(total) = 0.62940E+01 rms(broyden)= 0.62940E+01
rms(prec ) = 0.63584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
1.8451 1.4872 1.4872 1.0772 1.0772 0.7863 0.7863 0.8071 0.8071 0.6842
0.6842 0.4970 0.4970 0.3616 0.4024 0.4024 0.5288 0.5288 0.1951 0.1951
0.1725 0.1725 0.4179 0.4179 0.4443 0.4443 0.1300 0.1300 0.3427 0.3427
0.3913 0.3612 0.3612 0.3349 0.3349 0.2535 0.2535 0.0611 0.3125 0.2449
0.2449 0.1540 0.1540 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2834.66556778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.86173207
PAW double counting = 2090838.14794902 -2090293.50090955
entropy T*S EENTRO = -0.02524098
eigenvalues EBANDS = -779.99942407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.74242886 eV
energy without entropy = 949.76766984 energy(sigma->0) = 949.75084252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2356198E+01 (-0.1001448E+01)
number of electron 135.9999997 magnetization 1.0801230
augmentation part -8.1864883 magnetization 0.1675127
Broyden mixing:
rms(total) = 0.65568E+01 rms(broyden)= 0.65567E+01
rms(prec ) = 0.66167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
1.3002 1.3002 0.8183 0.8183 0.7801 0.7801 0.7438 0.7438 0.7579 0.7579
0.3160 0.3810 0.3810 0.4808 0.4808 0.1744 0.1744 0.1400 0.1400 0.4492
0.4492 0.4705 0.4705 0.0240 0.2063 0.2063 0.2704 0.2704 0.4512 0.4043
0.4043 0.0922 0.0922 0.3720 0.1514 0.2637 0.2637 0.2680 0.2680 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2835.97750211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.97140706
PAW double counting = 2064186.09329445 -2063641.52695596
entropy T*S EENTRO = -0.00832772
eigenvalues EBANDS = -777.15782939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.09862650 eV
energy without entropy = 952.10695422 energy(sigma->0) = 952.10140241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.6202582E+01 (-0.9452563E+00)
number of electron 135.9999997 magnetization 1.0874137
augmentation part -8.1475107 magnetization 1.6949681
Broyden mixing:
rms(total) = 0.74530E+01 rms(broyden)= 0.74530E+01
rms(prec ) = 0.75145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
1.2770 1.2770 0.8427 0.8427 0.8283 0.8283 0.8823 0.8823 0.6903 0.6903
0.3257 0.3779 0.3779 0.4868 0.4868 0.1728 0.1728 0.1598 0.1598 0.4503
0.4503 0.5261 0.4486 0.4486 0.2335 0.2335 0.4141 0.4141 0.0253 0.2621
0.2621 0.3675 0.3201 0.2825 0.2825 0.2580 0.2580 0.2304 0.0876 0.0876
0.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2827.19224749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.06380237
PAW double counting = 2021162.00103300 -2020617.24436340
entropy T*S EENTRO = -0.00087986
eigenvalues EBANDS = -790.25105003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.89604416 eV
energy without entropy = 945.89692402 energy(sigma->0) = 945.89633745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1224042E+01 (-0.1403396E+00)
number of electron 135.9999997 magnetization 1.5057841
augmentation part -8.1323056 magnetization 2.2676477
Broyden mixing:
rms(total) = 0.78510E+01 rms(broyden)= 0.78510E+01
rms(prec ) = 0.79129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4586
1.3410 1.3410 0.8272 0.8272 0.9271 0.9271 0.8918 0.8918 0.8031 0.8031
0.3597 0.3828 0.3828 0.4913 0.4913 0.4659 0.4659 0.4333 0.4333 0.1739
0.1739 0.1528 0.1528 0.4574 0.4574 0.2324 0.2324 0.0253 0.4075 0.4075
0.2167 0.2167 0.3729 0.3729 0.2906 0.2906 0.3249 0.2728 0.2300 0.1036
0.1036 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2826.16984941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.46836167
PAW double counting = 2013134.17788304 -2012589.39413056
entropy T*S EENTRO = -0.00733922
eigenvalues EBANDS = -792.11355419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.67200229 eV
energy without entropy = 944.67934151 energy(sigma->0) = 944.67444870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.7742611E+01 (-0.1936040E+01)
number of electron 135.9999996 magnetization 1.4212359
augmentation part -8.1046492 magnetization 1.8107819
Broyden mixing:
rms(total) = 0.83381E+01 rms(broyden)= 0.83381E+01
rms(prec ) = 0.84049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
1.4380 1.4380 1.1031 1.1031 0.8413 0.8413 0.8461 0.8461 0.7927 0.7927
0.3564 0.3765 0.3765 0.5080 0.5080 0.1748 0.1748 0.1565 0.1565 0.5263
0.5263 0.4943 0.4943 0.4231 0.4231 0.2313 0.2313 0.0215 0.2137 0.2137
0.4073 0.4073 0.3013 0.3013 0.3736 0.3736 0.3319 0.2789 0.2373 0.1913
0.1158 0.1158 0.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2822.87668290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.69519558
PAW double counting = 1953254.37815649 -1952709.53415463
entropy T*S EENTRO = -0.02962859
eigenvalues EBANDS = -794.47523620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.41461289 eV
energy without entropy = 952.44424148 energy(sigma->0) = 952.42448909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1193350E+01 (-0.7811744E+00)
number of electron 135.9999996 magnetization 1.4182547
augmentation part -8.1027344 magnetization 2.1115224
Broyden mixing:
rms(total) = 0.96505E+01 rms(broyden)= 0.96505E+01
rms(prec ) = 0.97098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4575
1.3100 0.9414 0.9414 1.0478 1.0478 0.8459 0.8459 0.8643 0.8643 0.8271
0.3864 0.5936 0.5936 0.2554 0.2554 0.5152 0.5152 0.3559 0.3559 0.4983
0.4983 0.1742 0.1742 0.4159 0.4159 0.2414 0.2414 0.0478 0.0242 0.4178
0.4178 0.2203 0.2203 0.3226 0.3226 0.3673 0.3673 0.0749 0.1207 0.1207
0.3069 0.3069 0.2254 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2822.59340479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.54657572
PAW double counting = 1876998.37602972 -1876453.52764175
entropy T*S EENTRO = 0.00143151
eigenvalues EBANDS = -794.74923066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.60796260 eV
energy without entropy = 953.60653110 energy(sigma->0) = 953.60748543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.5207410E-01 (-0.4587477E-01)
number of electron 135.9999996 magnetization 1.4776973
augmentation part -8.1009753 magnetization 2.1553223
Broyden mixing:
rms(total) = 0.99787E+01 rms(broyden)= 0.99787E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
2.0014 1.2292 1.0581 1.0581 0.8558 0.8558 0.8037 0.8037 0.6605 0.5524
0.5524 0.3038 0.3448 0.3448 0.4119 0.4119 0.2227 0.5040 0.1791 0.3396
0.3396 0.4027 0.4027 0.3449 0.3449 0.1201 0.1070 0.1893 0.1893 0.3318
0.1962 0.1962 0.2117 0.2117 0.2515 0.0258 0.1780 0.0515 0.0515 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2822.66845195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.49867095
PAW double counting = 1873394.35752059 -1872849.50618918
entropy T*S EENTRO = 0.00431032
eigenvalues EBANDS = -794.67583643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.66003670 eV
energy without entropy = 953.65572638 energy(sigma->0) = 953.65859993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3983386E+01 (-0.1084503E+01)
number of electron 135.9999996 magnetization 1.3122040
augmentation part -8.1376979 magnetization 2.1352360
Broyden mixing:
rms(total) = 0.10739E+02 rms(broyden)= 0.10739E+02
rms(prec ) = 0.10790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
2.0262 1.1911 1.0434 1.0434 0.8776 0.8776 0.7536 0.7536 0.7157 0.5600
0.5600 0.2653 0.2653 0.4396 0.4396 0.3491 0.3491 0.5152 0.4588 0.4588
0.1814 0.1363 0.1262 0.3307 0.3307 0.2769 0.2769 0.1902 0.1902 0.3263
0.3263 0.3312 0.1818 0.1818 0.2302 0.2302 0.0125 0.2013 0.0242 0.0874
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2833.57868989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.76299478
PAW double counting = 1823473.50743125 -1822928.62898683
entropy T*S EENTRO = 0.01554186
eigenvalues EBANDS = -778.55623349
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.64342243 eV
energy without entropy = 957.62788057 energy(sigma->0) = 957.63824181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.4396585E+01 (-0.9061274E+00)
number of electron 135.9999995 magnetization 1.5349101
augmentation part -8.1851647 magnetization 2.3761507
Broyden mixing:
rms(total) = 0.10767E+02 rms(broyden)= 0.10767E+02
rms(prec ) = 0.10800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4451
1.9048 1.2914 1.0798 1.0798 0.8731 0.8731 0.6962 0.6962 0.6792 0.2761
0.2761 0.5278 0.5278 0.4966 0.4966 0.3773 0.3773 0.5192 0.1866 0.1443
0.1443 0.4579 0.4579 0.2870 0.2870 0.1881 0.1881 0.3418 0.3418 0.3634
0.3634 0.1808 0.1808 0.3529 0.2942 0.2386 0.2386 0.0133 0.2001 0.0251
0.0858 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2835.26871938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.37191572
PAW double counting = 1840327.98468116 -1839783.10817302
entropy T*S EENTRO = -0.01881278
eigenvalues EBANDS = -776.61757726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.24683731 eV
energy without entropy = 953.26565009 energy(sigma->0) = 953.25310824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5116786E+01 (-0.3379367E+00)
number of electron 135.9999990 magnetization 1.4886377
augmentation part -8.4742944 magnetization 1.5089090
Broyden mixing:
rms(total) = 0.10384E+02 rms(broyden)= 0.10384E+02
rms(prec ) = 0.10391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4346
1.9225 1.3240 1.0482 1.0482 0.8704 0.8704 0.6968 0.6968 0.6790 0.5760
0.5760 0.4515 0.4515 0.2638 0.5262 0.3131 0.3131 0.3949 0.3949 0.4466
0.4466 0.1862 0.1862 0.1844 0.3980 0.3405 0.3405 0.1409 0.1752 0.1752
0.3372 0.3372 0.1972 0.1972 0.2968 0.1699 0.1699 0.2000 0.1687 0.0096
0.0178 0.0743 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2838.62635582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.37666156
PAW double counting = 1879960.94579316 -1879416.05131254
entropy T*S EENTRO = -0.02650739
eigenvalues EBANDS = -770.14868638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.36362377 eV
energy without entropy = 958.39013117 energy(sigma->0) = 958.37245957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1199545E+01 (-0.2583887E+00)
number of electron 135.9999995 magnetization 1.4971462
augmentation part -8.2717831 magnetization 1.8772587
Broyden mixing:
rms(total) = 0.10224E+02 rms(broyden)= 0.10224E+02
rms(prec ) = 0.10249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4424
1.9153 1.3279 1.0571 1.0571 0.8412 0.8412 0.6101 0.6101 0.7046 0.7046
0.6003 0.6003 0.6567 0.2948 0.2607 0.2607 0.5303 0.3134 0.3134 0.4361
0.4361 0.4454 0.4454 0.1936 0.1747 0.1396 0.4117 0.3083 0.3083 0.2991
0.2991 0.2554 0.2554 0.3005 0.1442 0.1442 0.1786 0.1786 0.2075 0.2075
0.0140 0.0188 0.0815 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2837.96590231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.98475050
PAW double counting = 1879741.06445342 -1879196.17095582
entropy T*S EENTRO = 0.01352131
eigenvalues EBANDS = -771.43964159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.16407880 eV
energy without entropy = 957.15055749 energy(sigma->0) = 957.15957170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2012770E+00 (-0.1106815E-01)
number of electron 135.9999997 magnetization 1.8670997
augmentation part -8.3513817 magnetization 2.0666533
Broyden mixing:
rms(total) = 0.10198E+02 rms(broyden)= 0.10198E+02
rms(prec ) = 0.10213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4086
1.8346 1.1098 0.7771 0.7771 0.5449 0.5449 0.7578 0.7578 0.6250 0.6250
0.5621 0.5621 0.2293 0.2094 0.2094 0.4423 0.4423 0.4717 0.4717 0.4753
0.1574 0.2879 0.2879 0.1698 0.1698 0.3191 0.3191 0.3641 0.3641 0.2887
0.2887 0.2822 0.0962 0.1180 0.1180 0.1336 0.0563 0.0382 0.0382 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2838.88966142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.04293793
PAW double counting = 1879739.00932875 -1879194.11999471
entropy T*S EENTRO = 0.00920801
eigenvalues EBANDS = -770.24794121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.36535580 eV
energy without entropy = 957.35614778 energy(sigma->0) = 957.36228646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3499104E+01 (-0.2328187E+01)
number of electron 136.0000005 magnetization 1.8545000
augmentation part -9.2563460 magnetization 1.8453614
Broyden mixing:
rms(total) = 0.89577E+01 rms(broyden)= 0.89567E+01
rms(prec ) = 0.90580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
1.7667 1.1607 0.7862 0.7862 0.7908 0.7908 0.5106 0.5106 0.6132 0.6132
0.6286 0.6286 0.4707 0.4707 0.2407 0.2407 0.4765 0.4765 0.4767 0.1720
0.1411 0.1411 0.2008 0.2008 0.2704 0.2704 0.3437 0.3437 0.3704 0.3704
0.3056 0.2747 0.2747 0.1407 0.1407 0.1255 0.1255 0.0093 0.0689 0.0689
0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2840.62433818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.76736571
PAW double counting = 1967583.51709328 -1967038.65918739
entropy T*S EENTRO = -0.03306686
eigenvalues EBANDS = -768.21602957
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.86445988 eV
energy without entropy = 960.89752673 energy(sigma->0) = 960.87548216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7481805E+00 (-0.8762441E-01)
number of electron 136.0000004 magnetization 1.8531139
augmentation part -9.2823138 magnetization 1.9542192
Broyden mixing:
rms(total) = 0.81995E+01 rms(broyden)= 0.81995E+01
rms(prec ) = 0.83156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4144
1.7819 1.1700 0.7913 0.7913 0.5926 0.5926 0.6935 0.6935 0.7881 0.7881
0.6128 0.6128 0.4745 0.4745 0.4822 0.4822 0.3304 0.3304 0.4629 0.1904
0.1904 0.1620 0.3536 0.3536 0.2027 0.2027 0.3827 0.2790 0.2790 0.3311
0.3311 0.2504 0.2504 0.1021 0.1021 0.1229 0.1053 0.1053 0.0130 0.0605
0.0605 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2840.30995983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.21936943
PAW double counting = 1958410.36880560 -1957865.50131549
entropy T*S EENTRO = -0.01728395
eigenvalues EBANDS = -768.85195185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.11627937 eV
energy without entropy = 960.13356332 energy(sigma->0) = 960.12204068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.2084785E+00 (-0.1044543E-01)
number of electron 136.0000003 magnetization 1.8372098
augmentation part -9.2594579 magnetization 2.0597145
Broyden mixing:
rms(total) = 0.83746E+01 rms(broyden)= 0.83746E+01
rms(prec ) = 0.84812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4128
1.7795 1.1580 0.7858 0.7858 0.6288 0.6288 0.6544 0.6544 0.7303 0.7303
0.6305 0.6305 0.2509 0.4863 0.4863 0.2167 0.2167 0.4806 0.4806 0.1632
0.3139 0.3139 0.4634 0.2070 0.2070 0.3562 0.3562 0.3211 0.3211 0.3949
0.3353 0.3353 0.3166 0.2487 0.1443 0.1443 0.1274 0.0391 0.0391 0.0698
0.0698 0.0246 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2840.10242787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.10743508
PAW double counting = 1958471.77293082 -1957926.90765681
entropy T*S EENTRO = -0.01691546
eigenvalues EBANDS = -768.96109202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.32475788 eV
energy without entropy = 960.34167334 energy(sigma->0) = 960.33039637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1353060E+01 (-0.2338170E-01)
number of electron 136.0000005 magnetization 1.8236890
augmentation part -9.3183353 magnetization 1.7565581
Broyden mixing:
rms(total) = 0.83233E+01 rms(broyden)= 0.83232E+01
rms(prec ) = 0.84499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
1.7783 1.1437 0.7847 0.7847 0.6309 0.6309 0.6666 0.6666 0.6304 0.6304
0.7178 0.7178 0.5029 0.5029 0.3121 0.3121 0.4808 0.4808 0.4617 0.2918
0.2918 0.1699 0.1699 0.1533 0.1501 0.1501 0.3609 0.3609 0.3112 0.3112
0.4040 0.3405 0.3405 0.3059 0.1511 0.1511 0.1207 0.1207 0.1225 0.0044
0.0571 0.0571 0.0301 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2841.04269453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.97155594
PAW double counting = 1956158.05396881 -1955613.21053988
entropy T*S EENTRO = -0.00630985
eigenvalues EBANDS = -768.49852529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.97169760 eV
energy without entropy = 958.97800746 energy(sigma->0) = 958.97380089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4802196E+00 (-0.1127478E-01)
number of electron 136.0000003 magnetization 1.3853122
augmentation part -9.2538487 magnetization 1.6648568
Broyden mixing:
rms(total) = 0.82802E+01 rms(broyden)= 0.82801E+01
rms(prec ) = 0.83859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3756
1.5690 0.8449 0.8449 0.5945 0.5945 0.6248 0.6248 0.6322 0.6322 0.6116
0.3017 0.3388 0.3388 0.4208 0.4208 0.4858 0.4497 0.4497 0.4373 0.4233
0.3685 0.3685 0.2818 0.2818 0.1694 0.1642 0.1642 0.2996 0.0848 0.0848
0.2188 0.2188 0.1770 0.1250 0.1250 0.0271 0.0625 0.0625 0.0617 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2840.93679002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.43030505
PAW double counting = 1956264.05303535 -1955719.21785676
entropy T*S EENTRO = -0.02127551
eigenvalues EBANDS = -768.60268434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.49147798 eV
energy without entropy = 958.51275348 energy(sigma->0) = 958.49856981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4862102E+01 (-0.1250437E+01)
number of electron 135.9999986 magnetization 1.0861117
augmentation part -8.6083610 magnetization 0.9553362
Broyden mixing:
rms(total) = 0.95002E+01 rms(broyden)= 0.94992E+01
rms(prec ) = 0.95080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
1.5257 0.8184 0.8184 0.7571 0.7571 0.5961 0.5961 0.5604 0.5604 0.3995
0.6137 0.5606 0.5606 0.4484 0.4484 0.3565 0.3565 0.4530 0.4530 0.4305
0.2991 0.2991 0.1817 0.1817 0.1565 0.3739 0.3225 0.3225 0.0358 0.0499
0.0499 0.1078 0.1078 0.1229 0.1229 0.0306 0.0666 0.1577 0.2853 0.2228
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2842.51103981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.07107289
PAW double counting = 1913049.04638983 -1912504.20131703
entropy T*S EENTRO = -0.02579907
eigenvalues EBANDS = -767.25513899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.62937634 eV
energy without entropy = 953.65517541 energy(sigma->0) = 953.63797603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7997964E+01 (-0.1514705E+01)
number of electron 135.9999999 magnetization 0.9431792
augmentation part -9.3964298 magnetization 0.4642806
Broyden mixing:
rms(total) = 0.10132E+02 rms(broyden)= 0.10132E+02
rms(prec ) = 0.10260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
1.5770 0.8312 0.8312 0.5787 0.5787 0.8056 0.8056 0.5989 0.5989 0.6202
0.6202 0.6001 0.3406 0.3545 0.3545 0.4185 0.4185 0.3481 0.3481 0.1948
0.1948 0.4537 0.4199 0.4199 0.3637 0.3637 0.1585 0.3571 0.2019 0.2019
0.1159 0.1159 0.0423 0.0588 0.0588 0.2466 0.2466 0.1993 0.1028 0.1028
0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2847.04525252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87004708
PAW double counting = 1914916.22712612 -1914371.42311722
entropy T*S EENTRO = -0.02815411
eigenvalues EBANDS = -767.87649700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.63141249 eV
energy without entropy = 945.65956660 energy(sigma->0) = 945.64079719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3980123E+01 (-0.8879322E+00)
number of electron 135.9999990 magnetization 0.9584260
augmentation part -9.5598646 magnetization 0.0210089
Broyden mixing:
rms(total) = 0.12367E+02 rms(broyden)= 0.12367E+02
rms(prec ) = 0.12526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3954
1.5326 0.9146 0.9146 0.6046 0.6046 0.8172 0.8172 0.5799 0.5799 0.6044
0.6044 0.5824 0.3659 0.3659 0.3098 0.3098 0.2942 0.4839 0.4839 0.3952
0.3952 0.4033 0.4033 0.4550 0.4120 0.3195 0.3195 0.1696 0.1421 0.3049
0.1330 0.1330 0.1539 0.1539 0.2346 0.2346 0.1697 0.1697 0.0665 0.0198
0.0198 0.0128 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2849.91516075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99111633
PAW double counting = 1906608.77389378 -1906063.92123743
entropy T*S EENTRO = 0.00094120
eigenvalues EBANDS = -768.94338564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.65128912 eV
energy without entropy = 941.65034792 energy(sigma->0) = 941.65097539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1389548E+01 (-0.2584002E+00)
number of electron 135.9999990 magnetization 0.9641781
augmentation part -9.5712397 magnetization 0.5098699
Broyden mixing:
rms(total) = 0.12260E+02 rms(broyden)= 0.12260E+02
rms(prec ) = 0.12417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
1.6425 0.9640 0.9640 0.9598 0.5501 0.5501 0.5883 0.5883 0.6231 0.6231
0.3478 0.3478 0.3112 0.2691 0.2691 0.3936 0.3936 0.5754 0.5754 0.5000
0.5000 0.4115 0.4115 0.4402 0.1709 0.1475 0.4011 0.3356 0.3356 0.1218
0.1218 0.1273 0.1273 0.0418 0.0237 0.0237 0.0233 0.0676 0.1817 0.1817
0.2855 0.2855 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2849.57196815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72729300
PAW double counting = 1907161.17480722 -1906616.34417353
entropy T*S EENTRO = -0.00314602
eigenvalues EBANDS = -768.13474350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.04083731 eV
energy without entropy = 943.04398334 energy(sigma->0) = 943.04188599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.1356215E+00 (-0.1227171E-01)
number of electron 135.9999990 magnetization 1.1080111
augmentation part -9.5717494 magnetization 0.6606627
Broyden mixing:
rms(total) = 0.12383E+02 rms(broyden)= 0.12383E+02
rms(prec ) = 0.12539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
1.4145 0.9335 0.4461 0.4461 0.7732 0.7732 0.4689 0.4689 0.7595 0.5415
0.5415 0.3700 0.3700 0.5666 0.5666 0.5975 0.5640 0.5640 0.1621 0.1154
0.1218 0.1218 0.3443 0.3443 0.3022 0.3022 0.1418 0.1418 0.1094 0.1094
0.0281 0.0374 0.0374 0.2585 0.2585 0.2136 0.2136 0.0692 0.1580 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2849.48206646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62303417
PAW double counting = 1906684.05160198 -1906139.21926858
entropy T*S EENTRO = -0.00498472
eigenvalues EBANDS = -768.19314358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.17645877 eV
energy without entropy = 943.18144349 energy(sigma->0) = 943.17812034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5683464E+01 (-0.3566891E+00)
number of electron 135.9999990 magnetization 1.0218497
augmentation part -9.5646419 magnetization 0.0339280
Broyden mixing:
rms(total) = 0.12437E+02 rms(broyden)= 0.12437E+02
rms(prec ) = 0.12604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3798
1.4647 0.9034 0.9034 0.7926 0.7926 0.4501 0.4501 0.4910 0.4910 0.4845
0.4845 0.6456 0.6456 0.6110 0.5700 0.5700 0.3214 0.3214 0.1622 0.1174
0.1271 0.1271 0.3868 0.2995 0.2995 0.3442 0.3442 0.1921 0.1921 0.2714
0.2714 0.1213 0.1213 0.2000 0.2000 0.1146 0.1146 0.0841 0.0282 0.0282
0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2851.36669182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06473338
PAW double counting = 1931660.56508566 -1931115.78281737
entropy T*S EENTRO = -0.02322301
eigenvalues EBANDS = -771.48197956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.49299483 eV
energy without entropy = 937.51621783 energy(sigma->0) = 937.50073583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2587887E+01 (-0.2517510E+00)
number of electron 135.9999990 magnetization 1.0178343
augmentation part -9.5588300 magnetization -0.8602577
Broyden mixing:
rms(total) = 0.12747E+02 rms(broyden)= 0.12747E+02
rms(prec ) = 0.12911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3800
1.4201 0.9115 0.9115 0.7793 0.7793 0.4368 0.4368 0.5137 0.5137 0.4826
0.4826 0.6086 0.6086 0.6267 0.6267 0.5623 0.3198 0.3198 0.4319 0.4319
0.4010 0.3099 0.3099 0.2944 0.2944 0.2886 0.1613 0.2130 0.2130 0.1164
0.1507 0.1507 0.1294 0.1294 0.1384 0.1042 0.1042 0.0405 0.0405 0.0296
0.0925 0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.93267233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95417269
PAW double counting = 1939708.96445056 -1939164.24303030
entropy T*S EENTRO = -0.04578503
eigenvalues EBANDS = -770.53103634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.90510816 eV
energy without entropy = 934.95089320 energy(sigma->0) = 934.92036984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2046783E+00 (-0.4441932E-01)
number of electron 135.9999991 magnetization 1.0247573
augmentation part -9.5641826 magnetization -1.0516194
Broyden mixing:
rms(total) = 0.13004E+02 rms(broyden)= 0.13004E+02
rms(prec ) = 0.13165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
1.5350 0.8470 0.8470 0.8524 0.8524 0.5985 0.5985 0.4842 0.4842 0.6483
0.6087 0.6087 0.5825 0.5825 0.4667 0.4667 0.4384 0.4384 0.4053 0.2525
0.2525 0.1844 0.1844 0.1917 0.1917 0.1587 0.3506 0.2891 0.2891 0.2252
0.2252 0.0807 0.2351 0.2351 0.1123 0.1123 0.0528 0.0528 0.0205 0.0779
0.0779 0.1428 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.59916905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74721570
PAW double counting = 1934475.67822270 -1933930.95584721
entropy T*S EENTRO = -0.05760281
eigenvalues EBANDS = -770.85595574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.10978651 eV
energy without entropy = 935.16738931 energy(sigma->0) = 935.12898744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2437074E+00 (-0.4891611E-02)
number of electron 135.9999990 magnetization 1.0267348
augmentation part -9.5645982 magnetization -0.9042923
Broyden mixing:
rms(total) = 0.12920E+02 rms(broyden)= 0.12920E+02
rms(prec ) = 0.13082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
1.5389 0.8599 0.8599 0.8020 0.8020 0.6353 0.6353 0.4798 0.4798 0.5181
0.5181 0.6838 0.6112 0.6112 0.6090 0.5157 0.2972 0.2972 0.4360 0.4360
0.2149 0.2149 0.3613 0.3613 0.1567 0.1710 0.1710 0.3974 0.0816 0.1129
0.1129 0.0388 0.0319 0.0319 0.1847 0.1847 0.0890 0.1276 0.1276 0.3304
0.2794 0.2794 0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.72266176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81074758
PAW double counting = 1937959.64369343 -1937414.92133056
entropy T*S EENTRO = -0.05388176
eigenvalues EBANDS = -770.91634694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.86607913 eV
energy without entropy = 934.91996089 energy(sigma->0) = 934.88403971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5263992E+00 (-0.7837449E-01)
number of electron 135.9999991 magnetization 0.6105221
augmentation part -9.5661045 magnetization -2.0010869
Broyden mixing:
rms(total) = 0.13050E+02 rms(broyden)= 0.13050E+02
rms(prec ) = 0.13211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
1.2430 1.2430 0.8251 0.4672 0.4672 0.7145 0.4576 0.4576 0.6397 0.6397
0.5984 0.5387 0.5387 0.5537 0.5537 0.4033 0.4033 0.3419 0.3419 0.2402
0.2402 0.2103 0.2103 0.3411 0.1795 0.1795 0.1275 0.1275 0.2616 0.2252
0.2252 0.0762 0.1638 0.1638 0.1275 0.1275 0.0273 0.0075 0.0394 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.22886932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61528556
PAW double counting = 1936307.77441951 -1935763.04756415
entropy T*S EENTRO = -0.05782970
eigenvalues EBANDS = -771.07974678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.39247830 eV
energy without entropy = 935.45030800 energy(sigma->0) = 935.41175487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1508495E+02 (-0.1630598E+01)
number of electron 135.9999991 magnetization 0.7526119
augmentation part -9.5673258 magnetization -0.5694470
Broyden mixing:
rms(total) = 0.13618E+02 rms(broyden)= 0.13618E+02
rms(prec ) = 0.13810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3804
1.5402 1.1190 0.9007 0.7101 0.7101 0.4096 0.3796 0.3796 0.4699 0.4699
0.6122 0.5569 0.5569 0.5237 0.5237 0.5107 0.5107 0.4071 0.4071 0.2463
0.2463 0.3033 0.3033 0.1931 0.2396 0.2396 0.3448 0.1512 0.2413 0.2229
0.2229 0.1978 0.1978 0.0690 0.0690 0.0343 0.1219 0.1219 0.0027 0.0370
0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2862.38774547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.89673657
PAW double counting = 1955593.25711567 -1955048.62301479
entropy T*S EENTRO = 0.00419756
eigenvalues EBANDS = -775.69364219
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.30752852 eV
energy without entropy = 920.30333095 energy(sigma->0) = 920.30612933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2840624E+01 (-0.3279894E+00)
number of electron 135.9999991 magnetization 0.7792684
augmentation part -9.5463894 magnetization -0.7767029
Broyden mixing:
rms(total) = 0.15619E+02 rms(broyden)= 0.15619E+02
rms(prec ) = 0.15773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3891
1.3903 1.3903 0.9194 0.7396 0.7396 0.4452 0.4520 0.4520 0.5802 0.5802
0.6122 0.4914 0.4914 0.5441 0.5441 0.3089 0.3089 0.4810 0.4810 0.2641
0.2641 0.3334 0.3334 0.3821 0.3821 0.2116 0.2224 0.2224 0.1598 0.2139
0.2139 0.2655 0.2461 0.0711 0.0711 0.0246 0.0027 0.0543 0.0543 0.1201
0.1201 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2870.97709916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.90598031
PAW double counting = 1979663.42544004 -1979118.88863065
entropy T*S EENTRO = -0.01277613
eigenvalues EBANDS = -769.82140396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 917.46690413 eV
energy without entropy = 917.47968026 energy(sigma->0) = 917.47116284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2814367E+01 (-0.8794982E-01)
number of electron 135.9999991 magnetization 0.7661226
augmentation part -9.5462713 magnetization -0.5221300
Broyden mixing:
rms(total) = 0.15001E+02 rms(broyden)= 0.15001E+02
rms(prec ) = 0.15163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
1.3509 1.3509 0.9206 0.4723 0.4723 0.7470 0.7470 0.6411 0.6411 0.4865
0.4865 0.3075 0.5837 0.5837 0.5844 0.5844 0.5501 0.5501 0.2322 0.2322
0.1684 0.1567 0.1567 0.2235 0.2235 0.2637 0.2637 0.3874 0.3874 0.4022
0.4022 0.0397 0.0397 0.0031 0.0202 0.1170 0.1170 0.1620 0.1620 0.2400
0.2400 0.2511 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2874.68170840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.40581536
PAW double counting = 1985873.37911115 -1985328.86774040
entropy T*S EENTRO = -0.01791079
eigenvalues EBANDS = -769.40075336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.65253714 eV
energy without entropy = 914.67044792 energy(sigma->0) = 914.65850740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4499055E+00 (-0.2322056E+00)
number of electron 135.9999990 magnetization 0.7549506
augmentation part -9.5490962 magnetization -0.3935585
Broyden mixing:
rms(total) = 0.15363E+02 rms(broyden)= 0.15363E+02
rms(prec ) = 0.15517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
1.4180 1.2680 0.9146 0.5654 0.5654 0.7554 0.7554 0.5249 0.5249 0.3956
0.3956 0.6030 0.6030 0.5863 0.5863 0.5442 0.5442 0.4809 0.4809 0.4729
0.2436 0.2308 0.2308 0.2457 0.2457 0.1610 0.1568 0.1568 0.3801 0.3801
0.3742 0.2725 0.2416 0.2416 0.1308 0.1308 0.0624 0.0624 0.0074 0.0038
0.0414 0.1873 0.1371 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2875.94518361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.02663899
PAW double counting = 1972606.35977944 -1972061.85406243
entropy T*S EENTRO = -0.02583319
eigenvalues EBANDS = -768.95278386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.20263164 eV
energy without entropy = 914.22846483 energy(sigma->0) = 914.21124271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1793765E-01 (-0.3804514E-01)
number of electron 135.9999990 magnetization 0.8426032
augmentation part -9.5511537 magnetization -0.3546332
Broyden mixing:
rms(total) = 0.15131E+02 rms(broyden)= 0.15131E+02
rms(prec ) = 0.15288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
1.3947 1.2525 0.8506 0.6813 0.6813 0.5767 0.5767 0.6823 0.6823 0.3081
0.3081 0.3310 0.3310 0.5750 0.5532 0.4745 0.4745 0.2569 0.2569 0.4579
0.4579 0.3585 0.3585 0.3984 0.1035 0.1092 0.1092 0.2017 0.2017 0.2921
0.2028 0.2028 0.2332 0.0594 0.0594 0.0167 0.0038 0.0888 0.0888 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2876.17505942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.86080580
PAW double counting = 1972239.48827592 -1971694.98489643
entropy T*S EENTRO = -0.02241001
eigenvalues EBANDS = -768.90776455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.18469400 eV
energy without entropy = 914.20710400 energy(sigma->0) = 914.19216400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2100472E+01 (-0.3365805E+01)
number of electron 135.9999990 magnetization 0.9135526
augmentation part -9.5673075 magnetization 0.1401032
Broyden mixing:
rms(total) = 0.15842E+02 rms(broyden)= 0.15842E+02
rms(prec ) = 0.15987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3898
1.4144 1.0534 1.0534 0.5942 0.5942 0.3852 0.3852 0.2909 0.2909 0.7259
0.7259 0.6524 0.6524 0.2284 0.2284 0.6107 0.4734 0.4734 0.5329 0.5329
0.3733 0.3733 0.4448 0.4448 0.4059 0.1084 0.1064 0.1064 0.1863 0.1863
0.2064 0.2064 0.0197 0.0007 0.0630 0.0630 0.0852 0.0852 0.1018 0.2305
0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.14154823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32490674
PAW double counting = 1976543.26438779 -1975998.64696227
entropy T*S EENTRO = -0.01876327
eigenvalues EBANDS = -771.49439556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.28516602 eV
energy without entropy = 916.30392929 energy(sigma->0) = 916.29142044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1738885E+01 (-0.2702350E+00)
number of electron 135.9999990 magnetization 0.8686500
augmentation part -9.5713875 magnetization 0.4952006
Broyden mixing:
rms(total) = 0.14577E+02 rms(broyden)= 0.14577E+02
rms(prec ) = 0.14742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
1.3608 1.0696 1.0696 0.6522 0.6522 0.7896 0.6645 0.6645 0.6821 0.6821
0.6480 0.3983 0.3983 0.2940 0.2940 0.5762 0.4733 0.4733 0.4880 0.4880
0.2339 0.2339 0.3700 0.3700 0.4454 0.3777 0.2136 0.2136 0.1054 0.0971
0.0971 0.0777 0.0777 0.0199 0.0012 0.1826 0.1826 0.0836 0.0836 0.0980
0.2272 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2873.43710766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10472351
PAW double counting = 1984488.60623195 -1983943.99318894
entropy T*S EENTRO = -0.00056082
eigenvalues EBANDS = -773.17172416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.54628115 eV
energy without entropy = 914.54684198 energy(sigma->0) = 914.54646809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6837046E+00 (-0.6481554E+00)
number of electron 135.9999989 magnetization 0.8688420
augmentation part -9.5629177 magnetization 1.4389713
Broyden mixing:
rms(total) = 0.15321E+02 rms(broyden)= 0.15321E+02
rms(prec ) = 0.15478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
1.2914 1.1933 1.1933 0.7400 0.7400 0.8663 0.6588 0.6588 0.7048 0.7048
0.3649 0.3649 0.5909 0.5909 0.2876 0.2876 0.5036 0.5036 0.4658 0.4658
0.4345 0.4345 0.3619 0.3619 0.3829 0.2948 0.2480 0.2480 0.1657 0.1657
0.1297 0.1297 0.1122 0.1122 0.0985 0.1308 0.1308 0.0652 0.0652 0.0682
0.0682 0.0294 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.85342365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79824250
PAW double counting = 1956493.90826248 -1955949.33334064
entropy T*S EENTRO = -0.00387879
eigenvalues EBANDS = -773.70415460
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 913.86257659 eV
energy without entropy = 913.86645539 energy(sigma->0) = 913.86386953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.2961738E-01 (-0.3246677E-01)
number of electron 135.9999989 magnetization 0.8434323
augmentation part -9.5634328 magnetization 1.4232284
Broyden mixing:
rms(total) = 0.15499E+02 rms(broyden)= 0.15499E+02
rms(prec ) = 0.15654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
1.3337 1.2295 1.2295 0.8069 0.8069 0.9387 0.7185 0.7185 0.3772 0.6493
0.6493 0.3542 0.3542 0.5818 0.5315 0.4902 0.4902 0.4829 0.4829 0.4376
0.4376 0.3769 0.3769 0.2453 0.3763 0.2347 0.2347 0.3038 0.2419 0.2419
0.1429 0.1429 0.1100 0.1100 0.0912 0.0912 0.0997 0.0997 0.0187 0.0025
0.0728 0.0728 0.0978 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.83682151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77615089
PAW double counting = 1956451.98526656 -1955907.41025133
entropy T*S EENTRO = -0.00376892
eigenvalues EBANDS = -773.71343422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 913.89219398 eV
energy without entropy = 913.89596290 energy(sigma->0) = 913.89345029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8422101E+00 (-0.3862617E-01)
number of electron 135.9999989 magnetization 0.9283055
augmentation part -9.5590168 magnetization 1.5074158
Broyden mixing:
rms(total) = 0.15486E+02 rms(broyden)= 0.15486E+02
rms(prec ) = 0.15639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4067
1.2949 1.0327 1.0327 0.7396 0.7396 0.7046 0.7046 0.7788 0.3047 0.3047
0.3424 0.3424 0.6793 0.6793 0.6095 0.5635 0.5635 0.4602 0.4602 0.4965
0.4965 0.3691 0.3262 0.3262 0.2923 0.2390 0.2390 0.1415 0.1415 0.1806
0.1574 0.1574 0.0995 0.0835 0.0428 0.0428 0.0394 0.0162 0.0221 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2871.94773913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.31486676
PAW double counting = 1953284.49616473 -1952739.91696989
entropy T*S EENTRO = -0.01291536
eigenvalues EBANDS = -773.21662385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.73440405 eV
energy without entropy = 914.74731941 energy(sigma->0) = 914.73870917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5365078E+01 (-0.7054447E+00)
number of electron 135.9999990 magnetization 0.9220896
augmentation part -9.5564288 magnetization 1.2909251
Broyden mixing:
rms(total) = 0.14827E+02 rms(broyden)= 0.14827E+02
rms(prec ) = 0.14992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4202
1.3604 1.1453 1.1453 0.7475 0.7475 0.8859 0.7898 0.6520 0.6520 0.3393
0.3393 0.3293 0.3293 0.6268 0.6268 0.5323 0.5323 0.5480 0.4802 0.4802
0.4640 0.4640 0.3841 0.3841 0.3004 0.3004 0.2517 0.2517 0.1653 0.1653
0.1825 0.1392 0.1392 0.0943 0.0855 0.0270 0.0270 0.0387 0.0387 0.0185
0.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2876.38457361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.35076647
PAW double counting = 1995326.21348364 -1994781.72330477
entropy T*S EENTRO = 0.00001480
eigenvalues EBANDS = -774.03288221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.36932567 eV
energy without entropy = 909.36931087 energy(sigma->0) = 909.36932074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.3855928E+01 (-0.1245332E+01)
number of electron 135.9999989 magnetization 0.8609318
augmentation part -9.5684272 magnetization 1.4474306
Broyden mixing:
rms(total) = 0.13861E+02 rms(broyden)= 0.13861E+02
rms(prec ) = 0.14044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
1.3766 1.2599 1.2599 0.7388 0.7388 0.9096 0.7896 0.3385 0.3385 0.6472
0.6472 0.3325 0.3325 0.6549 0.6549 0.5626 0.5401 0.5401 0.4656 0.4656
0.5139 0.4858 0.4858 0.3428 0.3428 0.2987 0.2987 0.2639 0.2639 0.1715
0.1715 0.1132 0.1132 0.1221 0.1221 0.0773 0.0773 0.0255 0.0255 0.0313
0.0210 0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2880.23801977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22798127
PAW double counting = 1981515.80353976 -1980971.38049058
entropy T*S EENTRO = 0.02354255
eigenvalues EBANDS = -775.11454704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.51339795 eV
energy without entropy = 905.48985540 energy(sigma->0) = 905.50555043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8458178E+00 (-0.8614469E+00)
number of electron 135.9999989 magnetization 0.8418889
augmentation part -9.5518194 magnetization 1.4038472
Broyden mixing:
rms(total) = 0.14297E+02 rms(broyden)= 0.14297E+02
rms(prec ) = 0.14475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4409
1.4407 1.3121 1.3121 0.7804 0.7804 0.4289 0.8832 0.7870 0.6888 0.6888
0.3314 0.3314 0.2449 0.5585 0.5585 0.6298 0.6298 0.5952 0.5522 0.5522
0.5125 0.4865 0.4865 0.4066 0.4066 0.3094 0.3094 0.2934 0.2403 0.2403
0.1695 0.1695 0.2202 0.1208 0.1208 0.0844 0.0844 0.0930 0.0252 0.0252
0.0256 0.0256 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2884.12224183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.49805858
PAW double counting = 1952066.36967356 -1951522.04926293
entropy T*S EENTRO = -0.01325676
eigenvalues EBANDS = -773.66662763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.66758014 eV
energy without entropy = 904.68083689 energy(sigma->0) = 904.67199906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1273587E+01 (-0.1646132E+00)
number of electron 135.9999990 magnetization 0.8130261
augmentation part -9.5527879 magnetization 1.3274936
Broyden mixing:
rms(total) = 0.14519E+02 rms(broyden)= 0.14519E+02
rms(prec ) = 0.14695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4417
1.4464 1.3516 1.3516 0.9030 0.6692 0.6692 0.3762 0.3762 0.6000 0.6000
0.7134 0.7134 0.6282 0.6282 0.3357 0.3357 0.6852 0.5801 0.5801 0.6028
0.4586 0.4586 0.4704 0.4521 0.4521 0.3756 0.3756 0.1698 0.1698 0.2534
0.2534 0.2923 0.2373 0.2373 0.1473 0.1473 0.0752 0.0791 0.0285 0.0285
0.0425 0.0425 0.0202 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2885.97053998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.72456053
PAW double counting = 1942973.26514023 -1942428.98180583
entropy T*S EENTRO = -0.02585256
eigenvalues EBANDS = -773.81574209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 903.39399353 eV
energy without entropy = 903.41984609 energy(sigma->0) = 903.40261105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1071854E+01 (-0.2521488E+00)
number of electron 135.9999990 magnetization 0.8941962
augmentation part -9.5516877 magnetization 1.4307291
Broyden mixing:
rms(total) = 0.14557E+02 rms(broyden)= 0.14557E+02
rms(prec ) = 0.14736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
1.2487 1.2487 0.6756 0.6756 0.8503 0.8503 0.7802 0.7802 0.3910 0.3910
0.6494 0.6494 0.6033 0.6033 0.4670 0.4670 0.6009 0.1919 0.1919 0.4659
0.4659 0.1805 0.1805 0.4295 0.4295 0.3804 0.3804 0.2357 0.2357 0.2273
0.2273 0.0875 0.0875 0.0250 0.0089 0.0089 0.0091 0.0886 0.1108 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2888.42399810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.06138421
PAW double counting = 1926861.35594930 -1926317.14393519
entropy T*S EENTRO = -0.04519771
eigenvalues EBANDS = -774.00664853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 902.32213986 eV
energy without entropy = 902.36733757 energy(sigma->0) = 902.33720576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.6520585E+01 (-0.1722023E+01)
number of electron 135.9999990 magnetization 0.9810909
augmentation part -9.5327692 magnetization 1.3609124
Broyden mixing:
rms(total) = 0.13030E+02 rms(broyden)= 0.13030E+02
rms(prec ) = 0.13213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
1.3072 1.3072 0.8027 0.8027 0.9578 0.9578 0.7545 0.7545 0.3103 0.3103
0.2085 0.2085 0.6789 0.6789 0.5982 0.5982 0.5002 0.5002 0.6312 0.2162
0.2162 0.5534 0.4590 0.4590 0.4723 0.4171 0.3575 0.3575 0.2599 0.2599
0.2026 0.2026 0.0870 0.0870 0.1198 0.0985 0.0985 0.0100 0.0100 0.0209
0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2878.28487092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.25502109
PAW double counting = 1973194.89596994 -1972650.39810143
entropy T*S EENTRO = -0.01609272
eigenvalues EBANDS = -771.74651367
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.84272441 eV
energy without entropy = 908.85881713 energy(sigma->0) = 908.84808865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8075474E+00 (-0.1453315E+01)
number of electron 135.9999991 magnetization 1.1020812
augmentation part -9.5649235 magnetization 1.1108335
Broyden mixing:
rms(total) = 0.13641E+02 rms(broyden)= 0.13641E+02
rms(prec ) = 0.13824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4475
1.4375 1.4375 0.8360 0.8360 0.8674 0.8674 0.8845 0.8845 0.2718 0.2718
0.3160 0.3160 0.6583 0.6583 0.4908 0.4908 0.5859 0.5859 0.6238 0.5075
0.5075 0.5547 0.4980 0.4980 0.4254 0.3147 0.3147 0.3228 0.3228 0.0969
0.0969 0.1083 0.1083 0.2086 0.2086 0.1275 0.1004 0.1004 0.0103 0.0103
0.0190 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2878.43616597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86621522
PAW double counting = 1939111.77623894 -1938567.35979953
entropy T*S EENTRO = -0.04007005
eigenvalues EBANDS = -773.68616548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.03517699 eV
energy without entropy = 908.07524704 energy(sigma->0) = 908.04853368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5781284E+00 (-0.1701804E+01)
number of electron 135.9999990 magnetization 1.1854356
augmentation part -9.5687866 magnetization 1.2728711
Broyden mixing:
rms(total) = 0.14251E+02 rms(broyden)= 0.14251E+02
rms(prec ) = 0.14432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4580
1.3970 1.3970 0.8929 0.8929 0.9428 0.9428 0.8341 0.8341 0.6869 0.6869
0.2847 0.2847 0.2371 0.2371 0.6539 0.6539 0.6391 0.5763 0.5763 0.5056
0.5056 0.5579 0.4656 0.4656 0.4392 0.3874 0.3874 0.2670 0.2670 0.3110
0.3110 0.1037 0.1037 0.2492 0.1594 0.1594 0.1266 0.1266 0.0883 0.0331
0.0161 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2884.63339958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.77976127
PAW double counting = 1921237.50657873 -1920693.20191216
entropy T*S EENTRO = -0.00298534
eigenvalues EBANDS = -772.07882604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 907.45704863 eV
energy without entropy = 907.46003398 energy(sigma->0) = 907.45804375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2581788E+01 (-0.6669498E+00)
number of electron 135.9999990 magnetization 1.2109894
augmentation part -9.5655531 magnetization 1.2086291
Broyden mixing:
rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02
rms(prec ) = 0.15025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
1.3299 1.3299 1.1263 1.1263 0.8076 0.8076 0.9563 0.9563 0.8042 0.8042
0.3739 0.3739 0.2434 0.2434 0.6584 0.6584 0.6300 0.5524 0.5524 0.4991
0.4991 0.5596 0.4922 0.4922 0.4497 0.3515 0.3515 0.4056 0.3347 0.3347
0.1062 0.1062 0.0954 0.0954 0.2040 0.2040 0.1888 0.1888 0.1378 0.0818
0.0375 0.0138 0.0016 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2889.12314804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.68614197
PAW double counting = 1925082.79123814 -1924538.54096704
entropy T*S EENTRO = 0.01378861
eigenvalues EBANDS = -772.22686320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.87526081 eV
energy without entropy = 904.86147219 energy(sigma->0) = 904.87066460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1673892E+01 (-0.6099282E-01)
number of electron 135.9999990 magnetization 1.1360495
augmentation part -9.5646920 magnetization 1.0856480
Broyden mixing:
rms(total) = 0.14966E+02 rms(broyden)= 0.14966E+02
rms(prec ) = 0.15149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
1.3305 1.3305 1.1378 1.1378 0.9601 0.8358 0.8358 0.3225 0.1993 0.6897
0.6897 0.7011 0.6472 0.6200 0.6200 0.5558 0.5558 0.6002 0.3556 0.3556
0.1812 0.1812 0.1830 0.1830 0.3429 0.3429 0.4104 0.3402 0.3402 0.3022
0.2579 0.2579 0.0614 0.0614 0.1384 0.0011 0.0097 0.0748 0.0748 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2889.96988776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.99064257
PAW double counting = 1929234.10339372 -1928689.86406826
entropy T*S EENTRO = 0.01178838
eigenvalues EBANDS = -772.73656934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 903.20136846 eV
energy without entropy = 903.18958008 energy(sigma->0) = 903.19743900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1931083E+02 (-0.3125052E+01)
number of electron 135.9999990 magnetization 1.1090311
augmentation part -9.5405847 magnetization 1.8532090
Broyden mixing:
rms(total) = 0.15509E+02 rms(broyden)= 0.15509E+02
rms(prec ) = 0.15658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
1.3172 1.3172 1.1242 1.1242 1.0772 0.8289 0.8289 0.7356 0.7356 0.2209
0.2209 0.7441 0.6455 0.6085 0.6085 0.6118 0.6118 0.4909 0.4909 0.3487
0.3487 0.1875 0.1875 0.4434 0.4434 0.3621 0.3621 0.0909 0.2670 0.2670
0.3169 0.2467 0.1654 0.1654 0.0295 0.0217 0.0217 0.1174 0.0757 0.0757
0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2872.20206799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.34103922
PAW double counting = 1906581.36935001 -1906036.81075999
entropy T*S EENTRO = -0.02561146
eigenvalues EBANDS = -768.12502472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.51220094 eV
energy without entropy = 922.53781239 energy(sigma->0) = 922.52073809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1165389E+02 (-0.4279177E+00)
number of electron 135.9999991 magnetization 1.1086409
augmentation part -9.5555262 magnetization 2.1048794
Broyden mixing:
rms(total) = 0.14831E+02 rms(broyden)= 0.14831E+02
rms(prec ) = 0.14976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
1.3154 1.3154 1.1227 1.1227 0.8741 0.8741 0.9917 0.8601 0.8601 0.7893
0.2428 0.2428 0.6293 0.6293 0.6241 0.5868 0.5868 0.5145 0.5145 0.3751
0.3751 0.1993 0.1993 0.4508 0.4508 0.3925 0.3541 0.3541 0.2951 0.2951
0.2834 0.2119 0.2119 0.0724 0.1668 0.0353 0.0118 0.0319 0.0319 0.0733
0.0603 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2864.62490823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.69083474
PAW double counting = 1897687.65931381 -1897142.99593445
entropy T*S EENTRO = -0.02187120
eigenvalues EBANDS = -764.80702572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.16609377 eV
energy without entropy = 934.18796497 energy(sigma->0) = 934.17338417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1063763E+00 (-0.3238911E-01)
number of electron 135.9999991 magnetization 1.0116067
augmentation part -9.5564632 magnetization 2.0019891
Broyden mixing:
rms(total) = 0.15360E+02 rms(broyden)= 0.15360E+02
rms(prec ) = 0.15500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
1.4145 1.1333 1.1333 1.1333 1.1333 0.8755 0.8755 0.8305 0.8305 0.2614
0.2614 0.7248 0.6225 0.6225 0.6506 0.6283 0.6283 0.5363 0.5363 0.2391
0.2391 0.3719 0.3719 0.0538 0.0538 0.0409 0.0952 0.0952 0.0011 0.0071
0.0669 0.0669 0.3076 0.3076 0.1694 0.1694 0.1705 0.4265 0.4265 0.3151
0.3151 0.3693 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2864.51029299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.70184930
PAW double counting = 1897630.40937953 -1897085.74416159
entropy T*S EENTRO = -0.02182919
eigenvalues EBANDS = -764.80613071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.27247005 eV
energy without entropy = 934.29429924 energy(sigma->0) = 934.27974645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1358740E+01 (-0.1731610E+00)
number of electron 135.9999991 magnetization 0.8948916
augmentation part -9.5436540 magnetization 2.0875126
Broyden mixing:
rms(total) = 0.15565E+02 rms(broyden)= 0.15565E+02
rms(prec ) = 0.15701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
1.4347 1.2257 1.2257 1.1535 1.1535 0.8549 0.8549 0.9051 0.9051 0.7618
0.7321 0.7321 0.2686 0.2686 0.6894 0.6384 0.6384 0.5222 0.5222 0.3174
0.3174 0.4891 0.4891 0.4362 0.4362 0.3956 0.3656 0.3656 0.2768 0.2768
0.2610 0.1174 0.1174 0.2146 0.1487 0.1487 0.0613 0.0482 0.0482 0.0188
0.0188 0.0078 0.0800 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2866.44236024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.97909555
PAW double counting = 1885430.59264799 -1884886.03409209
entropy T*S EENTRO = -0.01921031
eigenvalues EBANDS = -762.85151441
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.91372970 eV
energy without entropy = 932.93294000 energy(sigma->0) = 932.92013313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5149721E-01 (-0.1168162E+00)
number of electron 135.9999991 magnetization 0.5789373
augmentation part -9.5452082 magnetization 1.8119694
Broyden mixing:
rms(total) = 0.14667E+02 rms(broyden)= 0.14667E+02
rms(prec ) = 0.14808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
1.2815 1.2815 1.0668 1.0668 0.9392 0.9392 0.9594 0.7873 0.7873 0.2567
0.6746 0.6746 0.6570 0.5736 0.5736 0.4854 0.4854 0.4693 0.4693 0.5418
0.4282 0.4282 0.3366 0.3366 0.3081 0.3081 0.0855 0.0855 0.1494 0.1494
0.1803 0.1803 0.2118 0.2344 0.0380 0.0380 0.0046 0.0425 0.0425 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2867.07136408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.58253514
PAW double counting = 1884037.28323673 -1883492.77177428
entropy T*S EENTRO = -0.02676565
eigenvalues EBANDS = -761.51292498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.96522691 eV
energy without entropy = 932.99199255 energy(sigma->0) = 932.97414879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3472667E+01 (-0.1523667E+01)
number of electron 135.9999991 magnetization 0.0059224
augmentation part -9.5518929 magnetization 1.2288236
Broyden mixing:
rms(total) = 0.13883E+02 rms(broyden)= 0.13883E+02
rms(prec ) = 0.14033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
1.2458 1.2458 1.1014 1.1014 0.9568 0.9568 1.0004 0.7851 0.7851 0.6001
0.6001 0.2537 0.7160 0.6756 0.6756 0.6325 0.6325 0.4782 0.4782 0.4711
0.4711 0.4660 0.4200 0.2509 0.2509 0.1630 0.1630 0.3071 0.3071 0.2527
0.2527 0.0969 0.1993 0.1993 0.0714 0.0345 0.0345 0.0047 0.0356 0.0356
0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2862.34362201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64663341
PAW double counting = 1894206.66713258 -1893662.11975178
entropy T*S EENTRO = -0.01961521
eigenvalues EBANDS = -761.74697010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.43789437 eV
energy without entropy = 936.45750958 energy(sigma->0) = 936.44443277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2468153E+02 (-0.3436693E+01)
number of electron 135.9999992 magnetization -0.0753697
augmentation part -9.4391224 magnetization 0.0432619
Broyden mixing:
rms(total) = 0.15466E+02 rms(broyden)= 0.15466E+02
rms(prec ) = 0.15564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
1.2932 1.2932 1.1297 1.1297 0.9427 0.9427 1.0218 0.2658 0.8963 0.7063
0.7063 0.7606 0.7606 0.5237 0.5237 0.6786 0.6786 0.6366 0.6366 0.0862
0.0862 0.4757 0.4757 0.4160 0.4160 0.2307 0.2307 0.2641 0.2641 0.3224
0.3224 0.2569 0.2569 0.2312 0.0803 0.0803 0.0056 0.0056 0.0433 0.0433
0.0995 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.59672294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.04711695
PAW double counting = 1868570.78501076 -1868026.15485292
entropy T*S EENTRO = -0.02109576
eigenvalues EBANDS = -752.49315421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.11942228 eV
energy without entropy = 961.14051805 energy(sigma->0) = 961.12645421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.7732906E+00 (-0.1695410E+01)
number of electron 135.9999992 magnetization -0.0998862
augmentation part -8.9263741 magnetization 1.1418589
Broyden mixing:
rms(total) = 0.16023E+02 rms(broyden)= 0.16023E+02
rms(prec ) = 0.16046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
1.2714 1.2714 1.1096 1.1096 0.9452 0.9452 1.0458 0.8958 0.2433 0.6931
0.6931 0.7691 0.7691 0.6995 0.6995 0.5202 0.5202 0.6342 0.6342 0.1040
0.1040 0.4944 0.4944 0.2699 0.2699 0.4083 0.4083 0.2519 0.2519 0.3556
0.3088 0.3088 0.2283 0.2283 0.1427 0.1427 0.0769 0.0769 0.0461 0.0461
0.0037 0.0149 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2852.66461933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.94962982
PAW double counting = 1863382.59050966 -1862837.94926085
entropy T*S EENTRO = -0.03374348
eigenvalues EBANDS = -754.29447878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.34613171 eV
energy without entropy = 960.37987519 energy(sigma->0) = 960.35737954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2463697E+01 (-0.1257651E+01)
number of electron 135.9999992 magnetization -0.1002795
augmentation part -8.6932152 magnetization 0.8882042
Broyden mixing:
rms(total) = 0.16080E+02 rms(broyden)= 0.16080E+02
rms(prec ) = 0.16092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4680
1.2778 1.2778 1.0614 1.0614 0.9543 0.9543 0.9629 0.9629 0.7759 0.7759
0.7036 0.7036 0.6989 0.6989 0.5328 0.5328 0.6248 0.6248 0.3019 0.3019
0.4974 0.4974 0.1392 0.1086 0.1086 0.4043 0.4043 0.2366 0.2366 0.3469
0.3118 0.3118 0.1849 0.1849 0.2273 0.2273 0.0696 0.0696 0.0835 0.0835
0.0036 0.0257 0.0257 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2852.12817912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.76257514
PAW double counting = 1863714.09007797 -1863169.43321000
entropy T*S EENTRO = -0.01848809
eigenvalues EBANDS = -756.51254570
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.88243422 eV
energy without entropy = 957.90092231 energy(sigma->0) = 957.88859691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4252390E+00 (-0.2740698E+00)
number of electron 135.9999993 magnetization -0.1039107
augmentation part -8.6697635 magnetization 0.8485272
Broyden mixing:
rms(total) = 0.16075E+02 rms(broyden)= 0.16075E+02
rms(prec ) = 0.16087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4617
1.4082 1.1360 1.1360 0.9471 0.9471 0.6065 0.6065 0.5989 0.5989 0.6647
0.6647 0.6086 0.6086 0.6806 0.6806 0.6660 0.6660 0.6131 0.3752 0.3752
0.4859 0.4636 0.4636 0.3648 0.3648 0.3263 0.2850 0.2850 0.0903 0.0903
0.1246 0.1246 0.1195 0.1195 0.0592 0.0592 0.0376 0.0082 0.0082 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2852.07664187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.84530491
PAW double counting = 1863752.20806520 -1863207.54672604
entropy T*S EENTRO = -0.02206987
eigenvalues EBANDS = -756.90748155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.45719526 eV
energy without entropy = 957.47926512 energy(sigma->0) = 957.46455188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7274122E+01 (-0.1070756E+01)
number of electron 135.9999982 magnetization 0.2249983
augmentation part -8.4459793 magnetization -0.1344619
Broyden mixing:
rms(total) = 0.15614E+02 rms(broyden)= 0.15614E+02
rms(prec ) = 0.15631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4697
1.3673 1.1238 1.1238 0.9939 0.9939 0.6020 0.6020 0.8307 0.5946 0.5946
0.7084 0.7084 0.6568 0.6568 0.4433 0.4433 0.6542 0.6542 0.6245 0.5677
0.5677 0.4808 0.4666 0.4666 0.3158 0.3158 0.3036 0.3036 0.0975 0.0975
0.2488 0.1282 0.1282 0.1231 0.1231 0.0474 0.0474 0.0333 0.0131 0.0056
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2849.65039137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.56994159
PAW double counting = 1870242.16374190 -1869697.48488184
entropy T*S EENTRO = -0.00110549
eigenvalues EBANDS = -757.37345870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.73131721 eV
energy without entropy = 964.73242270 energy(sigma->0) = 964.73168571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1410802E+02 (-0.2118440E+01)
number of electron 136.0000008 magnetization 0.2194780
augmentation part -9.3056571 magnetization 0.9126160
Broyden mixing:
rms(total) = 0.16489E+02 rms(broyden)= 0.16488E+02
rms(prec ) = 0.16564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
1.3354 1.3354 1.2113 1.0174 1.0174 0.6989 0.6989 0.9460 0.6840 0.6840
0.6194 0.6194 0.6324 0.6324 0.6649 0.6649 0.6281 0.5923 0.5923 0.4917
0.4917 0.4733 0.4733 0.4184 0.4184 0.1030 0.1030 0.2027 0.2027 0.0915
0.0915 0.0108 0.0011 0.0123 0.0123 0.2746 0.2746 0.1558 0.1558 0.0826
0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2856.18400435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.12738864
PAW double counting = 1883605.07995597 -1883060.51348265
entropy T*S EENTRO = 0.01666637
eigenvalues EBANDS = -757.29580442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.62329659 eV
energy without entropy = 950.60663021 energy(sigma->0) = 950.61774113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2313111E+01 (-0.2151369E+00)
number of electron 136.0000008 magnetization 0.2242340
augmentation part -9.3232820 magnetization 1.1031447
Broyden mixing:
rms(total) = 0.16184E+02 rms(broyden)= 0.16184E+02
rms(prec ) = 0.16259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
1.6482 1.2222 1.2222 1.0261 1.0261 0.7318 0.7318 0.8322 0.8037 0.6571
0.6571 0.3807 0.3807 0.5876 0.5876 0.6825 0.6825 0.6180 0.6180 0.6151
0.6151 0.4594 0.4594 0.4876 0.4876 0.4671 0.0924 0.0924 0.0222 0.0222
0.0013 0.0276 0.0276 0.1085 0.1085 0.0471 0.1432 0.1432 0.3269 0.3269
0.2647 0.2647 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2854.41311379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.35353047
PAW double counting = 1885879.36098325 -1885334.73908789
entropy T*S EENTRO = 0.02916156
eigenvalues EBANDS = -757.59535946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.93640750 eV
energy without entropy = 952.90724594 energy(sigma->0) = 952.92668698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1687674E+01 (-0.1644933E+00)
number of electron 136.0000005 magnetization 0.2278045
augmentation part -9.2124662 magnetization 0.5426235
Broyden mixing:
rms(total) = 0.16152E+02 rms(broyden)= 0.16152E+02
rms(prec ) = 0.16209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
1.6629 1.2322 1.2322 1.0364 1.0364 0.6197 0.6197 0.7097 0.7097 0.8577
0.4702 0.4702 0.7692 0.6155 0.6155 0.6432 0.6432 0.6639 0.6639 0.6412
0.6163 0.4575 0.4575 0.4782 0.4782 0.4682 0.1104 0.1104 0.3604 0.3604
0.2813 0.1564 0.1564 0.2471 0.1580 0.1484 0.1484 0.0924 0.0924 0.0787
0.0112 0.0112 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.80905637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.57970677
PAW double counting = 1892396.48275730 -1891851.84911374
entropy T*S EENTRO = 0.00814321
eigenvalues EBANDS = -757.27629631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.62408162 eV
energy without entropy = 954.61593841 energy(sigma->0) = 954.62136721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3724030E+00 (-0.2056328E-01)
number of electron 136.0000007 magnetization -0.8833577
augmentation part -9.2777416 magnetization -0.2612747
Broyden mixing:
rms(total) = 0.16259E+02 rms(broyden)= 0.16259E+02
rms(prec ) = 0.16326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
1.5115 1.1895 1.1895 0.9979 0.9979 0.8326 0.8326 0.8140 0.8140 0.7188
0.7188 0.6139 0.6139 0.5316 0.5316 0.6540 0.6270 0.2964 0.2964 0.5139
0.5139 0.4025 0.4025 0.3558 0.3558 0.1548 0.1548 0.0541 0.0500 0.0500
0.0305 0.0017 0.1086 0.1086 0.0504 0.1636 0.1636 0.2075 0.3155 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2853.96238544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.73051614
PAW double counting = 1892005.95024093 -1891461.31569184
entropy T*S EENTRO = 0.01499264
eigenvalues EBANDS = -757.35231584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.25167861 eV
energy without entropy = 954.23668596 energy(sigma->0) = 954.24668106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3246112E+01 (-0.9302295E+01)
number of electron 135.9999993 magnetization -1.1441129
augmentation part -8.2041253 magnetization 0.0365675
Broyden mixing:
rms(total) = 0.16591E+02 rms(broyden)= 0.16591E+02
rms(prec ) = 0.16617E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
1.3427 1.2495 1.2495 1.0452 1.0452 0.8117 0.8117 0.7915 0.7915 0.8040
0.5283 0.5283 0.6068 0.6068 0.6758 0.6758 0.6687 0.2787 0.2787 0.5969
0.5141 0.5141 0.4010 0.4010 0.3579 0.3579 0.1690 0.1690 0.0449 0.0449
0.0527 0.0527 0.0020 0.0465 0.0465 0.1850 0.1850 0.0888 0.2049 0.2999
0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2842.51576044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.55486234
PAW double counting = 1892351.86274234 -1891807.16089731
entropy T*S EENTRO = 0.00372559
eigenvalues EBANDS = -770.27673543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.00556671 eV
energy without entropy = 951.00184112 energy(sigma->0) = 951.00432485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1206526E+01 (-0.3022705E+01)
number of electron 135.9999996 magnetization -1.4011734
augmentation part -8.1604825 magnetization -0.1106717
Broyden mixing:
rms(total) = 0.15773E+02 rms(broyden)= 0.15773E+02
rms(prec ) = 0.15800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
1.4292 1.2325 1.2325 1.0683 1.0683 0.8848 0.8848 0.9261 0.7404 0.7404
0.5081 0.5081 0.6509 0.6509 0.2947 0.2947 0.6966 0.6966 0.6775 0.1876
0.1876 0.1176 0.1176 0.0570 0.0486 0.0486 0.0294 0.0021 0.0394 0.1268
0.1268 0.4300 0.4300 0.5864 0.4972 0.4972 0.5068 0.2152 0.3274 0.3274
0.2958 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2851.33845182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.81723211
PAW double counting = 1861058.43048580 -1860513.92726707
entropy T*S EENTRO = -0.01549600
eigenvalues EBANDS = -760.76730010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.21209301 eV
energy without entropy = 952.22758901 energy(sigma->0) = 952.21725834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5955884E+01 (-0.5167705E+01)
number of electron 136.0000010 magnetization -1.5213734
augmentation part -9.3079358 magnetization -0.5489463
Broyden mixing:
rms(total) = 0.15347E+02 rms(broyden)= 0.15346E+02
rms(prec ) = 0.15434E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
1.4287 1.2716 1.2716 0.8718 0.8718 1.0071 1.0071 0.9672 0.7786 0.7786
0.7064 0.7064 0.4902 0.4902 0.3741 0.3741 0.7047 0.7047 0.0661 0.0661
0.0508 0.0508 0.0128 0.0080 0.0080 0.1981 0.1981 0.0877 0.1292 0.1292
0.1676 0.1676 0.6574 0.4388 0.4388 0.5948 0.4955 0.4955 0.5070 0.3222
0.3222 0.2981 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2865.85827470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.92142542
PAW double counting = 1867537.29954458 -1866993.01514522
entropy T*S EENTRO = 0.03951616
eigenvalues EBANDS = -747.02359273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.16797696 eV
energy without entropy = 958.12846080 energy(sigma->0) = 958.15480491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2601412E+00 (-0.5209054E+00)
number of electron 136.0000010 magnetization -1.5359117
augmentation part -9.3078416 magnetization -0.4820485
Broyden mixing:
rms(total) = 0.14900E+02 rms(broyden)= 0.14900E+02
rms(prec ) = 0.14992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
1.4562 1.2512 1.2512 0.8726 0.8726 1.0051 1.0051 0.8305 0.8305 0.9630
0.5767 0.5767 0.1915 0.3373 0.3373 0.7016 0.6809 0.6809 0.6661 0.6661
0.5996 0.4737 0.4737 0.5022 0.5022 0.2497 0.2497 0.1622 0.1622 0.0665
0.0529 0.0529 0.0444 0.0444 0.0066 0.0066 0.4930 0.1128 0.1128 0.1753
0.2905 0.3225 0.3225 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2865.91562047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.22000961
PAW double counting = 1865483.44231419 -1864939.14539878
entropy T*S EENTRO = 0.04289470
eigenvalues EBANDS = -747.42341615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.42811819 eV
energy without entropy = 958.38522349 energy(sigma->0) = 958.41381996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1395909E+00 (-0.3167888E-01)
number of electron 136.0000010 magnetization -1.1552820
augmentation part -9.3068696 magnetization -0.0890005
Broyden mixing:
rms(total) = 0.15057E+02 rms(broyden)= 0.15057E+02
rms(prec ) = 0.15148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
1.4742 1.2593 1.1935 1.1935 0.9310 0.9310 0.9026 0.9026 0.2117 0.2462
0.2462 0.6120 0.6120 0.5485 0.5485 0.7287 0.7287 0.0470 0.0470 0.0249
0.0249 0.0136 0.0119 0.0882 0.0882 0.2828 0.2828 0.5629 0.5629 0.3879
0.3879 0.5498 0.5192 0.4953 0.1399 0.4169 0.3334 0.3334 0.2245 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2865.93098547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.33219767
PAW double counting = 1865286.28804917 -1864741.99194377
entropy T*S EENTRO = 0.04367296
eigenvalues EBANDS = -747.43542223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.28852730 eV
energy without entropy = 958.24485434 energy(sigma->0) = 958.27396964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1206204E+02 (-0.3926112E+01)
number of electron 135.9999990 magnetization -0.4398803
augmentation part -9.5170073 magnetization -2.9086658
Broyden mixing:
rms(total) = 0.14054E+02 rms(broyden)= 0.14054E+02
rms(prec ) = 0.14223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
1.3058 1.3058 1.1993 1.1993 0.8710 0.8710 0.9701 0.9701 0.6998 0.6998
0.2195 0.7326 0.7326 0.5613 0.5613 0.2494 0.2494 0.5640 0.5640 0.0786
0.0372 0.0372 0.0265 0.0265 0.0009 0.3023 0.3023 0.2242 0.2242 0.5315
0.5315 0.4931 0.3931 0.3438 0.3438 0.3633 0.3633 0.2994 0.1940 0.0883
0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2891.35449561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.97967074
PAW double counting = 1897745.69791671 -1897201.70127084
entropy T*S EENTRO = 0.00590195
eigenvalues EBANDS = -743.08924886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.22648690 eV
energy without entropy = 946.22058495 energy(sigma->0) = 946.22451959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.7818019E+01 (-0.2329083E+01)
number of electron 135.9999990 magnetization -0.0788685
augmentation part -9.5447959 magnetization -1.3235896
Broyden mixing:
rms(total) = 0.11809E+02 rms(broyden)= 0.11809E+02
rms(prec ) = 0.12004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
1.5509 1.5509 1.1276 1.0946 1.0946 0.8326 0.8326 0.8780 0.8780 0.8269
0.8269 0.2207 0.7317 0.2180 0.2180 0.6566 0.5483 0.5483 0.1149 0.5603
0.5603 0.4761 0.4761 0.3083 0.3083 0.0440 0.0440 0.0179 0.0179 0.0023
0.0891 0.1432 0.1432 0.4926 0.3500 0.3500 0.4154 0.3486 0.3486 0.2148
0.2148 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2887.35107318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.47711820
PAW double counting = 1936289.38449254 -1935745.37056007
entropy T*S EENTRO = -0.00682797
eigenvalues EBANDS = -748.41779965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.40846778 eV
energy without entropy = 938.41529575 energy(sigma->0) = 938.41074377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8197008E+00 (-0.1128486E+01)
number of electron 135.9999990 magnetization -0.1624725
augmentation part -9.5447424 magnetization -1.8690247
Broyden mixing:
rms(total) = 0.12670E+02 rms(broyden)= 0.12670E+02
rms(prec ) = 0.12848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.5666 1.5666 1.3936 1.1124 1.1124 0.8825 0.8825 0.8726 0.8726 0.7973
0.7973 0.2242 0.5955 0.5955 0.7207 0.1987 0.1987 0.6535 0.3968 0.3968
0.1094 0.5511 0.5511 0.5056 0.5056 0.4897 0.3969 0.3969 0.0385 0.0385
0.0130 0.0130 0.0059 0.0941 0.0941 0.2176 0.2176 0.1887 0.1887 0.2281
0.4106 0.3533 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2883.06227694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.35610437
PAW double counting = 1961806.70883600 -1961262.64949517
entropy T*S EENTRO = 0.02910657
eigenvalues EBANDS = -750.72865340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.58876699 eV
energy without entropy = 937.55966042 energy(sigma->0) = 937.57906480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1203006E+01 (-0.1461283E+00)
number of electron 135.9999990 magnetization 0.1548901
augmentation part -9.5459209 magnetization -1.2637032
Broyden mixing:
rms(total) = 0.13853E+02 rms(broyden)= 0.13853E+02
rms(prec ) = 0.14015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
1.5791 1.5791 1.3787 1.1178 1.1178 0.8767 0.8767 0.8238 0.8238 0.5054
0.5054 0.7690 0.7690 0.2217 0.2526 0.2526 0.5739 0.5739 0.6363 0.6363
0.6727 0.5196 0.5196 0.5407 0.5407 0.3228 0.3228 0.4695 0.4695 0.4658
0.3750 0.2542 0.2542 0.2631 0.2152 0.1409 0.0870 0.0870 0.0402 0.0402
0.0339 0.0058 0.0058 0.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2883.31242154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.97697410
PAW double counting = 1947985.47194992 -1947441.39776206
entropy T*S EENTRO = 0.00726414
eigenvalues EBANDS = -750.05364924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.38576142 eV
energy without entropy = 936.37849728 energy(sigma->0) = 936.38334004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1958052E+01 (-0.5678096E+00)
number of electron 135.9999990 magnetization -0.4186752
augmentation part -9.5424012 magnetization -3.3484527
Broyden mixing:
rms(total) = 0.13769E+02 rms(broyden)= 0.13769E+02
rms(prec ) = 0.13925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
1.5959 1.4930 1.4930 0.8858 0.8858 1.0047 1.0047 0.6174 0.6174 0.6553
0.6553 0.7244 0.7244 0.7320 0.3392 0.3392 0.1724 0.1724 0.5597 0.5597
0.6219 0.1713 0.1713 0.3457 0.3457 0.0388 0.0325 0.0325 0.0101 0.0101
0.0754 0.5518 0.4816 0.4288 0.4288 0.3374 0.3374 0.2527 0.2527 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2875.78830188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.33975712
PAW double counting = 1958261.82657945 -1957717.62107440
entropy T*S EENTRO = 0.01006048
eigenvalues EBANDS = -752.39104767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.34381316 eV
energy without entropy = 938.33375268 energy(sigma->0) = 938.34045967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1449406E-01 (-0.2081892E+02)
number of electron 135.9999990 magnetization -0.6535183
augmentation part -9.4076176 magnetization -2.0762946
Broyden mixing:
rms(total) = 0.13685E+02 rms(broyden)= 0.13685E+02
rms(prec ) = 0.13921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
1.5774 1.5774 1.4487 1.0162 1.0162 0.8275 0.8275 0.6841 0.6841 0.7083
0.7083 0.7126 0.7126 0.6817 0.5906 0.5906 0.3329 0.3329 0.5879 0.4911
0.4911 0.4493 0.4493 0.4514 0.3287 0.3287 0.3799 0.1822 0.1822 0.1328
0.1328 0.2566 0.2566 0.2301 0.2301 0.0393 0.0303 0.0303 0.0248 0.0010
0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2898.91217050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.50009777
PAW double counting = 1928520.08481812 -1927976.32918698
entropy T*S EENTRO = -0.01686904
eigenvalues EBANDS = -758.64452902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.32931910 eV
energy without entropy = 938.34618814 energy(sigma->0) = 938.33494211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1063769E+02 (-0.1710300E+01)
number of electron 135.9999989 magnetization -0.6603434
augmentation part -9.4743904 magnetization -1.6452796
Broyden mixing:
rms(total) = 0.14300E+02 rms(broyden)= 0.14300E+02
rms(prec ) = 0.14502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.5746 1.5746 1.4487 1.0271 1.0271 0.8621 0.8621 0.5902 0.5902 0.7134
0.7134 0.7121 0.7121 0.7368 0.2115 0.6543 0.6543 0.4821 0.4821 0.1262
0.1747 0.1747 0.3295 0.3295 0.2471 0.2471 0.0238 0.0324 0.0324 0.0043
0.0043 0.0698 0.6070 0.4855 0.4855 0.4753 0.4753 0.4004 0.4004 0.2269
0.2269 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2900.61636698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.91883204
PAW double counting = 1913481.16988982 -1912937.48483469
entropy T*S EENTRO = -0.01959122
eigenvalues EBANDS = -758.08598685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.69163234 eV
energy without entropy = 927.71122356 energy(sigma->0) = 927.69816274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4789167E+00 (-0.9973484E-01)
number of electron 135.9999989 magnetization -0.8038665
augmentation part -9.4882091 magnetization -1.8599852
Broyden mixing:
rms(total) = 0.14247E+02 rms(broyden)= 0.14247E+02
rms(prec ) = 0.14450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
1.5619 1.5619 1.4385 1.0344 0.7686 0.7686 0.7995 0.7995 0.6405 0.6405
0.8258 0.8258 0.7112 0.7112 0.2644 0.6480 0.6284 0.6284 0.5239 0.5239
0.2318 0.2318 0.4785 0.4785 0.4155 0.4155 0.3308 0.3308 0.4145 0.4145
0.1001 0.1001 0.1225 0.1225 0.0439 0.0439 0.0123 0.0157 0.0157 0.1436
0.2563 0.2259 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2900.52302008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.31146261
PAW double counting = 1913154.25817076 -1912610.57357839
entropy T*S EENTRO = -0.02052598
eigenvalues EBANDS = -758.26422231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.21271567 eV
energy without entropy = 927.23324166 energy(sigma->0) = 927.21955767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4846790E+01 (-0.3126142E+00)
number of electron 135.9999989 magnetization -0.8043426
augmentation part -9.4688808 magnetization -0.8077398
Broyden mixing:
rms(total) = 0.14369E+02 rms(broyden)= 0.14369E+02
rms(prec ) = 0.14573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5012
1.5774 1.5774 1.4276 0.7780 0.7780 1.0134 0.8376 0.8376 0.7178 0.7178
0.8130 0.8130 0.7153 0.7153 0.2031 0.2031 0.6393 0.6393 0.6291 0.1778
0.1778 0.3274 0.3274 0.1009 0.1009 0.0104 0.0203 0.0203 0.0069 0.0902
0.0902 0.4996 0.4996 0.4401 0.4401 0.2509 0.2509 0.4748 0.4748 0.4177
0.4177 0.2772 0.2772 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2897.83578157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.67805757
PAW double counting = 1903602.39257286 -1903058.71048649
entropy T*S EENTRO = -0.00823820
eigenvalues EBANDS = -757.74785735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.05950598 eV
energy without entropy = 932.06774418 energy(sigma->0) = 932.06225205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2735446E-03 (-0.1330784E-01)
number of electron 135.9999989 magnetization -0.7586205
augmentation part -9.4711964 magnetization -0.7662720
Broyden mixing:
rms(total) = 0.14352E+02 rms(broyden)= 0.14352E+02
rms(prec ) = 0.14556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4794
1.5136 1.5136 1.3272 1.0270 1.0270 0.7050 0.7050 0.7859 0.7859 0.6642
0.6642 0.7323 0.6546 0.6546 0.4571 0.4571 0.2700 0.2700 0.1822 0.1822
0.5060 0.5060 0.3619 0.3619 0.1957 0.1957 0.4174 0.4174 0.3806 0.3157
0.3157 0.2402 0.1399 0.0919 0.0383 0.0373 0.0373 0.0268 0.0049 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2897.82559902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.68169989
PAW double counting = 1903587.77191174 -1903044.08971542
entropy T*S EENTRO = -0.00808787
eigenvalues EBANDS = -757.75438431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.05977953 eV
energy without entropy = 932.06786740 energy(sigma->0) = 932.06247548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5195340E+00 (-0.1724531E+01)
number of electron 135.9999989 magnetization -0.7703134
augmentation part -9.3762693 magnetization -0.8339598
Broyden mixing:
rms(total) = 0.14073E+02 rms(broyden)= 0.14073E+02
rms(prec ) = 0.14384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4776
1.5096 1.5096 1.3396 1.0297 1.0297 0.7135 0.7135 0.7822 0.7822 0.6644
0.6644 0.6990 0.6610 0.6610 0.1914 0.1914 0.5472 0.5472 0.2345 0.2345
0.3455 0.3455 0.5070 0.4630 0.4630 0.3301 0.3301 0.4020 0.3778 0.3252
0.1925 0.1925 0.2198 0.0473 0.0473 0.0183 0.0265 0.0077 0.0077 0.1016
0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2905.80360467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.36687620
PAW double counting = 1911110.62553236 -1910567.10098289
entropy T*S EENTRO = -0.02340569
eigenvalues EBANDS = -763.43777167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.54024554 eV
energy without entropy = 931.56365123 energy(sigma->0) = 931.54804744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2226011E+01 (-0.1054662E+00)
number of electron 135.9999989 magnetization -0.7661628
augmentation part -9.3748790 magnetization -0.5732192
Broyden mixing:
rms(total) = 0.14575E+02 rms(broyden)= 0.14575E+02
rms(prec ) = 0.14873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
1.5077 1.5077 1.3301 1.1375 0.7476 0.7476 0.8873 0.7811 0.7811 0.6590
0.6590 0.6813 0.6813 0.6434 0.6434 0.2016 0.2016 0.6255 0.2276 0.2276
0.4169 0.4169 0.5073 0.3822 0.3822 0.3062 0.3062 0.0667 0.1309 0.1309
0.0353 0.0353 0.0076 0.0076 0.0273 0.0912 0.1244 0.2143 0.4716 0.3381
0.4017 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2905.39890110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.19696233
PAW double counting = 1912178.34125773 -1911634.98462827
entropy T*S EENTRO = -0.02444195
eigenvalues EBANDS = -764.06944410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.31423427 eV
energy without entropy = 929.33867622 energy(sigma->0) = 929.32238159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4688389E+00 (-0.2287411E-01)
number of electron 135.9999989 magnetization -0.7758934
augmentation part -9.3763090 magnetization -0.6742341
Broyden mixing:
rms(total) = 0.14670E+02 rms(broyden)= 0.14670E+02
rms(prec ) = 0.14966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.5116 1.5116 1.2702 1.2702 0.9437 0.9437 1.0628 0.3824 0.3824 0.8501
0.5946 0.5946 0.5123 0.5123 0.6052 0.6052 0.6460 0.6460 0.6559 0.6559
0.5913 0.1394 0.2975 0.2975 0.1825 0.1825 0.0920 0.0920 0.0523 0.0523
0.0053 0.0053 0.0220 0.0848 0.3104 0.3104 0.1626 0.2106 0.4800 0.4800
0.4230 0.3423 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2905.40031017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.26329276
PAW double counting = 1913556.49667476 -1913013.06316527
entropy T*S EENTRO = -0.02520180
eigenvalues EBANDS = -763.60898589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.78307316 eV
energy without entropy = 929.80827496 energy(sigma->0) = 929.79147376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.5064930E+01 (-0.4490810E+00)
number of electron 135.9999989 magnetization -0.8408753
augmentation part -9.3556029 magnetization -0.4125609
Broyden mixing:
rms(total) = 0.14840E+02 rms(broyden)= 0.14840E+02
rms(prec ) = 0.15154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
1.5397 1.5397 1.2529 1.2529 1.2229 1.2229 0.6208 0.6208 0.4312 0.4312
0.9057 0.7698 0.7698 0.5100 0.5100 0.6318 0.6318 0.6505 0.6505 0.6453
0.6453 0.4878 0.4878 0.1113 0.1113 0.0874 0.2979 0.2979 0.1640 0.1640
0.0541 0.0541 0.0040 0.0040 0.0173 0.0844 0.5200 0.1702 0.2084 0.4065
0.4065 0.3265 0.3265 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2907.09228230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.72710414
PAW double counting = 1914147.31762054 -1913604.46674589
entropy T*S EENTRO = -0.01556667
eigenvalues EBANDS = -765.94513265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.71814319 eV
energy without entropy = 924.73370986 energy(sigma->0) = 924.72333208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3055110E+01 (-0.2047808E+01)
number of electron 135.9999990 magnetization -0.6448768
augmentation part -9.3534352 magnetization 1.2881072
Broyden mixing:
rms(total) = 0.14530E+02 rms(broyden)= 0.14530E+02
rms(prec ) = 0.14860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
1.5411 1.5411 1.4173 1.4173 1.1555 0.9105 0.9105 0.8064 0.8064 0.4493
0.4493 0.6118 0.6118 0.4653 0.4653 0.6182 0.6182 0.5709 0.5709 0.4447
0.4447 0.1906 0.1906 0.4021 0.4021 0.1267 0.0870 0.0870 0.3887 0.3887
0.3745 0.0253 0.0253 0.0026 0.0071 0.0779 0.1832 0.1832 0.1683 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2910.15752904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.18720669
PAW double counting = 1891698.14919206 -1891156.58535597
entropy T*S EENTRO = -0.05279105
eigenvalues EBANDS = -768.15063014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.66303347 eV
energy without entropy = 921.71582452 energy(sigma->0) = 921.68063049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.8347916E+01 (-0.1927026E+01)
number of electron 135.9999990 magnetization -0.3825942
augmentation part -9.4162163 magnetization 2.0229752
Broyden mixing:
rms(total) = 0.13553E+02 rms(broyden)= 0.13553E+02
rms(prec ) = 0.13876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
1.5357 1.5357 1.4161 1.4161 1.0161 1.0161 1.1336 0.8155 0.8155 0.4844
0.4844 0.4331 0.4331 0.5901 0.5901 0.5942 0.5942 0.6036 0.6036 0.5464
0.5464 0.4384 0.4384 0.3960 0.3960 0.2131 0.2131 0.1190 0.0872 0.0872
0.0009 0.0204 0.0204 0.0227 0.0637 0.1997 0.1997 0.2565 0.2565 0.2197
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2907.97178620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.23573378
PAW double counting = 1871692.69307253 -1871151.47631269
entropy T*S EENTRO = -0.00414660
eigenvalues EBANDS = -766.33733009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 913.31511747 eV
energy without entropy = 913.31926407 energy(sigma->0) = 913.31649967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3938009E+01 (-0.6951615E+00)
number of electron 135.9999991 magnetization -0.9828709
augmentation part -9.4288374 magnetization 1.3100904
Broyden mixing:
rms(total) = 0.13798E+02 rms(broyden)= 0.13798E+02
rms(prec ) = 0.14131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
1.5784 1.5784 1.4195 1.4195 1.1065 0.4992 0.4992 0.7292 0.7292 0.8605
0.8605 0.7868 0.7868 0.2718 0.5131 0.5131 0.6001 0.6001 0.6074 0.6019
0.6019 0.4234 0.4234 0.4341 0.4341 0.3913 0.3913 0.1736 0.1736 0.1151
0.0707 0.0707 0.0026 0.0026 0.0385 0.0385 0.0809 0.2341 0.2341 0.2013
0.2331 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2908.83394595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.05810152
PAW double counting = 1866403.50443276 -1865862.72182743
entropy T*S EENTRO = -0.02323025
eigenvalues EBANDS = -770.13757346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.37710845 eV
energy without entropy = 909.40033870 energy(sigma->0) = 909.38485187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1124588E+02 (-0.4336632E+00)
number of electron 135.9999990 magnetization -0.4954116
augmentation part -9.4415470 magnetization 1.8624127
Broyden mixing:
rms(total) = 0.13869E+02 rms(broyden)= 0.13869E+02
rms(prec ) = 0.14187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.5113 1.5113 1.4326 1.4326 0.8179 0.8179 1.0872 0.9188 0.9188 0.7000
0.7000 0.8076 0.8076 0.2517 0.2517 0.6435 0.6435 0.5235 0.5235 0.6236
0.5764 0.5764 0.4579 0.4579 0.1159 0.4305 0.4305 0.3926 0.3926 0.2957
0.2957 0.0559 0.0370 0.0262 0.0088 0.0076 0.0855 0.0855 0.0809 0.2366
0.2366 0.2313 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2904.19902005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.82986900
PAW double counting = 1859063.16449361 -1858522.30878801
entropy T*S EENTRO = -0.02727838
eigenvalues EBANDS = -764.82390242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.62299005 eV
energy without entropy = 920.65026843 energy(sigma->0) = 920.63208285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.3197758E+01 (-0.3068008E+00)
number of electron 135.9999990 magnetization 1.5902611
augmentation part -9.4364412 magnetization 4.0888067
Broyden mixing:
rms(total) = 0.13662E+02 rms(broyden)= 0.13662E+02
rms(prec ) = 0.13988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
1.4375 1.4375 1.5334 1.5334 1.4278 1.4278 1.0906 0.9255 0.9255 0.5959
0.5959 0.7739 0.7739 0.6526 0.6526 0.5874 0.5874 0.6417 0.5713 0.5713
0.2238 0.2238 0.3946 0.3946 0.1147 0.0776 0.0776 0.3270 0.3270 0.4251
0.4251 0.4675 0.4065 0.4065 0.0021 0.0119 0.0119 0.0565 0.0927 0.1574
0.1574 0.2508 0.2508 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2907.63636557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.64148132
PAW double counting = 1852326.03364016 -1851785.32662407
entropy T*S EENTRO = -0.01302288
eigenvalues EBANDS = -766.63826880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 917.42523182 eV
energy without entropy = 917.43825470 energy(sigma->0) = 917.42957278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1077460E+02 (-0.2992891E+01)
number of electron 135.9999991 magnetization 2.3712441
augmentation part -9.3339717 magnetization 3.4806375
Broyden mixing:
rms(total) = 0.13923E+02 rms(broyden)= 0.13923E+02
rms(prec ) = 0.14353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
1.6297 1.6297 1.4403 1.4403 1.4331 1.1116 1.1116 0.8139 0.8139 0.5012
0.5012 0.6994 0.6287 0.6287 0.6086 0.6086 0.4247 0.4247 0.4959 0.4959
0.0930 0.0930 0.0780 0.1374 0.1374 0.0030 0.0030 0.0674 0.0674 0.0283
0.0882 0.4372 0.4372 0.3469 0.3469 0.4483 0.4283 0.2817 0.2433 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2909.97783885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.73288548
PAW double counting = 1856917.08433823 -1856376.47303291
entropy T*S EENTRO = -0.01654485
eigenvalues EBANDS = -774.88075668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.65063376 eV
energy without entropy = 906.66717861 energy(sigma->0) = 906.65614871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2183619E+01 (-0.5583300E+01)
number of electron 135.9999992 magnetization 2.4661297
augmentation part -9.4268177 magnetization 2.9180382
Broyden mixing:
rms(total) = 0.13510E+02 rms(broyden)= 0.13510E+02
rms(prec ) = 0.13855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
1.5943 1.5943 1.4969 1.4969 1.4344 1.0393 1.0393 0.9131 0.7874 0.7874
0.5428 0.5428 0.6695 0.6695 0.6945 0.5196 0.5196 0.5656 0.3716 0.3716
0.2147 0.2147 0.4566 0.4566 0.4673 0.4154 0.4154 0.0994 0.3749 0.3004
0.3004 0.2719 0.2248 0.0567 0.0567 0.0978 0.0619 0.0619 0.0042 0.0021
0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2895.14513806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.62372342
PAW double counting = 1871318.73828786 -1870778.18488167
entropy T*S EENTRO = -0.01224736
eigenvalues EBANDS = -773.58539898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.83425266 eV
energy without entropy = 908.84650002 energy(sigma->0) = 908.83833511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4179868E+01 (-0.1765013E+01)
number of electron 135.9999992 magnetization 3.2835971
augmentation part -9.4558733 magnetization 1.8614080
Broyden mixing:
rms(total) = 0.13089E+02 rms(broyden)= 0.13089E+02
rms(prec ) = 0.13410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5490
1.5707 1.5707 1.5240 1.5240 1.4299 1.0430 1.0430 0.7345 0.7345 0.8766
0.8225 0.8225 0.6577 0.6577 0.4268 0.4268 0.6938 0.5234 0.5234 0.1086
0.2512 0.2512 0.5684 0.4502 0.4502 0.4256 0.4256 0.4521 0.4521 0.0380
0.0380 0.0077 0.0014 0.0122 0.0122 0.0649 0.0863 0.2450 0.2450 0.2708
0.2708 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2894.79448736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.12684008
PAW double counting = 1899089.35019429 -1898548.15122768
entropy T*S EENTRO = -0.01926925
eigenvalues EBANDS = -771.25133906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.65438515 eV
energy without entropy = 904.67365440 energy(sigma->0) = 904.66080824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2211194E+01 (-0.1282641E+01)
number of electron 135.9999992 magnetization 4.2745964
augmentation part -9.4507790 magnetization 2.3280360
Broyden mixing:
rms(total) = 0.12975E+02 rms(broyden)= 0.12975E+02
rms(prec ) = 0.13307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5714
1.5105 1.5105 1.3646 1.3646 1.5503 1.4606 1.4606 1.0805 1.0805 0.7979
0.7979 0.5043 0.5043 0.1223 0.2080 0.2080 0.7242 0.6927 0.4444 0.4444
0.5288 0.5288 0.0415 0.0415 0.0044 0.0019 0.0162 0.0476 0.0476 0.0880
0.5766 0.5766 0.5112 0.5112 0.4457 0.4457 0.4255 0.3877 0.3877 0.2727
0.2727 0.2596 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2897.51800383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.84425773
PAW double counting = 1905403.85348090 -1904862.02604502
entropy T*S EENTRO = 0.01581072
eigenvalues EBANDS = -772.26276015
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.86557918 eV
energy without entropy = 906.84976846 energy(sigma->0) = 906.86030894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5312622E+01 (-0.7982860E+00)
number of electron 135.9999992 magnetization 4.7874060
augmentation part -9.4380306 magnetization 2.3339106
Broyden mixing:
rms(total) = 0.12063E+02 rms(broyden)= 0.12063E+02
rms(prec ) = 0.12415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
1.5062 1.5062 1.5663 1.5663 1.6010 1.3813 1.3813 1.0880 1.0880 0.8058
0.8058 0.5055 0.5055 0.7827 0.6911 0.1166 0.2134 0.2134 0.5880 0.5880
0.5675 0.5675 0.4510 0.4510 0.0348 0.0348 0.0258 0.0258 0.0031 0.0031
0.0790 0.1060 0.1421 0.5298 0.5059 0.4419 0.4419 0.3785 0.3785 0.4592
0.3641 0.3641 0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2900.17650655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.75220273
PAW double counting = 1923881.83394698 -1923339.22194174
entropy T*S EENTRO = -0.00538166
eigenvalues EBANDS = -768.14706749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 912.17820111 eV
energy without entropy = 912.18358276 energy(sigma->0) = 912.17999499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2048903E+01 (-0.8080973E+00)
number of electron 135.9999991 magnetization 6.1671405
augmentation part -9.5337320 magnetization 4.3329940
Broyden mixing:
rms(total) = 0.11639E+02 rms(broyden)= 0.11639E+02
rms(prec ) = 0.11901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
1.3457 1.3457 1.5755 1.5755 1.4288 1.4288 1.3005 1.0442 0.6801 0.6801
0.7547 0.7547 0.4983 0.4983 0.6500 0.5940 0.5940 0.1377 0.2529 0.2529
0.5019 0.5019 0.5481 0.4866 0.4866 0.3691 0.3691 0.3731 0.2833 0.2833
0.2211 0.2211 0.0884 0.0884 0.1289 0.0447 0.0459 0.0068 0.0157 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2898.14519659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.87855998
PAW double counting = 1935591.38931923 -1935048.63117814
entropy T*S EENTRO = -0.01657296
eigenvalues EBANDS = -766.13806176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.22710411 eV
energy without entropy = 914.24367706 energy(sigma->0) = 914.23262843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3063770E+02 (-0.9598169E+01)
number of electron 135.9999992 magnetization 7.0515487
augmentation part -9.5627795 magnetization 3.8016309
Broyden mixing:
rms(total) = 0.10937E+02 rms(broyden)= 0.10937E+02
rms(prec ) = 0.11210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5575
1.5901 1.5901 1.3989 1.3989 1.2699 1.2699 1.1415 1.1415 0.6828 0.6828
0.7627 0.7627 0.6157 0.6157 0.6544 0.6093 0.6093 0.2832 0.2832 0.5159
0.5159 0.5379 0.5379 0.1370 0.4863 0.1345 0.1345 0.4105 0.4105 0.3717
0.2828 0.2828 0.2190 0.0419 0.1309 0.1309 0.0935 0.0935 0.0126 0.0112
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2885.91860045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.69009155
PAW double counting = 2024150.40582826 -2023606.66856151
entropy T*S EENTRO = -0.00040716
eigenvalues EBANDS = -764.91071852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.86480337 eV
energy without entropy = 944.86521054 energy(sigma->0) = 944.86493910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4935221E+01 (-0.2575775E+01)
number of electron 135.9999992 magnetization 7.2640450
augmentation part -9.4800043 magnetization 3.4066471
Broyden mixing:
rms(total) = 0.13473E+02 rms(broyden)= 0.13473E+02
rms(prec ) = 0.13786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
1.5948 1.5948 1.2905 1.2905 1.3558 1.3558 1.1377 1.1377 0.7815 0.7815
0.7757 0.7757 0.6365 0.6365 0.2879 0.2879 0.6529 0.6035 0.6035 0.5106
0.5106 0.5336 0.5336 0.4851 0.4136 0.3729 0.3729 0.2802 0.2802 0.2934
0.2934 0.1844 0.1844 0.0842 0.0842 0.0632 0.0632 0.1339 0.0439 0.0123
0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2884.30349722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.49115749
PAW double counting = 2029599.66159490 -2029056.89456444
entropy T*S EENTRO = -0.03140516
eigenvalues EBANDS = -765.78830071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.80002418 eV
energy without entropy = 949.83142934 energy(sigma->0) = 949.81049256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.2779264E+01 (-0.1737422E+00)
number of electron 135.9999992 magnetization 7.8271595
augmentation part -9.4836410 magnetization 3.6595731
Broyden mixing:
rms(total) = 0.13700E+02 rms(broyden)= 0.13700E+02
rms(prec ) = 0.14009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.6146 1.6146 1.3152 1.3152 1.3350 1.3350 1.2806 1.0325 0.7497 0.7497
0.7972 0.7071 0.7071 0.2336 0.6703 0.6703 0.5131 0.5131 0.5474 0.5474
0.1446 0.2363 0.2363 0.4993 0.4993 0.5023 0.5023 0.4696 0.3935 0.3935
0.3175 0.2741 0.2741 0.1387 0.1387 0.1702 0.1702 0.0480 0.1142 0.0456
0.0115 0.0096 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2884.71344108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.17196311
PAW double counting = 2031433.33305857 -2030890.56056708
entropy T*S EENTRO = -0.04224828
eigenvalues EBANDS = -764.91290524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.57928807 eV
energy without entropy = 952.62153635 energy(sigma->0) = 952.59337083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.6484852E+01 (-0.4487948E+00)
number of electron 135.9999992 magnetization 7.6031741
augmentation part -9.4946674 magnetization 3.5562467
Broyden mixing:
rms(total) = 0.12713E+02 rms(broyden)= 0.12712E+02
rms(prec ) = 0.13032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5498
1.6232 1.6232 1.3046 1.3046 1.3544 1.3544 1.1367 1.0871 0.8105 0.8105
0.1916 0.1916 0.2012 0.2012 0.7973 0.6963 0.6963 0.6049 0.6049 0.6262
0.6262 0.5054 0.5054 0.2809 0.2809 0.5401 0.5401 0.5047 0.5047 0.4104
0.4104 0.3997 0.0617 0.2717 0.2717 0.2856 0.1190 0.1190 0.1306 0.1306
0.0516 0.0051 0.0121 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2883.09308627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.93688927
PAW double counting = 2033109.74100446 -2032567.04715203
entropy T*S EENTRO = -0.02540880
eigenvalues EBANDS = -765.22168280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.06413959 eV
energy without entropy = 959.08954839 energy(sigma->0) = 959.07260919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5554555E+01 (-0.1700410E+00)
number of electron 135.9999992 magnetization 8.4256567
augmentation part -9.4931904 magnetization 4.2967498
Broyden mixing:
rms(total) = 0.13147E+02 rms(broyden)= 0.13147E+02
rms(prec ) = 0.13455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.3788 1.3788 1.5067 1.1669 1.1669 1.1767 0.8253 0.8253 0.8460 0.8460
0.8305 0.8305 0.4885 0.4885 0.2359 0.2359 0.4812 0.4812 0.5307 0.5307
0.0926 0.1263 0.1263 0.0605 0.0605 0.0213 0.0011 0.5827 0.5305 0.5305
0.2919 0.2919 0.1276 0.1525 0.2601 0.2601 0.4624 0.4624 0.4613 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2880.99127702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.52057029
PAW double counting = 2036390.52963527 -2035848.05282718
entropy T*S EENTRO = -0.03667481
eigenvalues EBANDS = -765.06605611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.50958414 eV
energy without entropy = 953.54625895 energy(sigma->0) = 953.52180908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.3040497E+02 (-0.2324931E+01)
number of electron 135.9999991 magnetization 8.3266813
augmentation part -9.5182801 magnetization 4.2749787
Broyden mixing:
rms(total) = 0.12003E+02 rms(broyden)= 0.12003E+02
rms(prec ) = 0.12236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.4721 1.3653 1.3653 1.2308 1.2308 1.0675 0.8116 0.8116 0.9189 0.9189
0.2168 0.8256 0.8256 0.2531 0.2531 0.5294 0.5294 0.0804 0.0285 0.0129
0.0013 0.0650 0.0650 0.5469 0.5469 0.4168 0.4168 0.3248 0.3248 0.1285
0.1736 0.2726 0.2726 0.6227 0.5348 0.5348 0.4960 0.4383 0.4383 0.4565
0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 493.55956660
-Hartree energ DENC = -2874.39021488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.41379919
PAW double counting = 2073963.60360333 -2073419.70182265
entropy T*S EENTRO = -0.02864809
eigenvalues EBANDS = -754.80192002
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 983.91455280 eV
energy without entropy = 983.94320090 energy(sigma->0) = 983.92410217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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