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 2024.09.02 04:40:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 36*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 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.784 0.485 0.142- 19 2.41 24 2.58
2 0.788 0.200 0.414- 4 2.37 13 2.39
3 0.021 0.558 0.274- 8 2.31 17 2.58
4 0.028 0.216 0.279- 2 2.37 18 2.53
5 0.889 0.369 0.245- 6 2.09
6 0.917 0.430 0.402- 5 2.09 8 2.29 24 2.36 15 2.64
7 0.252 0.387 0.217- 23 2.14 8 2.20 29 2.57
8 0.189 0.469 0.348- 7 2.20 6 2.29 3 2.31 29 2.37
9 0.082 0.454 0.629- 15 0.32 11 2.49
10 0.850 0.492 0.875- 14 1.55 16 2.30 32 2.45
11 0.345 0.515 0.705- 35 0.75 25 2.00 32 2.01 31 2.15 22 2.28 9 2.49
12 0.313 0.363 0.799- 28 0.97 21 2.19 30 2.32
13 0.863 0.305 0.514- 2 2.39
14 0.826 0.414 0.868- 10 1.55
15 0.077 0.439 0.617- 9 0.32 6 2.64
16 0.147 0.479 0.900- 30 2.08 10 2.30 17 2.37
17 0.223 0.511 0.104- 16 2.37 19 2.41 30 2.51 3 2.58
18 0.242 0.225 0.456- 20 2.12 4 2.53
19 0.506 0.537 0.190- 17 2.41 1 2.41 24 2.59
20 0.482 0.267 0.396- 18 2.12 29 2.54
21 0.406 0.319 0.973- 12 2.19 30 2.43 28 2.63
22 0.464 0.550 0.523- 36 0.87 25 1.22 27 1.71 31 1.77 11 2.28
23 0.527 0.371 0.239- 24 1.95 7 2.14
24 0.625 0.445 0.338- 23 1.95 6 2.36 1 2.58 19 2.59
25 0.530 0.502 0.576- 36 0.44 31 0.59 22 1.22 35 1.34 34 1.61 27 1.65 11 2.00 32 2.64
26 0.376 0.173 0.860-
27 0.644 0.571 0.608- 25 1.65 36 1.69 22 1.71 31 2.09
28 0.415 0.369 0.748- 12 0.97 37 1.69 30 2.61 21 2.63 32 2.65
29 0.306 0.373 0.450- 8 2.37 20 2.54 7 2.57
30 0.392 0.442 0.949- 32 2.04 16 2.08 12 2.32 21 2.43 17 2.51 28 2.61
31 0.543 0.473 0.586- 25 0.59 36 0.93 35 1.42 34 1.63 22 1.77 27 2.09 11 2.15 32 2.53
32 0.540 0.489 0.818- 11 2.01 30 2.04 10 2.45 31 2.53 25 2.64 28 2.65
33 0.389 0.674 0.547-
34 0.334 0.474 0.556- 25 1.61 31 1.63
35 0.423 0.499 0.674- 11 0.75 25 1.34 31 1.42
36 0.515 0.512 0.542- 25 0.44 22 0.87 31 0.93 27 1.69
37 0.481 0.375 0.599- 28 1.69
-----------------------------------------------------------------------------
| |
| 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)
0.784071250 0.485399110 0.141956810
0.788253510 0.200497070 0.414073710
0.021202440 0.557755710 0.274313320
0.028474000 0.215966450 0.278659050
0.888764740 0.369176220 0.245418170
0.917144170 0.430048710 0.401720550
0.252370640 0.387316010 0.217441390
0.188509020 0.468847930 0.348279340
0.081830040 0.453700950 0.629007410
0.850366670 0.491660300 0.875292540
0.344819440 0.514836680 0.704574360
0.313212730 0.363297810 0.799395310
0.862950190 0.304739200 0.513553340
0.825614550 0.413538970 0.867848490
0.076588720 0.439111930 0.617452200
0.147133560 0.479074730 0.899624130
0.222962660 0.511109680 0.103690040
0.241766620 0.224961690 0.456445030
0.505860830 0.536730780 0.189701370
0.481659090 0.266873520 0.396494780
0.405893210 0.319076310 0.972938210
0.464345870 0.550259630 0.522664280
0.527268800 0.370896220 0.239138090
0.624834010 0.444533820 0.337952750
0.530318570 0.501983450 0.576412740
0.375876940 0.172639810 0.860466760
0.643961720 0.570838950 0.607778000
0.414941750 0.369431020 0.747755660
0.306355340 0.372537660 0.449571870
0.391687630 0.442001840 0.949171650
0.543003060 0.473069960 0.586442910
0.540368010 0.488542510 0.818482720
0.388507500 0.673784810 0.546703120
0.334279500 0.474381800 0.556019120
0.422973600 0.499301850 0.673831520
0.514802250 0.511880100 0.541508190
0.480872860 0.375402420 0.599006010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 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 4
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 = 644.9 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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
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 19
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)
0.78407125 0.48539911 0.14195681
0.78825351 0.20049707 0.41407371
0.02120244 0.55775571 0.27431332
0.02847400 0.21596645 0.27865905
0.88876474 0.36917622 0.24541817
0.91714417 0.43004871 0.40172055
0.25237064 0.38731601 0.21744139
0.18850902 0.46884793 0.34827934
0.08183004 0.45370095 0.62900741
0.85036667 0.49166030 0.87529254
0.34481944 0.51483668 0.70457436
0.31321273 0.36329781 0.79939531
0.86295019 0.30473920 0.51355334
0.82561455 0.41353897 0.86784849
0.07658872 0.43911193 0.61745220
0.14713356 0.47907473 0.89962413
0.22296266 0.51110968 0.10369004
0.24176662 0.22496169 0.45644503
0.50586083 0.53673078 0.18970137
0.48165909 0.26687352 0.39649478
0.40589321 0.31907631 0.97293821
0.46434587 0.55025963 0.52266428
0.52726880 0.37089622 0.23913809
0.62483401 0.44453382 0.33795275
0.53031857 0.50198345 0.57641274
0.37587694 0.17263981 0.86046676
0.64396172 0.57083895 0.60777800
0.41494175 0.36943102 0.74775566
0.30635534 0.37253766 0.44957187
0.39168763 0.44200184 0.94917165
0.54300306 0.47306996 0.58644291
0.54036801 0.48854251 0.81848272
0.38850750 0.67378481 0.54670312
0.33427950 0.47438180 0.55601912
0.42297360 0.49930185 0.67383152
0.51480225 0.51188010 0.54150819
0.48087286 0.37540242 0.59900601
position of ions in cartesian coordinates (Angst):
6.00841640 9.54445124 1.53842286
6.04046547 3.94239394 4.48742445
0.16247642 10.96720630 2.97280477
0.21819911 4.24656990 3.01990058
6.81069308 7.25914893 2.65966052
7.02816749 8.45609079 4.35355005
1.93394145 7.61583344 2.35646888
1.44456347 9.21900373 3.77439376
0.62707178 8.92116715 6.81671684
6.51644483 9.66756564 9.48577283
2.64238585 10.12328512 7.63565553
2.40018047 7.14356117 8.66325482
6.61287360 5.99211736 5.56551107
6.32676686 8.13145812 9.40509973
0.58690702 8.63430179 6.69149003
1.12749918 9.42009432 9.74946060
1.70858516 10.05000075 1.12371592
1.85268179 4.42344421 4.94661347
3.87646213 10.55379100 2.05584307
3.69100177 5.24756071 4.29691702
3.11040026 6.27402939 10.54398435
3.55832884 10.81981013 5.66424870
4.04051354 7.29296946 2.59160166
4.78816550 8.74091296 3.66248182
4.06388423 9.87055078 6.24673473
2.88038258 3.39463385 9.32510200
4.93474306 11.22446336 6.58664821
3.17974012 7.26415909 8.10362250
2.34763161 7.32524526 4.87212724
3.00154148 8.69112638 10.28641996
4.16108675 9.30202193 6.35543429
4.14089410 9.60626023 8.87011004
2.97717182 13.24869810 5.92476385
2.56161724 9.32781677 6.02572377
3.24128899 9.81782221 7.30248738
3.94498112 10.06514959 5.86846505
3.68497681 7.38157532 6.49158387
--------------------------------------------------------------------------------------------------------
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 590068. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3142. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 334291. 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 1127
Maximum index for augmentation-charges 4146 (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 : 1496
total energy-change (2. order) : 0.1712905E+04 (-0.4049248E+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 = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -12819.48964870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.01371293
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01040341
eigenvalues EBANDS = -256.38541752
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1712.90542686 eV
energy without entropy = 1712.89502344 energy(sigma->0) = 1712.90195905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.8498208E+03 (-0.8201575E+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 = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -12819.48964870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.01371293
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.00352962
eigenvalues EBANDS = -1106.19933090
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 863.08463968 eV
energy without entropy = 863.08111006 energy(sigma->0) = 863.08346314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1765798E+03 (-0.1685149E+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 = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -12819.48964870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.01371293
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.00352381
eigenvalues EBANDS = -1282.77908628
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.50487849 eV
energy without entropy = 686.50135468 energy(sigma->0) = 686.50370389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2548564E+02 (-0.2455871E+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 = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -12819.48964870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.01371293
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01862902
eigenvalues EBANDS = -1308.24257415
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.01923780 eV
energy without entropy = 661.03786682 energy(sigma->0) = 661.02544747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2154815E+01 (-0.2103765E+01)
number of electron 135.9999980 magnetization 0.0930957
augmentation part -8.9695963 magnetization 0.0806271
Broyden mixing:
rms(total) = 0.19100E+03 rms(broyden)= 0.19100E+03
rms(prec ) = 0.19106E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -12819.48964870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.01371293
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01457624
eigenvalues EBANDS = -1310.40144192
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.86442280 eV
energy without entropy = 658.87899904 energy(sigma->0) = 658.86928155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.4194354E+02 (-0.1642092E+03)
number of electron 135.9999997 magnetization 0.0225312
augmentation part -7.4164489 magnetization 0.5177564
Broyden mixing:
rms(total) = 0.41633E+02 rms(broyden)= 0.41633E+02
rms(prec ) = 0.41886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13317.17308533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.51581031
PAW double counting = 3724064.14180628 -3723507.97713786
entropy T*S EENTRO = 0.00250404
eigenvalues EBANDS = -773.07400654
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.80796097 eV
energy without entropy = 700.80545694 energy(sigma->0) = 700.80712629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) : 0.8102138E+02 (-0.4073311E+02)
number of electron 135.9999984 magnetization 0.0241883
augmentation part -8.1755914 magnetization -0.0687038
Broyden mixing:
rms(total) = 0.29237E+02 rms(broyden)= 0.29236E+02
rms(prec ) = 0.29309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
0.9547 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13037.61382682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.30490491
PAW double counting = 2746454.37470600 -2745898.61736639
entropy T*S EENTRO = -0.01323075
eigenvalues EBANDS = -972.39972630
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 781.82934152 eV
energy without entropy = 781.84257228 energy(sigma->0) = 781.83375177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5330087E+01 (-0.1460428E+02)
number of electron 135.9999983 magnetization 0.0233743
augmentation part -8.2597401 magnetization -0.0379991
Broyden mixing:
rms(total) = 0.38682E+02 rms(broyden)= 0.38682E+02
rms(prec ) = 0.38697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
0.9756 0.3964 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13112.07176501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.38923744
PAW double counting = 2969378.19883338 -2968823.41221520
entropy T*S EENTRO = -0.01260802
eigenvalues EBANDS = -892.55727002
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.15942838 eV
energy without entropy = 787.17203640 energy(sigma->0) = 787.16363106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1505513E+01 (-0.1737568E+01)
number of electron 135.9999981 magnetization 0.0263943
augmentation part -8.3586718 magnetization -0.0285960
Broyden mixing:
rms(total) = 0.34492E+02 rms(broyden)= 0.34492E+02
rms(prec ) = 0.34509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
0.8566 0.8566 0.5385 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13110.50931050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.27868829
PAW double counting = 3030976.76659453 -3030422.07187013
entropy T*S EENTRO = 0.01834904
eigenvalues EBANDS = -895.67485016
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.65391519 eV
energy without entropy = 785.63556615 energy(sigma->0) = 785.64779884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2052019E+02 (-0.1149008E+02)
number of electron 135.9999980 magnetization 0.0193341
augmentation part -8.2644008 magnetization 0.0550274
Broyden mixing:
rms(total) = 0.29878E+02 rms(broyden)= 0.29878E+02
rms(prec ) = 0.30024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
0.7948 0.7948 0.8737 0.8737 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13220.27264387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.83380469
PAW double counting = 2779424.37177491 -2778870.03167634
entropy T*S EENTRO = 0.02424343
eigenvalues EBANDS = -806.52785585
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.13372829 eV
energy without entropy = 765.10948486 energy(sigma->0) = 765.12564714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1046781E+02 (-0.9208786E+01)
number of electron 135.9999983 magnetization 0.0006865
augmentation part -8.2128158 magnetization 0.0178568
Broyden mixing:
rms(total) = 0.52039E+02 rms(broyden)= 0.52039E+02
rms(prec ) = 0.52068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
0.9087 0.9087 0.9467 0.7455 0.7455 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13137.92540483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.63352362
PAW double counting = 2275635.92497082 -2275081.73297118
entropy T*S EENTRO = 0.01990510
eigenvalues EBANDS = -878.45513232
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 775.60153467 eV
energy without entropy = 775.58162957 energy(sigma->0) = 775.59489964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4695673E+01 (-0.4507133E+01)
number of electron 135.9999983 magnetization -0.0122600
augmentation part -8.3030257 magnetization 0.0024759
Broyden mixing:
rms(total) = 0.71491E+02 rms(broyden)= 0.71491E+02
rms(prec ) = 0.71524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
1.0868 1.0868 0.9523 0.5995 0.5995 0.3971 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13137.50836983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.15085151
PAW double counting = 2362504.76806984 -2361951.26438806
entropy T*S EENTRO = -0.00745786
eigenvalues EBANDS = -884.33483182
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.90586145 eV
energy without entropy = 770.91331931 energy(sigma->0) = 770.90834740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1557231E+01 (-0.1398027E+01)
number of electron 135.9999982 magnetization -0.0872735
augmentation part -8.3397431 magnetization 0.0502667
Broyden mixing:
rms(total) = 0.72055E+02 rms(broyden)= 0.72055E+02
rms(prec ) = 0.72086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
1.9304 1.3004 1.3004 0.5650 0.5650 0.5678 0.5678 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13158.03167039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.48973326
PAW double counting = 2502037.01584855 -2501483.80151465
entropy T*S EENTRO = 0.00926956
eigenvalues EBANDS = -865.75725956
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.34863095 eV
energy without entropy = 769.33936139 energy(sigma->0) = 769.34554109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2114
total energy-change (2. order) : 0.9077456E+01 (-0.3064053E+01)
number of electron 135.9999984 magnetization -0.0618953
augmentation part -8.0282084 magnetization -0.5224021
Broyden mixing:
rms(total) = 0.53272E+02 rms(broyden)= 0.53272E+02
rms(prec ) = 0.53289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
2.6819 1.1674 1.1674 0.5767 0.5767 0.5521 0.5521 0.4774 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13256.19858325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11137737
PAW double counting = 3404397.25987074 -3403845.34425514
entropy T*S EENTRO = 0.02451173
eigenvalues EBANDS = -759.60777035
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.42608706 eV
energy without entropy = 778.40157532 energy(sigma->0) = 778.41791648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5107527E+00 (-0.4263904E+01)
number of electron 135.9999981 magnetization -0.0357835
augmentation part -8.1847855 magnetization -0.2308898
Broyden mixing:
rms(total) = 0.47624E+02 rms(broyden)= 0.47624E+02
rms(prec ) = 0.47643E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
2.5117 1.3479 0.6163 0.6163 0.7763 0.7763 0.8168 0.6331 0.3894 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13267.07460265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.45574491
PAW double counting = 3441282.54277937 -3440730.75391137
entropy T*S EENTRO = 0.01029943
eigenvalues EBANDS = -751.75717621
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 777.91533436 eV
energy without entropy = 777.90503493 energy(sigma->0) = 777.91190121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.8111300E+01 (-0.1244684E+01)
number of electron 135.9999984 magnetization 0.0059914
augmentation part -8.0969783 magnetization -0.3470573
Broyden mixing:
rms(total) = 0.41589E+02 rms(broyden)= 0.41589E+02
rms(prec ) = 0.41603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
2.5278 1.3175 0.8751 0.8751 0.6285 0.6285 0.8554 0.6068 0.4506 0.4506
0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13286.00897341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.83140030
PAW double counting = 3342319.09759302 -3341767.18537139
entropy T*S EENTRO = 0.00569408
eigenvalues EBANDS = -726.45459848
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.02663422 eV
energy without entropy = 786.02094014 energy(sigma->0) = 786.02473620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3517675E+01 (-0.7131178E+00)
number of electron 135.9999983 magnetization 0.0541912
augmentation part -8.1628128 magnetization -0.3223967
Broyden mixing:
rms(total) = 0.38483E+02 rms(broyden)= 0.38483E+02
rms(prec ) = 0.38499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
2.4130 1.4336 1.0795 1.0795 0.6095 0.6095 0.6815 0.6815 0.5124 0.5124
0.3659 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13276.20748892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.23307331
PAW double counting = 3313059.79066139 -3312507.72517775
entropy T*S EENTRO = 0.00843671
eigenvalues EBANDS = -734.49273924
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.54430958 eV
energy without entropy = 789.53587287 energy(sigma->0) = 789.54149734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5318603E+01 (-0.7218001E+00)
number of electron 135.9999986 magnetization 0.0525570
augmentation part -8.0540109 magnetization -0.8567165
Broyden mixing:
rms(total) = 0.36821E+02 rms(broyden)= 0.36821E+02
rms(prec ) = 0.36830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
2.4301 1.4342 1.0812 1.0812 0.6085 0.6085 0.6779 0.6779 0.5126 0.5126
0.3655 0.3655 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13266.22106964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.40464616
PAW double counting = 3315294.81509332 -3314742.68603756
entropy T*S EENTRO = -0.01218019
eigenvalues EBANDS = -741.03193803
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.86291244 eV
energy without entropy = 794.87509263 energy(sigma->0) = 794.86697250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7856556E-01 (-0.6112059E-01)
number of electron 135.9999987 magnetization 0.0908650
augmentation part -8.0447661 magnetization -0.7863609
Broyden mixing:
rms(total) = 0.37861E+02 rms(broyden)= 0.37861E+02
rms(prec ) = 0.37869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
2.6203 1.1997 1.1997 1.2755 0.6002 0.6002 0.6827 0.6827 0.5592 0.5592
0.3607 0.3607 0.2789 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13266.40848888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.41432206
PAW double counting = 3313632.29359799 -3313080.16370766
entropy T*S EENTRO = -0.01631497
eigenvalues EBANDS = -740.91010824
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.78434688 eV
energy without entropy = 794.80066185 energy(sigma->0) = 794.78978521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1638028E+00 (-0.9920142E-01)
number of electron 135.9999985 magnetization 0.2247064
augmentation part -8.0949851 magnetization -0.8306080
Broyden mixing:
rms(total) = 0.36264E+02 rms(broyden)= 0.36264E+02
rms(prec ) = 0.36272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
2.5081 1.3325 1.3325 1.2515 0.5995 0.5995 0.6453 0.6453 0.7546 0.6259
0.4325 0.4325 0.3366 0.3366 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13262.99749197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.69366869
PAW double counting = 3362094.03628363 -3361541.92450133
entropy T*S EENTRO = -0.00029784
eigenvalues EBANDS = -743.87586480
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.94814969 eV
energy without entropy = 794.94844753 energy(sigma->0) = 794.94824897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5890875E+00 (-0.3013146E+00)
number of electron 135.9999988 magnetization 0.3603676
augmentation part -8.0217315 magnetization -0.6774016
Broyden mixing:
rms(total) = 0.31467E+02 rms(broyden)= 0.31467E+02
rms(prec ) = 0.31475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
2.6700 1.5632 1.5632 1.1679 0.6094 0.6094 0.7723 0.7723 0.6937 0.6937
0.4828 0.4828 0.3819 0.3819 0.2464 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13254.87326594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.49884100
PAW double counting = 3505738.14901936 -3505186.01670582
entropy T*S EENTRO = -0.03627720
eigenvalues EBANDS = -750.76855790
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.35906219 eV
energy without entropy = 794.39533939 energy(sigma->0) = 794.37115459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1600203E+00 (-0.2563228E+00)
number of electron 135.9999987 magnetization 0.4334931
augmentation part -8.0675757 magnetization -0.7775463
Broyden mixing:
rms(total) = 0.25622E+02 rms(broyden)= 0.25622E+02
rms(prec ) = 0.25628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
2.4834 1.7354 1.7354 1.2815 0.8537 0.8537 0.6101 0.6101 0.6965 0.6965
0.5170 0.5170 0.4155 0.4155 0.3540 0.2580 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13248.05073404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50695610
PAW double counting = 3712543.13535239 -3711991.04313837
entropy T*S EENTRO = -0.02112368
eigenvalues EBANDS = -756.39800840
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.51908248 eV
energy without entropy = 794.54020616 energy(sigma->0) = 794.52612371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8136372E+00 (-0.1944268E+00)
number of electron 135.9999989 magnetization 0.4267010
augmentation part -8.0097600 magnetization -1.1874505
Broyden mixing:
rms(total) = 0.21994E+02 rms(broyden)= 0.21994E+02
rms(prec ) = 0.22002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
2.4089 1.7328 1.7328 1.3343 0.8416 0.8416 0.6100 0.6100 0.6951 0.6951
0.5182 0.5182 0.4217 0.4217 0.3565 0.2514 0.1311 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13246.45867830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.42690379
PAW double counting = 3844713.08362674 -3844160.99675518
entropy T*S EENTRO = -0.03033297
eigenvalues EBANDS = -757.86920195
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.70544524 eV
energy without entropy = 793.73577822 energy(sigma->0) = 793.71555623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7759392E-01 (-0.1702181E-01)
number of electron 135.9999990 magnetization 0.4304044
augmentation part -8.0100884 magnetization -1.0377492
Broyden mixing:
rms(total) = 0.21754E+02 rms(broyden)= 0.21754E+02
rms(prec ) = 0.21762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.4103 1.7351 1.7351 1.3333 0.8396 0.8396 0.6101 0.6101 0.6938 0.6938
0.5187 0.5187 0.4231 0.4231 0.3569 0.2502 0.1204 0.1204 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.80951004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.42451392
PAW double counting = 3837512.73361065 -3836960.63163852
entropy T*S EENTRO = -0.03502682
eigenvalues EBANDS = -758.45357287
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.78303916 eV
energy without entropy = 793.81806598 energy(sigma->0) = 793.79471477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.8856088E-02 (-0.1563176E-02)
number of electron 135.9999990 magnetization 0.4326439
augmentation part -8.0095923 magnetization -1.0641500
Broyden mixing:
rms(total) = 0.21503E+02 rms(broyden)= 0.21503E+02
rms(prec ) = 0.21511E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
2.4112 1.7488 1.7488 1.3359 0.8360 0.8360 0.6101 0.6101 0.6943 0.6943
0.5118 0.5118 0.4216 0.4216 0.3566 0.2515 0.2059 0.1515 0.1515 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.73430749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.41749964
PAW double counting = 3840756.42793652 -3840204.32593608
entropy T*S EENTRO = -0.03423302
eigenvalues EBANDS = -758.52775575
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.79189525 eV
energy without entropy = 793.82612827 energy(sigma->0) = 793.80330625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.9087883E-01 (-0.2011640E-02)
number of electron 135.9999990 magnetization 0.3620439
augmentation part -8.0045693 magnetization -1.1119657
Broyden mixing:
rms(total) = 0.21205E+02 rms(broyden)= 0.21205E+02
rms(prec ) = 0.21214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.5657 1.7659 1.7659 1.2343 0.6612 0.8226 0.8226 0.6116 0.6116 0.6856
0.6856 0.4528 0.4528 0.5284 0.5284 0.4321 0.4321 0.3593 0.2437 0.1703
0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.73915966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.38914704
PAW double counting = 3849662.02747416 -3849109.92312529
entropy T*S EENTRO = -0.03499679
eigenvalues EBANDS = -758.46196201
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.88277408 eV
energy without entropy = 793.91777087 energy(sigma->0) = 793.89443968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1630
total energy-change (2. order) : 0.3545967E+00 (-0.1159455E+00)
number of electron 135.9999989 magnetization 0.3499061
augmentation part -8.0232765 magnetization -0.3574799
Broyden mixing:
rms(total) = 0.21190E+02 rms(broyden)= 0.21190E+02
rms(prec ) = 0.21197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.5673 1.7642 1.7642 1.2351 0.6670 0.8225 0.8225 0.6117 0.6117 0.6850
0.6850 0.4546 0.4546 0.5273 0.5273 0.4315 0.4315 0.3592 0.2439 0.1681
0.0212 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13247.10418924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.21337702
PAW double counting = 3866234.39128471 -3865682.31130465
entropy T*S EENTRO = -0.02969362
eigenvalues EBANDS = -756.89904008
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.23737080 eV
energy without entropy = 794.26706442 energy(sigma->0) = 794.24726867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1748152E-01 (-0.7796602E-02)
number of electron 135.9999989 magnetization 0.3500472
augmentation part -8.0243753 magnetization -0.2694921
Broyden mixing:
rms(total) = 0.21463E+02 rms(broyden)= 0.21463E+02
rms(prec ) = 0.21470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.5772 1.7598 1.7598 1.2261 0.6696 0.8204 0.8204 0.6119 0.6119 0.6849
0.6849 0.5287 0.5287 0.4495 0.4495 0.4319 0.4319 0.3594 0.2431 0.1761
0.1491 0.1491 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13247.33843104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.21447575
PAW double counting = 3867169.40104590 -3866617.32306366
entropy T*S EENTRO = -0.02491230
eigenvalues EBANDS = -756.68396456
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.21988928 eV
energy without entropy = 794.24480158 energy(sigma->0) = 794.22819338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) :-0.1517476E-01 (-0.4695046E-03)
number of electron 135.9999989 magnetization 0.3497349
augmentation part -8.0256712 magnetization -0.2690477
Broyden mixing:
rms(total) = 0.21430E+02 rms(broyden)= 0.21430E+02
rms(prec ) = 0.21437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
2.5184 1.8120 1.8120 1.2545 0.6603 0.6603 0.8365 0.8365 0.6099 0.6099
0.6827 0.6827 0.5032 0.5032 0.5178 0.5178 0.4225 0.4225 0.3589 0.3433
0.3433 0.2413 0.1870 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13247.32792576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.22803734
PAW double counting = 3867159.92024205 -3866607.84071077
entropy T*S EENTRO = -0.02487883
eigenvalues EBANDS = -756.69766552
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.20471452 eV
energy without entropy = 794.22959335 energy(sigma->0) = 794.21300746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.6192310E+00 (-0.3009594E-01)
number of electron 135.9999989 magnetization 0.3526971
augmentation part -8.0331060 magnetization -0.3637160
Broyden mixing:
rms(total) = 0.21129E+02 rms(broyden)= 0.21129E+02
rms(prec ) = 0.21136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.4897 1.8179 1.8179 1.2796 0.8179 0.8179 0.8362 0.8362 0.6076 0.6076
0.5440 0.5440 0.6806 0.6806 0.5165 0.5165 0.3946 0.3946 0.4318 0.4318
0.3595 0.2504 0.2213 0.1956 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13247.34954070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.70687049
PAW double counting = 3890532.90847240 -3889980.84156253
entropy T*S EENTRO = -0.02947230
eigenvalues EBANDS = -756.79923355
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.58548352 eV
energy without entropy = 793.61495582 energy(sigma->0) = 793.59530762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1754
total energy-change (2. order) :-0.1710628E-01 (-0.2106292E-02)
number of electron 135.9999989 magnetization 0.3529397
augmentation part -8.0332085 magnetization -0.3312166
Broyden mixing:
rms(total) = 0.20809E+02 rms(broyden)= 0.20809E+02
rms(prec ) = 0.20816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.4786 1.7893 1.7893 1.2660 0.8654 0.8654 0.6913 0.8376 0.8376 0.6074
0.6074 0.6911 0.6911 0.5471 0.5471 0.4887 0.4887 0.5003 0.5003 0.4405
0.4405 0.3607 0.2739 0.2376 0.1907 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13246.99110713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.74031383
PAW double counting = 3897103.77777418 -3896551.71115583
entropy T*S EENTRO = -0.02855378
eigenvalues EBANDS = -757.14195708
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.56837724 eV
energy without entropy = 793.59693101 energy(sigma->0) = 793.57789516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) :-0.2360378E+00 (-0.7251065E-02)
number of electron 135.9999989 magnetization 0.4090855
augmentation part -8.0401248 magnetization -0.3500144
Broyden mixing:
rms(total) = 0.21101E+02 rms(broyden)= 0.21101E+02
rms(prec ) = 0.21107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
2.3585 1.7453 1.7453 1.3810 1.3810 1.3334 0.7249 0.8411 0.8411 0.6068
0.6068 0.6639 0.6639 0.7014 0.7014 0.4540 0.4540 0.5257 0.5257 0.4357
0.4357 0.3577 0.3225 0.2857 0.2389 0.1903 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13246.96253864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.85906630
PAW double counting = 3884523.02246976 -3883970.96436860
entropy T*S EENTRO = -0.02784485
eigenvalues EBANDS = -757.28000258
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.33233948 eV
energy without entropy = 793.36018433 energy(sigma->0) = 793.34162110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1701
total energy-change (2. order) :-0.8432027E-01 (-0.5691953E-01)
number of electron 135.9999989 magnetization 0.4957822
augmentation part -8.0363550 magnetization -0.5443111
Broyden mixing:
rms(total) = 0.20683E+02 rms(broyden)= 0.20683E+02
rms(prec ) = 0.20690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
2.4019 1.7540 1.7540 1.5349 1.5349 1.3016 0.7283 0.8882 0.8882 0.6066
0.6066 0.6579 0.6579 0.6874 0.6874 0.4460 0.4460 0.5251 0.5251 0.4415
0.4415 0.3609 0.3713 0.3713 0.2843 0.2383 0.1905 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13244.66043666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.00413931
PAW double counting = 3890002.01710235 -3889449.95612868
entropy T*S EENTRO = -0.03463915
eigenvalues EBANDS = -759.51743004
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.24801921 eV
energy without entropy = 793.28265836 energy(sigma->0) = 793.25956560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1838
total energy-change (2. order) :-0.6929104E-01 (-0.1310234E+00)
number of electron 135.9999988 magnetization 0.5762981
augmentation part -8.0469381 magnetization -0.8952020
Broyden mixing:
rms(total) = 0.19869E+02 rms(broyden)= 0.19869E+02
rms(prec ) = 0.19875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.4449 1.6629 1.6629 1.8229 1.8229 0.7321 1.2578 0.9061 0.9061 0.7490
0.7490 0.6072 0.6072 0.6203 0.6203 0.6763 0.6763 0.4518 0.4518 0.5246
0.5246 0.4465 0.4465 0.4130 0.3623 0.2864 0.2384 0.1904 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13242.20818964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.01748772
PAW double counting = 3934844.30607286 -3934292.27685016
entropy T*S EENTRO = -0.03538219
eigenvalues EBANDS = -761.99312568
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.17872818 eV
energy without entropy = 793.21411036 energy(sigma->0) = 793.19052224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4342234E-01 (-0.6959560E-01)
number of electron 135.9999989 magnetization 0.6795263
augmentation part -8.0457949 magnetization -0.8636783
Broyden mixing:
rms(total) = 0.18124E+02 rms(broyden)= 0.18124E+02
rms(prec ) = 0.18130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
2.4961 1.9030 1.9030 1.8439 1.8439 0.7335 1.2256 1.0064 1.0064 0.8098
0.8098 0.6073 0.6073 0.6649 0.6649 0.6691 0.6691 0.4513 0.4513 0.5413
0.5413 0.4285 0.4285 0.4257 0.4257 0.3612 0.2855 0.2384 0.1904 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13240.45207876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.20015851
PAW double counting = 4026144.18558647 -4025592.17655049
entropy T*S EENTRO = -0.03620922
eigenvalues EBANDS = -763.58897434
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.13530583 eV
energy without entropy = 793.17151505 energy(sigma->0) = 793.14737557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8011859E-01 (-0.1454220E+00)
number of electron 135.9999989 magnetization 0.9567056
augmentation part -8.0506175 magnetization -0.4752448
Broyden mixing:
rms(total) = 0.15809E+02 rms(broyden)= 0.15809E+02
rms(prec ) = 0.15815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
2.5133 2.1553 2.1553 1.8402 1.8402 1.0878 1.0878 0.7340 1.1734 0.8165
0.8165 0.6072 0.6072 0.6857 0.6857 0.6778 0.6778 0.4508 0.4508 0.5354
0.5354 0.4589 0.4589 0.4511 0.4511 0.4143 0.3620 0.2858 0.2384 0.1904
0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13238.27031429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.21153552
PAW double counting = 4117367.78510984 -4116815.81585349
entropy T*S EENTRO = -0.02780932
eigenvalues EBANDS = -765.64786349
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.21542443 eV
energy without entropy = 793.24323375 energy(sigma->0) = 793.22469420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1531
total energy-change (2. order) : 0.9285417E+01 (-0.3094374E+01)
number of electron 135.9999987 magnetization 1.0175811
augmentation part -8.0777078 magnetization -0.8244986
Broyden mixing:
rms(total) = 0.11152E+02 rms(broyden)= 0.11152E+02
rms(prec ) = 0.11157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.4276 2.4276 2.2925 1.6831 1.6831 1.1966 1.1966 1.2740 0.7346 0.6073
0.6073 0.7519 0.7519 0.7569 0.6602 0.6602 0.5111 0.5111 0.4515 0.4515
0.6353 0.5458 0.5458 0.4540 0.4540 0.4509 0.4509 0.3617 0.2856 0.2384
0.1904 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13229.33199819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.53394303
PAW double counting = 4343412.66981871 -4342860.77371229
entropy T*S EENTRO = -0.02582594
eigenvalues EBANDS = -769.90718883
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.50084112 eV
energy without entropy = 802.52666706 energy(sigma->0) = 802.50944977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1874
total energy-change (2. order) : 0.5247311E+01 (-0.8669000E+00)
number of electron 135.9999987 magnetization 0.9811407
augmentation part -8.0980031 magnetization -0.7372065
Broyden mixing:
rms(total) = 0.89204E+01 rms(broyden)= 0.89203E+01
rms(prec ) = 0.89243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.5213 2.5213 2.3113 1.5605 1.5605 1.1799 1.1799 0.7348 1.2643 0.6072
0.6072 0.7464 0.7464 0.5512 0.5512 0.6718 0.6718 0.7747 0.4515 0.4515
0.6215 0.5497 0.5497 0.4571 0.4571 0.4562 0.4562 0.3617 0.2857 0.2384
0.1904 0.0343 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13222.58592500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.60656419
PAW double counting = 4457185.22036654 -4456633.31046478
entropy T*S EENTRO = -0.02322198
eigenvalues EBANDS = -775.34972918
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.74815210 eV
energy without entropy = 807.77137409 energy(sigma->0) = 807.75589277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9795177E+00 (-0.9133662E-01)
number of electron 135.9999988 magnetization 0.9905081
augmentation part -8.0879528 magnetization -0.6204098
Broyden mixing:
rms(total) = 0.91042E+01 rms(broyden)= 0.91042E+01
rms(prec ) = 0.91086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
2.4742 2.4742 2.2744 1.6116 1.6116 1.2745 1.1739 1.1739 0.7347 0.7461
0.7461 0.6072 0.6072 0.7710 0.6743 0.6743 0.5341 0.5341 0.4515 0.4515
0.6314 0.5489 0.5489 0.4556 0.4556 0.4537 0.4537 0.3617 0.2857 0.2384
0.0883 0.1904 0.0343 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13222.41182934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.42271564
PAW double counting = 4456291.08408895 -4455739.17763891
entropy T*S EENTRO = -0.02311742
eigenvalues EBANDS = -775.68384395
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 806.76863438 eV
energy without entropy = 806.79175180 energy(sigma->0) = 806.77634019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2320603E+00 (-0.1025186E-01)
number of electron 135.9999988 magnetization 0.9619912
augmentation part -8.0905324 magnetization -0.6975119
Broyden mixing:
rms(total) = 0.91441E+01 rms(broyden)= 0.91441E+01
rms(prec ) = 0.91484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
2.5689 2.5689 2.3572 1.5428 1.5428 1.1204 1.1204 0.7350 1.1927 0.6573
0.6573 0.7455 0.7455 0.6071 0.6071 0.6598 0.6598 0.7445 0.6861 0.4510
0.4510 0.5444 0.5444 0.4577 0.4577 0.4534 0.4534 0.3617 0.2828 0.2828
0.2858 0.2384 0.1904 0.0343 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13222.63164502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.23439654
PAW double counting = 4458767.51871839 -4458215.60686067
entropy T*S EENTRO = -0.02277038
eigenvalues EBANDS = -775.42604178
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.00069470 eV
energy without entropy = 807.02346508 energy(sigma->0) = 807.00828483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1682
total energy-change (2. order) :-0.1763339E+01 (-0.1138075E+00)
number of electron 135.9999989 magnetization 0.8814259
augmentation part -8.0804132 magnetization -0.6163508
Broyden mixing:
rms(total) = 0.80008E+01 rms(broyden)= 0.80008E+01
rms(prec ) = 0.80065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
2.5433 2.5433 2.5388 1.6273 1.6273 1.0067 1.0067 0.7353 1.0084 1.0084
1.0646 0.6071 0.6071 0.7549 0.7549 0.6710 0.6710 0.7326 0.7326 0.4507
0.4507 0.5384 0.5384 0.3664 0.3664 0.4589 0.4589 0.4477 0.4477 0.3617
0.0343 0.2860 0.2384 0.1904 0.2591 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13219.62575204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.66690633
PAW double counting = 4531164.81615950 -4530612.92444355
entropy T*S EENTRO = -0.02277355
eigenvalues EBANDS = -778.74261946
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 805.23735526 eV
energy without entropy = 805.26012882 energy(sigma->0) = 805.24494645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.4026670E+01 (-0.2604171E+00)
number of electron 135.9999990 magnetization 0.8536239
augmentation part -8.0669918 magnetization -0.3927205
Broyden mixing:
rms(total) = 0.75729E+01 rms(broyden)= 0.75729E+01
rms(prec ) = 0.75809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.6501 2.6501 2.6118 1.6148 1.6148 1.0665 1.0665 0.7353 1.0497 1.0497
1.0103 0.7546 0.7546 0.6071 0.6071 0.7439 0.7439 0.6764 0.6764 0.4068
0.4068 0.4508 0.4508 0.5378 0.5378 0.4548 0.4548 0.4441 0.4441 0.3617
0.0343 0.2908 0.2908 0.2860 0.1904 0.2384 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13217.64155246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59597055
PAW double counting = 4586726.61877563 -4586174.75676308
entropy T*S EENTRO = -0.01460381
eigenvalues EBANDS = -781.80289082
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.21068561 eV
energy without entropy = 801.22528942 energy(sigma->0) = 801.21555355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.1604200E+01 (-0.8536450E-01)
number of electron 135.9999990 magnetization 0.6771637
augmentation part -8.0652464 magnetization -0.5337254
Broyden mixing:
rms(total) = 0.72340E+01 rms(broyden)= 0.72340E+01
rms(prec ) = 0.72428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.7377 2.7377 2.6089 1.6173 1.6173 1.2102 1.2102 0.7353 1.0761 1.0761
1.0594 0.7637 0.7637 0.6072 0.6072 0.6724 0.6724 0.7313 0.7313 0.4346
0.4346 0.4514 0.4514 0.5402 0.5402 0.3930 0.3930 0.4584 0.4584 0.4425
0.4425 0.3616 0.3141 0.3141 0.2384 0.2860 0.1904 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13215.94684097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54435706
PAW double counting = 4628407.31898182 -4627855.48493663
entropy T*S EENTRO = -0.01333357
eigenvalues EBANDS = -784.12671865
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.60648563 eV
energy without entropy = 799.61981920 energy(sigma->0) = 799.61093015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1954
total energy-change (2. order) :-0.3551345E+01 (-0.6338749E+00)
number of electron 135.9999990 magnetization 0.3777122
augmentation part -8.0625092 magnetization -0.7038547
Broyden mixing:
rms(total) = 0.69451E+01 rms(broyden)= 0.69451E+01
rms(prec ) = 0.69549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
2.9683 2.9683 2.4656 1.5877 1.5877 1.2985 1.2985 1.2226 1.2226 0.7353
1.1240 0.7791 0.7791 0.6071 0.6071 0.8377 0.6884 0.6884 0.4353 0.4353
0.5785 0.5785 0.4506 0.4506 0.6083 0.5482 0.5482 0.4527 0.4527 0.4553
0.4553 0.3973 0.3973 0.3618 0.2384 0.2861 0.2967 0.1904 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13212.17676080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.79407831
PAW double counting = 4632031.37433658 -4631479.54540799
entropy T*S EENTRO = -0.01069918
eigenvalues EBANDS = -789.19594076
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.05514023 eV
energy without entropy = 796.06583941 energy(sigma->0) = 796.05870662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1901
total energy-change (2. order) : 0.1744667E+01 (-0.1363059E+01)
number of electron 135.9999989 magnetization 0.3046034
augmentation part -8.0695722 magnetization -0.5587298
Broyden mixing:
rms(total) = 0.60390E+01 rms(broyden)= 0.60389E+01
rms(prec ) = 0.60486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
2.9762 2.9762 2.4443 1.5968 1.5968 1.2998 1.2998 1.2222 1.2222 0.7353
1.1387 0.7858 0.7858 0.8475 0.6071 0.6071 0.6866 0.6866 0.6222 0.6222
0.4348 0.4348 0.4506 0.4506 0.6175 0.5455 0.5455 0.4514 0.4514 0.4504
0.4504 0.3842 0.3842 0.3618 0.0343 0.2384 0.1904 0.2850 0.2850 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13206.16361115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.11426322
PAW double counting = 4694839.77950289 -4694287.96266540
entropy T*S EENTRO = -0.00576730
eigenvalues EBANDS = -794.13707963
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.79980689 eV
energy without entropy = 797.80557419 energy(sigma->0) = 797.80172932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2009
total energy-change (2. order) : 0.1482395E+01 (-0.2959333E+00)
number of electron 135.9999989 magnetization 0.3205860
augmentation part -8.0801677 magnetization -0.5074307
Broyden mixing:
rms(total) = 0.59031E+01 rms(broyden)= 0.59031E+01
rms(prec ) = 0.59122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7947
2.9695 2.9695 2.4185 1.6009 1.6009 1.2862 1.2862 1.2299 1.2299 1.1467
0.7353 0.7864 0.7864 0.8430 0.6071 0.6071 0.6945 0.6945 0.6186 0.6186
0.4345 0.4345 0.4506 0.4506 0.6291 0.5438 0.5438 0.1090 0.4507 0.4507
0.4474 0.4474 0.3874 0.3874 0.3617 0.0343 0.1904 0.2384 0.2859 0.2882
0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.88307427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.15944918
PAW double counting = 4721071.86023863 -4720520.05032561
entropy T*S EENTRO = -0.00683930
eigenvalues EBANDS = -793.88203950
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.28220145 eV
energy without entropy = 799.28904076 energy(sigma->0) = 799.28448122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1858
total energy-change (2. order) :-0.2370240E+00 (-0.9710978E-02)
number of electron 135.9999989 magnetization 0.3045967
augmentation part -8.0805665 magnetization -0.5491554
Broyden mixing:
rms(total) = 0.58845E+01 rms(broyden)= 0.58845E+01
rms(prec ) = 0.58936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
2.9841 2.9841 2.3966 1.5855 1.5855 1.2938 1.2938 1.2269 1.2269 1.1630
0.7353 0.7776 0.7776 0.8357 0.6071 0.6071 0.6996 0.6996 0.6122 0.6122
0.4342 0.4342 0.6354 0.4506 0.4506 0.5436 0.5436 0.4512 0.4512 0.4477
0.4477 0.3840 0.3840 0.1645 0.1645 0.3617 0.0343 0.1904 0.2384 0.2858
0.2811 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.67990381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.28369125
PAW double counting = 4724907.39805375 -4724355.58844530
entropy T*S EENTRO = -0.00619575
eigenvalues EBANDS = -794.19833089
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.04517745 eV
energy without entropy = 799.05137320 energy(sigma->0) = 799.04724270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3301518E+00 (-0.3492161E-02)
number of electron 135.9999989 magnetization 0.5130991
augmentation part -8.0816622 magnetization -0.3294225
Broyden mixing:
rms(total) = 0.58457E+01 rms(broyden)= 0.58457E+01
rms(prec ) = 0.58549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
2.9462 2.9462 2.4465 1.6188 1.6188 1.2587 1.2587 1.2400 1.2400 1.1288
0.7347 0.7181 0.7990 0.7990 0.6071 0.6071 0.8047 0.7094 0.7094 0.6154
0.6154 0.4351 0.4351 0.6516 0.4506 0.4506 0.5435 0.5435 0.4537 0.4537
0.4501 0.4501 0.3618 0.3562 0.3562 0.3444 0.3444 0.0343 0.2384 0.2872
0.2872 0.1904 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.48034161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.10610788
PAW double counting = 4727915.47357174 -4727363.66077523
entropy T*S EENTRO = -0.00650653
eigenvalues EBANDS = -794.24820190
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.37532929 eV
energy without entropy = 799.38183582 energy(sigma->0) = 799.37749813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1873
total energy-change (2. order) :-0.2320535E+01 (-0.2951446E+00)
number of electron 135.9999990 magnetization 0.5489480
augmentation part -8.0787652 magnetization -0.4972576
Broyden mixing:
rms(total) = 0.59318E+01 rms(broyden)= 0.59318E+01
rms(prec ) = 0.59420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.9517 2.9517 2.4549 1.6096 1.6096 1.1394 1.2524 1.2524 1.2581 1.2581
0.7354 1.1247 0.8070 0.8070 0.6071 0.6071 0.7088 0.7088 0.7522 0.4355
0.4355 0.6128 0.6128 0.6850 0.4508 0.4508 0.5427 0.5427 0.4455 0.4455
0.4528 0.4528 0.4449 0.4449 0.3876 0.3876 0.0343 0.3615 0.2384 0.2860
0.3234 0.3234 0.1904 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.38286334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.36292560
PAW double counting = 4725208.25723084 -4724656.44820385
entropy T*S EENTRO = -0.00510053
eigenvalues EBANDS = -795.40703438
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.05479385 eV
energy without entropy = 797.05989438 energy(sigma->0) = 797.05649402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4250027E+00 (-0.3390592E-01)
number of electron 135.9999990 magnetization 0.8361534
augmentation part -8.0765841 magnetization -0.2203559
Broyden mixing:
rms(total) = 0.59848E+01 rms(broyden)= 0.59848E+01
rms(prec ) = 0.59950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.5778 2.1928 1.6070 1.6070 1.4659 1.4659 1.1476 1.1476 1.1231 1.1231
0.4354 0.4354 0.7830 0.7830 0.6621 0.6621 0.1252 0.7563 0.7563 0.4592
0.4592 0.5682 0.5682 0.4948 0.4948 0.0354 0.3844 0.3844 0.5188 0.5042
0.5042 0.4425 0.4425 0.4112 0.4112 0.1827 0.2250 0.2250 0.3122 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.48371615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.57846961
PAW double counting = 4716204.49208268 -4715652.68094750
entropy T*S EENTRO = -0.00504768
eigenvalues EBANDS = -795.51780133
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.62979111 eV
energy without entropy = 796.63483879 energy(sigma->0) = 796.63147367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2048727E+01 (-0.7451812E+00)
number of electron 135.9999990 magnetization 0.9945649
augmentation part -8.0770151 magnetization -0.2490694
Broyden mixing:
rms(total) = 0.59392E+01 rms(broyden)= 0.59391E+01
rms(prec ) = 0.59493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.5487 2.1901 1.6439 1.6439 1.4700 1.4700 1.1797 1.1797 1.1391 1.1391
0.4249 0.4249 0.2118 0.8439 0.8439 0.7886 0.7886 0.5648 0.5648 0.5629
0.5629 0.4574 0.4574 0.5874 0.5874 0.0353 0.3716 0.3716 0.4881 0.4881
0.4877 0.4330 0.4330 0.4366 0.3443 0.3443 0.1842 0.2229 0.2229 0.2414
0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13195.38741970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.56425019
PAW double counting = 4661284.46615773 -4660732.62892371
entropy T*S EENTRO = -0.00185913
eigenvalues EBANDS = -804.60887738
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.67851831 eV
energy without entropy = 798.68037744 energy(sigma->0) = 798.67913802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1968515E+01 (-0.3065649E+00)
number of electron 135.9999990 magnetization 1.2314884
augmentation part -8.0769394 magnetization -0.1665947
Broyden mixing:
rms(total) = 0.71242E+01 rms(broyden)= 0.71242E+01
rms(prec ) = 0.71311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.5268 2.1911 1.6218 1.6218 1.5091 1.5091 1.2028 1.2028 1.0862 1.0862
0.2477 0.4172 0.4172 0.8285 0.8285 0.7865 0.7865 0.5879 0.5879 0.5766
0.5766 0.6736 0.4183 0.4183 0.5883 0.5883 0.0358 0.3952 0.3952 0.3673
0.3673 0.4616 0.4616 0.4423 0.4423 0.4151 0.4151 0.1814 0.2251 0.2251
0.3049 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13198.08540452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.62666242
PAW double counting = 4602849.64461380 -4602297.77779223
entropy T*S EENTRO = -0.00061814
eigenvalues EBANDS = -802.84782437
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.71000283 eV
energy without entropy = 796.71062097 energy(sigma->0) = 796.71020888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2159781E+00 (-0.3386019E+00)
number of electron 135.9999989 magnetization 1.5248785
augmentation part -8.1022729 magnetization -0.3797561
Broyden mixing:
rms(total) = 0.77503E+01 rms(broyden)= 0.77503E+01
rms(prec ) = 0.77537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.5067 2.1906 1.5787 1.5787 1.6008 1.6008 1.2223 1.2223 1.0403 1.0403
0.2503 0.4143 0.4143 0.8139 0.8139 0.7826 0.7826 0.6688 0.6688 0.5753
0.5753 0.4427 0.4427 0.6028 0.6028 0.6139 0.4176 0.4176 0.0348 0.3780
0.3780 0.4615 0.4615 0.4448 0.4448 0.4002 0.4002 0.1912 0.1912 0.2773
0.2773 0.2346 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13196.95132194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.61627256
PAW double counting = 4567901.76266326 -4567349.87577033
entropy T*S EENTRO = -0.01616981
eigenvalues EBANDS = -804.21279458
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.49402473 eV
energy without entropy = 796.51019455 energy(sigma->0) = 796.49941467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1841
total energy-change (2. order) : 0.5790879E+00 (-0.3426192E+00)
number of electron 135.9999987 magnetization 1.6854044
augmentation part -8.1135295 magnetization -0.6876973
Broyden mixing:
rms(total) = 0.85707E+01 rms(broyden)= 0.85707E+01
rms(prec ) = 0.85731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.5109 2.1907 1.5874 1.5874 1.2583 1.2583 1.5991 1.5991 0.9535 0.9535
0.2501 0.7066 0.7066 0.4204 0.4204 0.8294 0.8294 0.7831 0.7831 0.4341
0.4341 0.5757 0.5757 0.6358 0.5946 0.5946 0.3921 0.3921 0.0366 0.3520
0.3520 0.3828 0.3828 0.4584 0.4584 0.4615 0.4615 0.3933 0.3933 0.1801
0.2289 0.2289 0.3023 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13196.51916602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.07631725
PAW double counting = 4531931.44750147 -4531379.52867715
entropy T*S EENTRO = -0.01991056
eigenvalues EBANDS = -804.63400859
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.07311260 eV
energy without entropy = 797.09302316 energy(sigma->0) = 797.07974945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6071829E+00 (-0.6776082E-01)
number of electron 135.9999987 magnetization 1.8850846
augmentation part -8.1098796 magnetization -0.6301704
Broyden mixing:
rms(total) = 0.88073E+01 rms(broyden)= 0.88073E+01
rms(prec ) = 0.88097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.4006 2.0058 2.0058 1.1874 1.1874 1.0949 1.0949 1.1687 0.4043 0.4043
0.8464 0.8464 0.5064 0.5064 0.3939 0.3939 0.6202 0.6202 0.6839 0.6839
0.5998 0.5998 0.4305 0.4305 0.5762 0.5441 0.5441 0.5113 0.5113 0.0311
0.3784 0.3784 0.4517 0.3787 0.3787 0.1799 0.1799 0.2986 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13195.82459683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.55986781
PAW double counting = 4522310.16773202 -4521758.23821677
entropy T*S EENTRO = -0.02034571
eigenvalues EBANDS = -805.24810014
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.68029545 eV
energy without entropy = 797.70064116 energy(sigma->0) = 797.68707735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1715
total energy-change (2. order) : 0.2140110E+00 (-0.3992373E+00)
number of electron 135.9999986 magnetization 1.8111566
augmentation part -8.1214772 magnetization -1.0953835
Broyden mixing:
rms(total) = 0.96150E+01 rms(broyden)= 0.96150E+01
rms(prec ) = 0.96177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
2.4081 2.0629 2.0629 1.1884 1.1884 1.0917 1.0917 0.6116 1.0593 0.3751
0.8160 0.8160 0.6064 0.6064 0.3888 0.3888 0.6076 0.6076 0.6953 0.6953
0.5926 0.5926 0.4257 0.4257 0.5894 0.5894 0.0326 0.4823 0.4823 0.3672
0.3672 0.4858 0.4463 0.4463 0.3494 0.1768 0.1830 0.3122 0.2316 0.2555
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13200.67175902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.05109747
PAW double counting = 4488759.08371968 -4488207.10839555
entropy T*S EENTRO = -0.03019417
eigenvalues EBANDS = -800.73165773
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.89430644 eV
energy without entropy = 797.92450061 energy(sigma->0) = 797.90437116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) :-0.9122028E+00 (-0.7673386E-01)
number of electron 135.9999986 magnetization 1.6186613
augmentation part -8.1322099 magnetization -1.1555405
Broyden mixing:
rms(total) = 0.92296E+01 rms(broyden)= 0.92296E+01
rms(prec ) = 0.92314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.3925 2.1001 2.1001 1.4843 1.4843 1.1268 1.1268 0.7760 1.0273 1.0273
1.0621 0.3768 0.3882 0.3882 0.6790 0.6790 0.6089 0.6089 0.4906 0.4906
0.6928 0.6928 0.3963 0.3963 0.2578 0.2578 0.0294 0.5966 0.5966 0.5155
0.5155 0.4085 0.4085 0.4887 0.4887 0.1797 0.1797 0.3889 0.3889 0.2587
0.2587 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13199.06887501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.72565873
PAW double counting = 4495841.67814546 -4495289.70875225
entropy T*S EENTRO = -0.03546111
eigenvalues EBANDS = -802.56098542
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.98210364 eV
energy without entropy = 797.01756475 energy(sigma->0) = 796.99392401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1795
total energy-change (2. order) :-0.8169602E+00 (-0.1306959E+00)
number of electron 135.9999986 magnetization 1.1746489
augmentation part -8.1375927 magnetization -1.4280215
Broyden mixing:
rms(total) = 0.88634E+01 rms(broyden)= 0.88634E+01
rms(prec ) = 0.88653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.4553 2.1672 1.9067 1.4641 1.4641 1.0062 1.1944 1.1944 1.0338 1.0338
0.3788 0.8960 0.8960 0.7537 0.7537 0.6540 0.6540 0.3777 0.3777 0.4189
0.4189 0.4703 0.4703 0.6207 0.6207 0.0326 0.4658 0.4658 0.5474 0.5474
0.3346 0.3346 0.4872 0.4872 0.4784 0.4784 0.3717 0.3717 0.1843 0.1843
0.2530 0.2530 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13198.72178930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.32410584
PAW double counting = 4503929.28436534 -4503377.32922877
entropy T*S EENTRO = -0.03031261
eigenvalues EBANDS = -803.11747605
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.16514345 eV
energy without entropy = 796.19545607 energy(sigma->0) = 796.17524766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9362171E+00 (-0.5723380E+00)
number of electron 135.9999987 magnetization 1.1435449
augmentation part -8.1357628 magnetization -1.1042539
Broyden mixing:
rms(total) = 0.77017E+01 rms(broyden)= 0.77016E+01
rms(prec ) = 0.77037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.4690 2.1767 1.4321 1.4321 1.8749 0.9605 1.1927 1.1927 1.0636 1.0636
0.3765 0.9254 0.9254 0.6836 0.6836 0.7452 0.7452 0.3711 0.3711 0.4135
0.4135 0.6483 0.6483 0.4513 0.4513 0.4876 0.4876 0.5833 0.5833 0.0341
0.4813 0.4813 0.4835 0.4835 0.3437 0.3437 0.1962 0.1962 0.1748 0.3552
0.3552 0.2372 0.3021 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13197.55801605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.22985672
PAW double counting = 4540965.44956488 -4540413.52285187
entropy T*S EENTRO = -0.01656455
eigenvalues EBANDS = -804.29704005
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.22892633 eV
energy without entropy = 795.24549088 energy(sigma->0) = 795.23444785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1655
total energy-change (2. order) : 0.1023916E+01 (-0.1816189E+00)
number of electron 135.9999987 magnetization 1.0351519
augmentation part -8.1369902 magnetization -1.1581782
Broyden mixing:
rms(total) = 0.74829E+01 rms(broyden)= 0.74829E+01
rms(prec ) = 0.74849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.5688 2.1394 1.1660 1.2934 1.2934 1.5139 1.3346 1.3346 0.4986 0.5041
0.5041 0.8134 0.8134 0.8375 0.8375 0.6461 0.6461 0.5049 0.5049 0.4106
0.4106 0.4170 0.4170 0.6424 0.0360 0.3082 0.3082 0.4195 0.4195 0.5181
0.5049 0.5049 0.4061 0.4061 0.1350 0.1624 0.3562 0.2727 0.2727 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13197.51542925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.73502772
PAW double counting = 4546121.11636289 -4545569.19006218
entropy T*S EENTRO = -0.01695028
eigenvalues EBANDS = -803.80974155
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.25284260 eV
energy without entropy = 796.26979288 energy(sigma->0) = 796.25849269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1757
total energy-change (2. order) : 0.8019614E+01 (-0.3107826E+01)
number of electron 135.9999983 magnetization 0.9164993
augmentation part -8.2529495 magnetization -0.5855272
Broyden mixing:
rms(total) = 0.90123E+01 rms(broyden)= 0.90122E+01
rms(prec ) = 0.90325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.5696 2.1906 1.1506 1.2576 1.2576 1.5071 1.2499 1.2499 0.4831 0.4945
0.4945 0.8998 0.8998 0.5461 0.5461 0.4066 0.4066 0.6757 0.6757 0.6328
0.6328 0.5895 0.5895 0.4989 0.4989 0.0695 0.0695 0.3188 0.3188 0.5263
0.3354 0.3354 0.4544 0.4544 0.4233 0.4233 0.3717 0.1662 0.2372 0.2372
0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.76500149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.55308507
PAW double counting = 4519312.21845899 -4518760.27484525
entropy T*S EENTRO = -0.02423112
eigenvalues EBANDS = -794.73252988
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.27245688 eV
energy without entropy = 804.29668800 energy(sigma->0) = 804.28053392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2093976E+01 (-0.3751708E+00)
number of electron 135.9999984 magnetization 1.0423305
augmentation part -8.2476026 magnetization -0.5140818
Broyden mixing:
rms(total) = 0.93742E+01 rms(broyden)= 0.93742E+01
rms(prec ) = 0.93890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.5576 2.1733 1.1752 1.2255 1.2255 1.5006 1.2971 1.2971 0.5115 0.7137
0.7137 0.4596 0.4596 0.9344 0.9344 0.7110 0.7110 0.4161 0.4161 0.5789
0.5789 0.5176 0.5176 0.0157 0.3479 0.3479 0.5638 0.5638 0.2578 0.2578
0.5391 0.4391 0.4391 0.4893 0.4266 0.4266 0.1342 0.1342 0.3596 0.2319
0.2319 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13206.50831463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.95195079
PAW double counting = 4510305.23613444 -4509753.29810090
entropy T*S EENTRO = -0.02869651
eigenvalues EBANDS = -793.67428146
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.17848085 eV
energy without entropy = 802.20717736 energy(sigma->0) = 802.18804636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1137910E+01 (-0.6431571E-01)
number of electron 135.9999984 magnetization 1.1212701
augmentation part -8.2515801 magnetization -0.4543322
Broyden mixing:
rms(total) = 0.94255E+01 rms(broyden)= 0.94255E+01
rms(prec ) = 0.94413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
2.5580 2.1769 1.4144 1.4144 0.9488 1.5036 1.3022 1.3022 0.6136 0.6136
0.6950 0.6950 0.9287 0.9287 0.2567 0.2567 0.6114 0.6114 0.4450 0.4450
0.6949 0.6949 0.0522 0.4826 0.4826 0.3502 0.3502 0.5773 0.5773 0.2691
0.2691 0.1223 0.1223 0.4577 0.4577 0.5391 0.5101 0.4237 0.4237 0.3612
0.2308 0.2308 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.51896641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.00272317
PAW double counting = 4497581.43818820 -4497029.48310251
entropy T*S EENTRO = -0.02862212
eigenvalues EBANDS = -794.49207398
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.31639071 eV
energy without entropy = 803.34501283 energy(sigma->0) = 803.32593141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5094284E+00 (-0.1477657E-01)
number of electron 135.9999983 magnetization 0.9404867
augmentation part -8.2546455 magnetization -0.6402089
Broyden mixing:
rms(total) = 0.95200E+01 rms(broyden)= 0.95200E+01
rms(prec ) = 0.95362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
2.5700 2.1385 1.4795 1.4795 0.9316 1.5090 1.3393 1.3393 0.7174 0.7252
0.7252 0.5507 0.5507 0.9196 0.9196 0.6463 0.6463 0.7036 0.7036 0.4537
0.4537 0.1238 0.1238 0.4796 0.4796 0.5224 0.5224 0.3518 0.3518 0.2470
0.2470 0.1352 0.1352 0.5428 0.5428 0.5139 0.4762 0.4232 0.4232 0.3616
0.1924 0.2304 0.2304 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.20891808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.55483800
PAW double counting = 4491408.93552716 -4490856.97312818
entropy T*S EENTRO = -0.02914524
eigenvalues EBANDS = -794.74736929
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.82581908 eV
energy without entropy = 803.85496432 energy(sigma->0) = 803.83553416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1633
total energy-change (2. order) : 0.2512970E+00 (-0.4749419E-01)
number of electron 135.9999983 magnetization 3.3337681
augmentation part -8.2557579 magnetization 1.7745894
Broyden mixing:
rms(total) = 0.94137E+01 rms(broyden)= 0.94137E+01
rms(prec ) = 0.94302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
2.5346 1.8951 1.8951 1.0501 1.0501 1.4368 1.3896 1.3896 0.5977 0.5977
0.2361 0.7390 0.7390 0.6244 0.6244 0.5487 0.5487 0.7136 0.7136 0.0108
0.5187 0.5187 0.2816 0.2816 0.6080 0.3999 0.3999 0.1073 0.4048 0.4048
0.3102 0.3102 0.2285 0.2285 0.2648 0.5247 0.5143 0.4150 0.4150 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13205.33354257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.49383726
PAW double counting = 4499536.12217667 -4498984.16200732
entropy T*S EENTRO = -0.02834809
eigenvalues EBANDS = -794.43101603
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.07711610 eV
energy without entropy = 804.10546419 energy(sigma->0) = 804.08656546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1579
total energy-change (2. order) : 0.3481284E+02 (-0.4452478E+01)
number of electron 135.9999986 magnetization 3.4111538
augmentation part -8.2609756 magnetization 0.9734044
Broyden mixing:
rms(total) = 0.13177E+02 rms(broyden)= 0.13177E+02
rms(prec ) = 0.13212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
2.5325 1.9581 1.9581 1.5841 1.3847 1.3847 1.0140 1.0140 0.6093 0.6093
0.8566 0.8566 0.1717 0.5465 0.5465 0.7031 0.7031 0.7080 0.7080 0.0412
0.5120 0.5120 0.3911 0.3911 0.3077 0.3077 0.2809 0.2809 0.0761 0.1726
0.1726 0.5884 0.4394 0.4394 0.3002 0.3002 0.3178 0.5030 0.4253 0.4391
0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13203.67728452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.28120935
PAW double counting = 4355136.39170456 -4354581.16654928
entropy T*S EENTRO = -0.00884307
eigenvalues EBANDS = -795.77155700
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 838.88995205 eV
energy without entropy = 838.89879512 energy(sigma->0) = 838.89289974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3863422E+01 (-0.5118278E+00)
number of electron 135.9999986 magnetization 3.4250719
augmentation part -8.2697110 magnetization 1.1714231
Broyden mixing:
rms(total) = 0.12788E+02 rms(broyden)= 0.12788E+02
rms(prec ) = 0.12822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
2.5183 1.9899 1.9899 1.5855 1.1121 1.1121 1.4110 1.4110 0.6149 0.6149
0.7874 0.7874 0.5559 0.5559 0.1545 0.6814 0.6814 0.7116 0.7116 0.5254
0.5254 0.0088 0.2910 0.2910 0.3695 0.3695 0.2100 0.2100 0.5935 0.2726
0.2726 0.1507 0.1507 0.4329 0.4329 0.3036 0.3036 0.3222 0.4201 0.4201
0.4931 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.85245234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.62556424
PAW double counting = 4364479.38238782 -4363920.49246712
entropy T*S EENTRO = 0.00212122
eigenvalues EBANDS = -795.06434177
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.75337427 eV
energy without entropy = 842.75125305 energy(sigma->0) = 842.75266719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1993
total energy-change (2. order) : 0.1402728E+01 (-0.3205193E-01)
number of electron 135.9999986 magnetization 3.4351176
augmentation part -8.2697590 magnetization 1.1843977
Broyden mixing:
rms(total) = 0.13027E+02 rms(broyden)= 0.13027E+02
rms(prec ) = 0.13060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.5124 1.9958 1.9958 1.5808 1.4706 1.4706 1.1116 1.1116 0.5809 0.5809
0.7505 0.7505 0.5368 0.5368 0.7557 0.1010 0.6431 0.6431 0.6584 0.6584
0.2821 0.2821 0.1060 0.1060 0.0378 0.4125 0.4125 0.2360 0.2360 0.5256
0.5256 0.3152 0.3152 0.1846 0.4514 0.4514 0.3024 0.3024 0.4747 0.4747
0.4098 0.4098 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.67935599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.44821251
PAW double counting = 4365032.97218231 -4364472.84157064
entropy T*S EENTRO = 0.00182988
eigenvalues EBANDS = -795.25246146
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 844.15610229 eV
energy without entropy = 844.15427241 energy(sigma->0) = 844.15549233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.5538714E+00 (-0.2839056E-02)
number of electron 135.9999986 magnetization 3.3720785
augmentation part -8.2688165 magnetization 1.1205601
Broyden mixing:
rms(total) = 0.12982E+02 rms(broyden)= 0.12982E+02
rms(prec ) = 0.13015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
2.4590 1.9810 1.9810 1.5835 1.2279 1.2279 1.4417 1.4417 0.5675 0.5675
0.7945 0.7945 0.3645 0.3645 0.5425 0.5425 0.0812 0.6573 0.6573 0.7115
0.6862 0.6862 0.0176 0.3570 0.3570 0.2338 0.2338 0.3903 0.3903 0.5136
0.5136 0.1212 0.1836 0.1836 0.4586 0.4586 0.3083 0.3083 0.3050 0.4212
0.4212 0.4282 0.4860 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.99469705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.36448496
PAW double counting = 4367484.93413526 -4366924.39078834
entropy T*S EENTRO = 0.00244704
eigenvalues EBANDS = -794.88032900
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 844.70997365 eV
energy without entropy = 844.70752661 energy(sigma->0) = 844.70915797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1577
total energy-change (2. order) :-0.2639700E+01 (-0.2761536E-01)
number of electron 135.9999985 magnetization 3.1855887
augmentation part -8.2680529 magnetization 0.8411767
Broyden mixing:
rms(total) = 0.13349E+02 rms(broyden)= 0.13349E+02
rms(prec ) = 0.13383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.4901 1.8902 1.4619 1.4619 1.5577 1.5577 1.1767 0.7059 0.7059 0.3280
0.3656 0.3656 0.1865 0.1341 0.8162 0.4530 0.4530 0.5390 0.5390 0.6782
0.6782 0.6617 0.5960 0.5960 0.3004 0.3004 0.3754 0.3754 0.0738 0.2065
0.2065 0.1722 0.1722 0.5789 0.4402 0.4402 0.2792 0.4332 0.4332 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.73042223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.39586301
PAW double counting = 4352846.00935973 -4352287.65325703
entropy T*S EENTRO = -0.00589294
eigenvalues EBANDS = -795.55734203
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.07027318 eV
energy without entropy = 842.07616612 energy(sigma->0) = 842.07223750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1538
total energy-change (2. order) : 0.8799824E+02 (-0.3770181E+01)
number of electron 135.9999985 magnetization 2.8004310
augmentation part -8.3042366 magnetization 0.7440922
Broyden mixing:
rms(total) = 0.12222E+02 rms(broyden)= 0.12222E+02
rms(prec ) = 0.12272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.4940 1.8921 1.4016 1.4016 1.5181 1.5181 1.4780 0.6823 0.6823 0.3461
0.3461 0.2986 0.2986 0.5417 0.5417 0.7672 0.5940 0.5940 0.6696 0.6696
0.6139 0.6139 0.0089 0.3350 0.3350 0.0930 0.0930 0.6392 0.2389 0.2389
0.0966 0.5850 0.4104 0.4104 0.4402 0.4402 0.2490 0.3403 0.3403 0.4460
0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13203.56225444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -201.49226329
PAW double counting = 4512614.12156753 -4511992.51441178
entropy T*S EENTRO = -0.01395362
eigenvalues EBANDS = -792.87386484
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.06851026 eV
energy without entropy = 930.08246388 energy(sigma->0) = 930.07316146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7207193E+02 (-0.5052006E+00)
number of electron 135.9999985 magnetization 1.6970529
augmentation part -8.3316396 magnetization -0.1816257
Broyden mixing:
rms(total) = 0.11625E+02 rms(broyden)= 0.11625E+02
rms(prec ) = 0.11688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.4911 1.8819 1.5506 1.4063 1.4063 1.4099 1.4099 0.8526 0.8526 0.3871
0.3871 0.6954 0.6954 0.2829 0.2829 0.5203 0.5203 0.8004 0.3417 0.3417
0.0101 0.1098 0.1098 0.6497 0.6497 0.5797 0.5797 0.6048 0.6048 0.4657
0.4657 0.2441 0.2441 0.4481 0.4481 0.0985 0.2663 0.2663 0.2475 0.4530
0.4276 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13200.05594790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -207.34032465
PAW double counting = 4531650.69271035 -4531093.97953393
entropy T*S EENTRO = -0.00130785
eigenvalues EBANDS = -797.72270782
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 857.99657889 eV
energy without entropy = 857.99788674 energy(sigma->0) = 857.99701484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3160238E+02 (-0.5114098E+01)
number of electron 135.9999987 magnetization 1.6669286
augmentation part -8.2338891 magnetization 0.1345770
Broyden mixing:
rms(total) = 0.14081E+02 rms(broyden)= 0.14080E+02
rms(prec ) = 0.14089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6316
2.4904 1.8811 1.5509 1.4789 1.4789 1.2948 1.2948 0.9041 0.9041 0.4048
0.4048 0.8822 0.7044 0.7044 0.3325 0.3325 0.5283 0.5283 0.0840 0.6372
0.6372 0.5747 0.5747 0.6077 0.6077 0.4690 0.4690 0.3426 0.3426 0.0337
0.1137 0.1137 0.2298 0.2298 0.0814 0.4466 0.4466 0.2457 0.2687 0.2687
0.4454 0.4360 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13203.11706599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.40955173
PAW double counting = 4533962.12729566 -4533410.86120356
entropy T*S EENTRO = -0.00485696
eigenvalues EBANDS = -799.74410982
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.39419830 eV
energy without entropy = 826.39905527 energy(sigma->0) = 826.39581729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2113
total energy-change (2. order) : 0.2906877E+01 (-0.5772232E+01)
number of electron 135.9999988 magnetization 1.3298298
augmentation part -8.2202049 magnetization 0.4937258
Broyden mixing:
rms(total) = 0.12042E+02 rms(broyden)= 0.12042E+02
rms(prec ) = 0.12054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.4884 1.9115 1.5193 1.5193 1.0236 1.0236 1.5365 1.3395 1.3395 0.3843
0.3843 0.8680 0.7001 0.7001 0.5445 0.5445 0.3337 0.3337 0.6113 0.6113
0.5720 0.5720 0.5966 0.5966 0.0516 0.4841 0.4841 0.3412 0.3412 0.0081
0.0899 0.0899 0.0680 0.2235 0.2235 0.1649 0.4048 0.4048 0.2931 0.2931
0.4358 0.3872 0.3872 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13202.36061132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.91868889
PAW double counting = 4532190.05794553 -4531638.43174232
entropy T*S EENTRO = -0.02359812
eigenvalues EBANDS = -797.42591980
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 829.30107578 eV
energy without entropy = 829.32467390 energy(sigma->0) = 829.30894182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.3514654E+00 (-0.4045123E+01)
number of electron 135.9999984 magnetization -1.4823198
augmentation part -8.2914063 magnetization -2.5537831
Broyden mixing:
rms(total) = 0.12164E+02 rms(broyden)= 0.12163E+02
rms(prec ) = 0.12205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.4861 1.9623 1.5266 1.5266 1.3544 1.3544 1.2477 1.1324 0.6040 0.6040
0.8659 0.8659 0.5236 0.5236 0.6470 0.4123 0.4123 0.0633 0.0633 0.1102
0.1102 0.5723 0.5723 0.5151 0.5151 0.4609 0.4609 0.4781 0.4781 0.2883
0.2883 0.2320 0.2320 0.3188 0.3188 0.3451 0.0116 0.0987 0.0987 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13201.83577197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.22604905
PAW double counting = 4520560.19329237 -4520008.13264637
entropy T*S EENTRO = -0.02160622
eigenvalues EBANDS = -794.72836824
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 829.65254121 eV
energy without entropy = 829.67414744 energy(sigma->0) = 829.65974329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.8064418E+00 (-0.1121083E+02)
number of electron 135.9999983 magnetization -1.4603158
augmentation part -8.2781879 magnetization 0.3165521
Broyden mixing:
rms(total) = 0.11764E+02 rms(broyden)= 0.11764E+02
rms(prec ) = 0.11800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.4661 1.9818 1.5901 1.5901 1.4083 1.4083 1.2180 1.2180 0.6023 0.6023
0.6183 0.6183 0.7406 0.7406 0.7406 0.4172 0.4172 0.5763 0.5763 0.5243
0.5243 0.4662 0.4662 0.5336 0.4329 0.3837 0.3837 0.2912 0.2912 0.2467
0.2467 0.2945 0.2945 0.0798 0.0947 0.0947 0.0345 0.0113 0.0717 0.1568
0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13204.60319819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.77681287
PAW double counting = 4521165.03113665 -4520613.17716583
entropy T*S EENTRO = -0.04997814
eigenvalues EBANDS = -790.36868935
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.45898298 eV
energy without entropy = 830.50896112 energy(sigma->0) = 830.47564236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1802
total energy-change (2. order) :-0.1446467E+00 (-0.1047295E+01)
number of electron 135.9999983 magnetization -1.2433731
augmentation part -8.2545761 magnetization 1.3720828
Broyden mixing:
rms(total) = 0.10371E+02 rms(broyden)= 0.10371E+02
rms(prec ) = 0.10406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.4745 1.9592 1.7456 1.5013 1.5013 1.5208 1.2070 1.2070 0.6011 0.6011
0.8217 0.6758 0.6758 0.6490 0.6490 0.6169 0.6169 0.3982 0.3982 0.4766
0.4766 0.5697 0.5058 0.5058 0.1126 0.1126 0.0751 0.0751 0.2747 0.2747
0.3121 0.3121 0.0108 0.0679 0.2398 0.2398 0.1200 0.1857 0.3823 0.3823
0.4485 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13214.11801473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.32750739
PAW double counting = 4523047.79966516 -4522496.05567058
entropy T*S EENTRO = -0.01065639
eigenvalues EBANDS = -780.37717053
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.31433624 eV
energy without entropy = 830.32499264 energy(sigma->0) = 830.31788838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1817
total energy-change (2. order) :-0.3988708E+01 (-0.2226967E+00)
number of electron 135.9999984 magnetization -1.2598435
augmentation part -8.2477508 magnetization 1.2834262
Broyden mixing:
rms(total) = 0.97175E+01 rms(broyden)= 0.97175E+01
rms(prec ) = 0.97479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.5055 1.9591 1.5455 1.5455 1.6906 1.5775 1.2020 1.2020 0.8068 0.8068
0.5975 0.5975 0.9038 0.8247 0.4117 0.4117 0.1237 0.1237 0.5057 0.5057
0.6319 0.6319 0.0658 0.0658 0.0105 0.2396 0.2396 0.2829 0.2829 0.4269
0.4269 0.5696 0.5696 0.4973 0.4973 0.0751 0.1211 0.1755 0.4733 0.4733
0.3105 0.3105 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13214.20996458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.14882107
PAW double counting = 4526716.66730622 -4526164.99957429
entropy T*S EENTRO = -0.01523733
eigenvalues EBANDS = -780.37177162
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.32562802 eV
energy without entropy = 826.34086535 energy(sigma->0) = 826.33070713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3210225E+00 (-0.2315299E+00)
number of electron 135.9999983 magnetization -1.3231639
augmentation part -8.2583305 magnetization 0.8266859
Broyden mixing:
rms(total) = 0.95657E+01 rms(broyden)= 0.95657E+01
rms(prec ) = 0.96038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.4989 1.9680 1.6292 1.6292 1.7886 1.5180 1.3742 1.1564 1.1564 0.6076
0.6076 0.7895 0.7895 0.8068 0.1482 0.1482 0.0847 0.0847 0.4155 0.4155
0.5040 0.5040 0.5053 0.5053 0.6354 0.6354 0.6306 0.5809 0.5809 0.0109
0.2357 0.2357 0.2781 0.2781 0.0842 0.1183 0.1812 0.4124 0.4124 0.4836
0.4836 0.2918 0.2918 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13214.81480242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.28769804
PAW double counting = 4490686.12250299 -4490134.46649825
entropy T*S EENTRO = -0.01122830
eigenvalues EBANDS = -779.94136116
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.00460551 eV
energy without entropy = 826.01583381 energy(sigma->0) = 826.00834827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.1260576E+02 (-0.8801917E+00)
number of electron 135.9999986 magnetization -0.2981719
augmentation part -8.2053442 magnetization 0.9303498
Broyden mixing:
rms(total) = 0.89109E+01 rms(broyden)= 0.89108E+01
rms(prec ) = 0.89360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.5941 2.1660 1.6372 1.5677 1.2406 1.2406 1.2025 0.9847 0.9847 0.5461
0.5461 0.6881 0.6881 0.1608 0.1608 0.5118 0.5118 0.6775 0.6775 0.6285
0.6285 0.5416 0.5416 0.3632 0.3632 0.0185 0.2450 0.2450 0.0261 0.0831
0.1242 0.1242 0.1089 0.4150 0.4150 0.5358 0.4845 0.2422 0.3034 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13222.98084623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.92372928
PAW double counting = 4432318.20357050 -4431766.57898271
entropy T*S EENTRO = 0.00461527
eigenvalues EBANDS = -768.51795681
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 838.61036144 eV
energy without entropy = 838.60574617 energy(sigma->0) = 838.60882302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2995853E+01 (-0.5742280E+01)
number of electron 135.9999987 magnetization -0.3936953
augmentation part -8.0366262 magnetization 2.3387010
Broyden mixing:
rms(total) = 0.76617E+01 rms(broyden)= 0.76614E+01
rms(prec ) = 0.76738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
2.5944 2.1313 1.6361 1.6361 1.3164 1.2076 1.2076 0.9998 0.9998 0.5471
0.5471 0.7138 0.7138 0.1508 0.1508 0.5152 0.5152 0.6906 0.6906 0.6226
0.6226 0.5229 0.5229 0.3799 0.3799 0.3959 0.3959 0.2139 0.2139 0.0057
0.0640 0.0640 0.1408 0.1408 0.1045 0.1445 0.5484 0.3069 0.3219 0.4971
0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13231.94227717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.73308941
PAW double counting = 4417335.00996866 -4416783.71239938
entropy T*S EENTRO = -0.00410271
eigenvalues EBANDS = -761.40728217
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 835.61450852 eV
energy without entropy = 835.61861123 energy(sigma->0) = 835.61587609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.1820178E+02 (-0.9850216E+01)
number of electron 135.9999993 magnetization -0.4219716
augmentation part -7.9759965 magnetization 3.1379675
Broyden mixing:
rms(total) = 0.29234E+02 rms(broyden)= 0.29233E+02
rms(prec ) = 0.29245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.5864 2.1210 1.6177 1.6177 1.2350 1.2350 1.2706 0.9766 0.9766 0.5639
0.5639 0.7204 0.7204 0.1591 0.1591 0.7117 0.5142 0.5142 0.6645 0.6214
0.6214 0.0763 0.5272 0.5272 0.3814 0.3814 0.5481 0.4928 0.3908 0.3908
0.4212 0.2334 0.2334 0.3479 0.3000 0.0614 0.0614 0.0114 0.1205 0.1205
0.1389 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13234.89052663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.67568142
PAW double counting = 4416855.16560030 -4416304.80160246
entropy T*S EENTRO = 0.00274163
eigenvalues EBANDS = -780.79149783
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.41272428 eV
energy without entropy = 817.40998265 energy(sigma->0) = 817.41181040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1583
total energy-change (2. order) : 0.2252024E+02 (-0.1199335E+02)
number of electron 135.9999990 magnetization -0.6552603
augmentation part -7.9839647 magnetization 2.0263043
Broyden mixing:
rms(total) = 0.73313E+01 rms(broyden)= 0.73305E+01
rms(prec ) = 0.73448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.5828 2.1267 1.6219 1.6219 1.2117 1.2117 1.2113 0.9954 0.9954 0.6821
0.6821 0.7479 0.7479 0.2604 0.2604 0.6981 0.6981 0.6191 0.6191 0.4967
0.4967 0.0841 0.0841 0.4550 0.4550 0.5326 0.4925 0.4925 0.3733 0.3733
0.0285 0.4503 0.3539 0.3539 0.0110 0.3088 0.1863 0.1863 0.1032 0.1032
0.2046 0.1844 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13234.98748362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.99177708
PAW double counting = 4415896.70740213 -4415345.51774697
entropy T*S EENTRO = -0.00038710
eigenvalues EBANDS = -758.68073752
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 839.93296054 eV
energy without entropy = 839.93334764 energy(sigma->0) = 839.93308957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.1428868E+02 (-0.9066356E+01)
number of electron 135.9999991 magnetization -0.6844560
augmentation part -8.0254211 magnetization 0.7083675
Broyden mixing:
rms(total) = 0.15226E+03 rms(broyden)= 0.15226E+03
rms(prec ) = 0.15226E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
2.5727 2.1254 1.6315 1.6064 1.2377 1.2377 1.1879 0.9723 0.9723 0.6805
0.6805 0.7659 0.7659 0.2560 0.2560 0.6972 0.6972 0.6196 0.6196 0.5015
0.5015 0.5444 0.4679 0.4679 0.4873 0.4873 0.3739 0.3739 0.4565 0.3651
0.3397 0.3397 0.0732 0.0732 0.0373 0.0004 0.1684 0.1684 0.0118 0.0871
0.0871 0.2176 0.1832 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13244.96787610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.27988383
PAW double counting = 4436046.36981157 -4435496.60507222
entropy T*S EENTRO = -0.00127970
eigenvalues EBANDS = -766.27510972
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 825.64428070 eV
energy without entropy = 825.64556040 energy(sigma->0) = 825.64470727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) : 0.2424559E+02 (-0.4287697E+02)
number of electron 135.9999988 magnetization -0.9330079
augmentation part -8.0151131 magnetization 3.3689472
Broyden mixing:
rms(total) = 0.67149E+01 rms(broyden)= 0.67138E+01
rms(prec ) = 0.67267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
2.4719 1.7167 1.7167 1.6339 1.2995 1.1028 1.1028 0.8999 0.8999 0.6852
0.6852 0.6830 0.6366 0.6366 0.5736 0.5736 0.5211 0.5211 0.2246 0.2246
0.5019 0.5019 0.4550 0.4550 0.3441 0.3441 0.1419 0.1419 0.0634 0.3888
0.0093 0.0007 0.0119 0.1244 0.1244 0.0980 0.2885 0.2443 0.1857 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13244.26751695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.76948247
PAW double counting = 4435964.32920928 -4435412.90489924
entropy T*S EENTRO = -0.00772117
eigenvalues EBANDS = -743.89340683
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 849.88987332 eV
energy without entropy = 849.89759448 energy(sigma->0) = 849.89244704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1665263E+03 (-0.1249928E+03)
number of electron 135.9999988 magnetization -0.9324867
augmentation part -7.9854504 magnetization 2.2463557
Broyden mixing:
rms(total) = 0.77504E+03 rms(broyden)= 0.77504E+03
rms(prec ) = 0.77504E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
2.4721 1.7452 1.7452 1.6347 1.2657 1.1051 1.1051 0.8993 0.8993 0.6936
0.6936 0.6804 0.6408 0.6408 0.5729 0.5729 0.5248 0.5248 0.2244 0.2244
0.5022 0.5022 0.4544 0.4544 0.3436 0.3436 0.3863 0.1380 0.1380 0.0621
0.2972 0.2473 0.1766 0.1766 0.1353 0.1353 0.1014 0.0119 0.0084 0.0014
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.76895361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.02450695
PAW double counting = 4539135.91059420 -4538585.15924006
entropy T*S EENTRO = -0.01518512
eigenvalues EBANDS = -908.98284176
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 683.36355740 eV
energy without entropy = 683.37874252 energy(sigma->0) = 683.36861911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1727686E+03 (-0.1881328E+03)
number of electron 135.9999988 magnetization -2.3822148
augmentation part -8.0037694 magnetization 2.4108100
Broyden mixing:
rms(total) = 0.71369E+01 rms(broyden)= 0.71303E+01
rms(prec ) = 0.71376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.4537 1.7549 1.7549 1.6358 1.2859 1.1377 1.1377 0.8084 0.8084 0.8931
0.8931 0.7250 0.5302 0.5302 0.5296 0.5296 0.5945 0.5945 0.1924 0.1924
0.2440 0.2440 0.5137 0.5137 0.3243 0.3243 0.4491 0.4248 0.4248 0.3434
0.2594 0.2594 0.2549 0.0470 0.1238 0.1238 0.0958 0.0958 0.0111 0.0002
0.0026 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.91108615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -217.42591521
PAW double counting = 4539158.85692730 -4538607.37514457
entropy T*S EENTRO = -0.02326846
eigenvalues EBANDS = -738.39306305
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 856.13214056 eV
energy without entropy = 856.15540901 energy(sigma->0) = 856.13989671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) : 0.2064979E+02 (-0.2940413E+01)
number of electron 135.9999988 magnetization -2.2069249
augmentation part -8.0281697 magnetization 1.0739292
Broyden mixing:
rms(total) = 0.59875E+01 rms(broyden)= 0.59872E+01
rms(prec ) = 0.60110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
2.4678 1.8478 1.8478 1.6405 1.3082 1.1665 1.1665 0.8029 0.8029 0.9064
0.9064 0.5497 0.5497 0.7263 0.5576 0.5576 0.1942 0.1942 0.6070 0.6070
0.5216 0.5216 0.4898 0.4898 0.3975 0.3975 0.4386 0.4386 0.4346 0.1499
0.1499 0.0386 0.3013 0.2567 0.2567 0.0140 0.0002 0.0032 0.0138 0.1198
0.1198 0.0644 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13271.13341086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.18858720
PAW double counting = 4597827.82282360 -4597277.10518495
entropy T*S EENTRO = 0.00180749
eigenvalues EBANDS = -716.01920904
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 876.78192974 eV
energy without entropy = 876.78012224 energy(sigma->0) = 876.78132724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2294
total energy-change (2. order) :-0.1715008E+03 (-0.1159880E+03)
number of electron 135.9999987 magnetization -1.6190145
augmentation part -7.9193709 magnetization -0.6639319
Broyden mixing:
rms(total) = 0.32048E+03 rms(broyden)= 0.32048E+03
rms(prec ) = 0.32049E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
2.4362 1.8855 1.8855 1.6622 1.2802 1.1913 1.1913 0.7954 0.7954 0.8859
0.8859 0.5771 0.5771 0.2494 0.2494 0.5449 0.5449 0.7260 0.6139 0.6139
0.5161 0.5161 0.5038 0.5038 0.3887 0.3887 0.4376 0.4376 0.4349 0.0615
0.1403 0.1403 0.2962 0.2962 0.2394 0.1524 0.1524 0.1524 0.0702 0.0239
0.0066 0.0080 0.0030 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13271.75999747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -189.94249074
PAW double counting = 4601054.46162270 -4600506.59537678
entropy T*S EENTRO = 0.01870985
eigenvalues EBANDS = -887.30498534
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.28117292 eV
energy without entropy = 705.26246307 energy(sigma->0) = 705.27493631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2001240E+03 (-0.2139624E+03)
number of electron 135.9999986 magnetization -2.4375430
augmentation part -8.0370237 magnetization -3.0171381
Broyden mixing:
rms(total) = 0.60564E+01 rms(broyden)= 0.60514E+01
rms(prec ) = 0.60684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
2.5937 1.7857 1.7857 1.4490 1.2572 1.2572 0.9654 0.8653 0.8653 0.6602
0.6602 0.6892 0.6892 0.3680 0.3680 0.5144 0.5144 0.5646 0.5646 0.5626
0.5206 0.3842 0.3842 0.4608 0.4041 0.4041 0.1006 0.1006 0.1414 0.1414
0.2977 0.2420 0.2179 0.1757 0.1092 0.0244 0.0122 0.0056 0.0018 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13269.77464634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -177.17584642
PAW double counting = 4540047.53957012 -4539491.78649193
entropy T*S EENTRO = -0.00303313
eigenvalues EBANDS = -709.79806662
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.40517638 eV
energy without entropy = 905.40820951 energy(sigma->0) = 905.40618742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1886
total energy-change (2. order) :-0.9265144E+02 (-0.1254042E+02)
number of electron 135.9999997 magnetization -2.7503441
augmentation part -7.7909881 magnetization -0.6786131
Broyden mixing:
rms(total) = 0.35846E+01 rms(broyden)= 0.35838E+01
rms(prec ) = 0.38982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
2.5936 1.7945 1.7945 1.2545 1.2545 0.8205 0.8205 1.0784 1.0784 1.0970
1.0094 0.3924 0.3924 0.6379 0.6379 0.4906 0.4906 0.5931 0.5931 0.4257
0.4257 0.4855 0.4855 0.4854 0.4854 0.3595 0.3595 0.2173 0.2173 0.1116
0.1116 0.1992 0.1992 0.2421 0.2005 0.1060 0.0084 0.0201 0.0201 0.0019
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13259.52740456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.41216653
PAW double counting = 4684208.55334639 -4683657.07618230
entropy T*S EENTRO = -0.03971808
eigenvalues EBANDS = -743.14782482
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.75374079 eV
energy without entropy = 812.79345888 energy(sigma->0) = 812.76698015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1694
total energy-change (2. order) : 0.9123576E+01 (-0.7405657E+01)
number of electron 135.9999997 magnetization -3.0284312
augmentation part -7.8139511 magnetization 0.6197483
Broyden mixing:
rms(total) = 0.46918E+01 rms(broyden)= 0.46913E+01
rms(prec ) = 0.48248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.6225 1.7683 1.7683 1.4065 1.4065 1.2660 1.2660 0.8439 0.8439 0.9951
0.9951 0.3896 0.3896 0.6413 0.6413 0.4693 0.4693 0.6016 0.6016 0.4891
0.4891 0.5181 0.5181 0.4514 0.4514 0.2288 0.2288 0.1144 0.1144 0.2023
0.2023 0.0079 0.0197 0.0197 0.0003 0.0019 0.1068 0.1962 0.2352 0.3579
0.3579 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13258.97268119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.77932839
PAW double counting = 4662293.78558246 -4661739.14916853
entropy T*S EENTRO = -0.00412723
eigenvalues EBANDS = -741.40665080
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.87731702 eV
energy without entropy = 821.88144425 energy(sigma->0) = 821.87869277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3220031E+01 (-0.2176285E+01)
number of electron 135.9999997 magnetization -3.3370864
augmentation part -7.8463285 magnetization 0.5492015
Broyden mixing:
rms(total) = 0.44438E+01 rms(broyden)= 0.44437E+01
rms(prec ) = 0.45686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.6517 1.7748 1.7748 1.3692 1.3692 1.2650 1.2650 1.2234 0.8261 0.8261
0.9167 0.3810 0.3810 0.6217 0.6217 0.6156 0.6156 0.1118 0.1118 0.4675
0.4675 0.5967 0.5967 0.2558 0.2558 0.5138 0.5138 0.4440 0.4440 0.4020
0.4020 0.3667 0.3667 0.2057 0.2057 0.2720 0.0277 0.0117 0.0063 0.0022
0.0002 0.1522 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13257.37818568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.75746364
PAW double counting = 4671878.67585940 -4671329.09926767
entropy T*S EENTRO = -0.00373925
eigenvalues EBANDS = -740.74354604
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 825.09734782 eV
energy without entropy = 825.10108707 energy(sigma->0) = 825.09859423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1915
total energy-change (2. order) : 0.1407863E+02 (-0.1357597E+01)
number of electron 135.9999996 magnetization -3.6176427
augmentation part -7.8629010 magnetization -0.4828079
Broyden mixing:
rms(total) = 0.48592E+01 rms(broyden)= 0.48592E+01
rms(prec ) = 0.49586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
2.7930 1.7666 1.7666 1.5067 1.5067 1.2701 1.2701 1.0545 0.8731 0.8731
0.9290 0.6942 0.6942 0.4054 0.4054 0.5901 0.5901 0.4894 0.4894 0.1203
0.1203 0.5973 0.5973 0.1992 0.1992 0.5207 0.5207 0.4961 0.4961 0.4912
0.4209 0.4209 0.3524 0.3069 0.3069 0.1976 0.1976 0.0541 0.0046 0.0040
0.0040 0.0001 0.1445 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13265.03531007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.22798767
PAW double counting = 4666542.25447810 -4665990.68672883
entropy T*S EENTRO = -0.00894156
eigenvalues EBANDS = -729.52322253
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 839.17597815 eV
energy without entropy = 839.18491970 energy(sigma->0) = 839.17895867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7941360E+01 (-0.8096711E+00)
number of electron 135.9999996 magnetization -3.1047370
augmentation part -7.9375536 magnetization -0.9035160
Broyden mixing:
rms(total) = 0.48547E+01 rms(broyden)= 0.48546E+01
rms(prec ) = 0.49024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
2.2686 2.2686 1.6976 1.4365 1.2641 1.2641 0.8960 0.8960 0.8655 0.7317
0.7317 0.5984 0.5984 0.4117 0.4117 0.1728 0.1728 0.2085 0.2085 0.4892
0.4892 0.5934 0.5934 0.4696 0.4696 0.4584 0.4584 0.4222 0.4222 0.3901
0.1915 0.1915 0.2114 0.1841 0.1282 0.0176 0.0176 0.0043 0.0016 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13267.26604110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -217.95031945
PAW double counting = 4684096.67993148 -4683545.17247834
entropy T*S EENTRO = 0.00723412
eigenvalues EBANDS = -725.58467935
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.11733807 eV
energy without entropy = 847.11010395 energy(sigma->0) = 847.11492670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7901898E+03 (-0.7278973E+03)
number of electron 135.9999998 magnetization -3.1509196
augmentation part -7.8966034 magnetization 0.0937331
Broyden mixing:
rms(total) = 0.41210E+03 rms(broyden)= 0.41210E+03
rms(prec ) = 0.41210E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.2681 2.2681 1.6975 1.4363 1.2648 1.2648 0.8965 0.8965 0.8642 0.7347
0.7347 0.5999 0.5999 0.4116 0.4116 0.5927 0.5927 0.4881 0.4881 0.1731
0.1731 0.2063 0.2063 0.4673 0.4673 0.4600 0.4600 0.4224 0.4224 0.3908
0.2221 0.1915 0.1915 0.1778 0.1287 0.0151 0.0151 0.0099 0.0050 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13261.02549668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.61925349
PAW double counting = 4653209.50993041 -4652678.10761039
entropy T*S EENTRO = 0.00150395
eigenvalues EBANDS = -1488.23524498
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.92751952 eV
energy without entropy = 56.92601557 energy(sigma->0) = 56.92701820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.7837929E+03 (-0.1154855E+03)
number of electron 135.9999996 magnetization -3.3336938
augmentation part -7.8664549 magnetization 1.8186216
Broyden mixing:
rms(total) = 0.61672E+01 rms(broyden)= 0.61609E+01
rms(prec ) = 0.62181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
2.2893 2.2893 1.6976 1.4377 1.2448 1.2448 0.8953 0.8953 0.8930 0.6883
0.6883 0.7263 0.7263 0.4284 0.4284 0.2188 0.2188 0.4853 0.4853 0.5817
0.5817 0.4361 0.4361 0.4484 0.4484 0.4570 0.4108 0.4108 0.2413 0.2413
0.1124 0.1124 0.2769 0.1826 0.1325 0.1325 0.1354 0.0254 0.0164 0.0070
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13262.49199751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.94024949
PAW double counting = 4665931.65422394 -4665380.69447311
entropy T*S EENTRO = -0.01555882
eigenvalues EBANDS = -726.19522431
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 840.72041139 eV
energy without entropy = 840.73597022 energy(sigma->0) = 840.72559767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1367443E+02 (-0.4389911E+01)
number of electron 135.9999996 magnetization -3.2715305
augmentation part -7.9599666 magnetization -0.3976518
Broyden mixing:
rms(total) = 0.50829E+01 rms(broyden)= 0.50825E+01
rms(prec ) = 0.51220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
2.2580 2.2580 1.7462 1.2935 1.2935 1.3307 0.9034 0.9034 0.8939 0.8939
0.9078 0.9078 0.5098 0.5098 0.7240 0.2102 0.2102 0.3590 0.3590 0.4914
0.4914 0.1362 0.1362 0.5756 0.5756 0.4650 0.4650 0.5142 0.3934 0.3934
0.4187 0.4187 0.0233 0.0233 0.0044 0.0007 0.0007 0.0769 0.1810 0.1810
0.1657 0.2869 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13253.44990472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.01902019
PAW double counting = 4659249.91211197 -4658698.46785851
entropy T*S EENTRO = 0.00119143
eigenvalues EBANDS = -741.33423142
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 827.04597926 eV
energy without entropy = 827.04478783 energy(sigma->0) = 827.04558212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2683217E+01 (-0.1579278E+01)
number of electron 135.9999996 magnetization -3.0448036
augmentation part -7.9574716 magnetization -0.1933960
Broyden mixing:
rms(total) = 0.46824E+01 rms(broyden)= 0.46823E+01
rms(prec ) = 0.47172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
2.2475 2.2475 1.7857 1.4492 1.3598 1.3598 1.0420 1.0420 0.9410 0.9410
0.8137 0.8137 0.5167 0.5167 0.7263 0.3561 0.3561 0.4829 0.4829 0.5871
0.5871 0.5490 0.5490 0.2213 0.2213 0.4617 0.4617 0.4279 0.4279 0.3767
0.3767 0.1476 0.1476 0.2574 0.2574 0.1638 0.1638 0.1737 0.0671 0.0217
0.0217 0.0054 0.0010 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13252.33928742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.42427306
PAW double counting = 4644428.47490600 -4643876.96599922
entropy T*S EENTRO = 0.00758298
eigenvalues EBANDS = -743.79385772
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 824.36276226 eV
energy without entropy = 824.35517928 energy(sigma->0) = 824.36023460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2283424E+01 (-0.1759292E+00)
number of electron 135.9999995 magnetization -3.1364458
augmentation part -7.9580822 magnetization -0.7414894
Broyden mixing:
rms(total) = 0.47558E+01 rms(broyden)= 0.47558E+01
rms(prec ) = 0.47876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5685
1.8121 1.8121 1.7288 1.2769 1.2769 1.1934 1.1934 1.0059 0.8409 0.8409
0.4829 0.4829 0.5939 0.5939 0.6311 0.6311 0.5737 0.5737 0.4754 0.4754
0.0411 0.0611 0.0611 0.0073 0.0006 0.0006 0.0584 0.0584 0.1720 0.1720
0.1342 0.1342 0.5440 0.4629 0.4629 0.3347 0.3347 0.3965 0.3965 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13249.43677074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.68949700
PAW double counting = 4665276.25262289 -4664724.65653468
entropy T*S EENTRO = 0.00520801
eigenvalues EBANDS = -746.79938068
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.07933849 eV
energy without entropy = 822.07413048 energy(sigma->0) = 822.07760249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.6589554E+01 (-0.1531764E+01)
number of electron 135.9999993 magnetization -2.8071985
augmentation part -7.9565317 magnetization -0.7065752
Broyden mixing:
rms(total) = 0.43647E+01 rms(broyden)= 0.43646E+01
rms(prec ) = 0.44113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
1.8881 1.7366 1.7366 1.3865 1.3865 1.1645 1.1645 1.0354 0.8429 0.8429
0.5285 0.5285 0.7164 0.5903 0.5903 0.5126 0.5126 0.5005 0.5005 0.2237
0.2237 0.0410 0.0563 0.0563 0.0083 0.0006 0.0006 0.0600 0.0600 0.1288
0.1288 0.1748 0.5985 0.5638 0.5256 0.4371 0.4371 0.3386 0.3849 0.4420
0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13250.17138977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.38520260
PAW double counting = 4695493.00697451 -4694941.65629661
entropy T*S EENTRO = 0.00703251
eigenvalues EBANDS = -749.71502405
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 815.48978470 eV
energy without entropy = 815.48275219 energy(sigma->0) = 815.48744053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4244430E+01 (-0.5626325E+00)
number of electron 135.9999992 magnetization -2.8227640
augmentation part -7.9629922 magnetization -0.7469991
Broyden mixing:
rms(total) = 0.42028E+01 rms(broyden)= 0.42028E+01
rms(prec ) = 0.42345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.1908 1.7699 1.7699 1.4835 1.3191 1.3191 1.1291 1.1291 0.8428 0.8428
0.5325 0.5325 0.6307 0.6307 0.7587 0.5166 0.5166 0.0888 0.0888 0.2595
0.2595 0.0162 0.0006 0.0006 0.0120 0.0386 0.0627 0.1237 0.1237 0.1711
0.5157 0.5157 0.5754 0.5754 0.5590 0.5362 0.3297 0.4189 0.4189 0.4066
0.4066 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13247.69197848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.41046731
PAW double counting = 4724274.76301091 -4723723.36114869
entropy T*S EENTRO = 0.00653832
eigenvalues EBANDS = -751.46429088
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 811.24535456 eV
energy without entropy = 811.23881624 energy(sigma->0) = 811.24317512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2197014E+01 (-0.1050528E+01)
number of electron 135.9999990 magnetization -2.8706959
augmentation part -7.9904135 magnetization -0.9289884
Broyden mixing:
rms(total) = 0.45014E+01 rms(broyden)= 0.45014E+01
rms(prec ) = 0.45182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
2.0748 1.8200 1.8200 1.6645 1.3052 1.3052 1.1298 1.1298 0.8372 0.8372
0.7074 0.7074 0.7604 0.5155 0.5155 0.5603 0.5603 0.4443 0.4443 0.6033
0.6033 0.5547 0.5547 0.5421 0.2441 0.2441 0.4222 0.4222 0.4249 0.4249
0.3343 0.3343 0.1063 0.1063 0.1675 0.1244 0.1244 0.0544 0.0544 0.0128
0.0006 0.0006 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13246.54829800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.19068263
PAW double counting = 4728975.35304518 -4728426.21698064
entropy T*S EENTRO = 0.00986639
eigenvalues EBANDS = -751.36827260
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 813.44236839 eV
energy without entropy = 813.43250200 energy(sigma->0) = 813.43907959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.1318497E+01 (-0.3335526E+00)
number of electron 135.9999990 magnetization -2.9671233
augmentation part -7.9965990 magnetization -0.9570530
Broyden mixing:
rms(total) = 0.45140E+01 rms(broyden)= 0.45140E+01
rms(prec ) = 0.45298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.0270 2.0270 1.7663 1.6643 1.1698 1.1698 1.1145 1.1145 0.9889 0.9889
0.6947 0.6947 0.5293 0.5293 0.4932 0.4932 0.2958 0.2958 0.5229 0.5229
0.6825 0.6825 0.1930 0.1930 0.0194 0.0416 0.0416 0.0115 0.0006 0.0006
0.0838 0.0838 0.1186 0.5982 0.5982 0.2795 0.4063 0.4063 0.4945 0.4945
0.3613 0.4109 0.4109 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.41196006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.97309245
PAW double counting = 4732081.84211147 -4731530.61364636
entropy T*S EENTRO = 0.01172947
eigenvalues EBANDS = -752.49796711
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 814.76086567 eV
energy without entropy = 814.74913619 energy(sigma->0) = 814.75695584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4662219E+00 (-0.1057672E+00)
number of electron 135.9999990 magnetization -3.2811383
augmentation part -7.9974557 magnetization -1.2176522
Broyden mixing:
rms(total) = 0.44480E+01 rms(broyden)= 0.44480E+01
rms(prec ) = 0.44627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.9710 1.9136 1.5019 1.5019 1.2186 1.2186 0.9657 0.9657 1.0366 0.9073
0.6512 0.6512 0.5152 0.5152 0.4216 0.4216 0.6709 0.6709 0.6426 0.6426
0.4678 0.4678 0.3883 0.3883 0.5036 0.5036 0.4493 0.0703 0.2847 0.2847
0.2728 0.1265 0.1265 0.0507 0.0507 0.0348 0.0348 0.0039 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13244.39920802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.44746326
PAW double counting = 4739326.32140544 -4738775.09557377
entropy T*S EENTRO = 0.01278659
eigenvalues EBANDS = -753.50099386
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 814.29464381 eV
energy without entropy = 814.28185722 energy(sigma->0) = 814.29038162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1909
total energy-change (2. order) :-0.6693429E+01 (-0.5615838E+01)
number of electron 135.9999992 magnetization -3.3048944
augmentation part -7.9482151 magnetization -0.4450120
Broyden mixing:
rms(total) = 0.39490E+01 rms(broyden)= 0.39488E+01
rms(prec ) = 0.40115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
2.1789 1.8436 1.5496 1.5496 1.1830 1.1830 1.1754 0.9639 0.9639 0.8535
0.4785 0.4785 0.6482 0.6482 0.5023 0.5023 0.0878 0.6649 0.6649 0.6629
0.6285 0.5143 0.5143 0.5092 0.5092 0.5201 0.4530 0.3002 0.3002 0.2609
0.2609 0.2986 0.1285 0.1217 0.0611 0.0611 0.0257 0.0257 0.0004 0.0004
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13243.34719671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.49082373
PAW double counting = 4747297.72113406 -4746746.45563373
entropy T*S EENTRO = 0.00304611
eigenvalues EBANDS = -757.23300187
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.60121482 eV
energy without entropy = 807.59816871 energy(sigma->0) = 807.60019945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) : 0.1181963E+02 (-0.2485291E+01)
number of electron 135.9999987 magnetization -3.5384779
augmentation part -8.0137893 magnetization -0.5193727
Broyden mixing:
rms(total) = 0.35998E+01 rms(broyden)= 0.35997E+01
rms(prec ) = 0.36149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.2805 1.8285 1.5336 1.5336 1.0944 1.0944 0.9649 0.9649 1.0214 0.7577
0.7577 0.8442 0.8442 0.4813 0.4813 0.4947 0.4947 0.6474 0.6474 0.6645
0.0776 0.5497 0.5497 0.5432 0.4889 0.4889 0.4342 0.4342 0.2679 0.2679
0.3186 0.2888 0.2888 0.2060 0.1281 0.0617 0.0617 0.0354 0.0354 0.0033
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13242.56619298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.94887792
PAW double counting = 4727201.67269614 -4726650.43795274
entropy T*S EENTRO = -0.00110676
eigenvalues EBANDS = -753.70141529
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 819.42084113 eV
energy without entropy = 819.42194790 energy(sigma->0) = 819.42121006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4979562E+01 (-0.8683196E+00)
number of electron 135.9999985 magnetization -3.2826882
augmentation part -8.0395138 magnetization -0.5458443
Broyden mixing:
rms(total) = 0.33610E+01 rms(broyden)= 0.33610E+01
rms(prec ) = 0.33736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
2.1940 1.7904 1.5690 1.5690 1.0638 1.0638 0.9720 0.9720 0.8795 0.8795
0.9325 0.9325 0.8363 0.4902 0.4902 0.4786 0.4786 0.6176 0.6176 0.6684
0.6684 0.6659 0.5349 0.5104 0.5104 0.4390 0.4390 0.0703 0.4298 0.2555
0.2555 0.2870 0.2870 0.2280 0.1762 0.1762 0.0486 0.0486 0.0394 0.0394
0.0029 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13249.10304494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.35137429
PAW double counting = 4750288.97596561 -4749737.84526198
entropy T*S EENTRO = 0.00589346
eigenvalues EBANDS = -746.68546591
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 824.40040264 eV
energy without entropy = 824.39450918 energy(sigma->0) = 824.39843815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8750672E+01 (-0.1072349E+01)
number of electron 135.9999988 magnetization -3.1568278
augmentation part -8.0071220 magnetization -1.0131452
Broyden mixing:
rms(total) = 0.32581E+01 rms(broyden)= 0.32581E+01
rms(prec ) = 0.32766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
2.2018 1.7602 1.7602 1.5662 1.0885 1.0885 1.0163 1.0163 0.9120 0.9120
0.9405 0.9405 0.8137 0.4522 0.4522 0.6564 0.6564 0.4910 0.4910 0.5133
0.5133 0.6736 0.6736 0.6377 0.5284 0.5284 0.5221 0.5221 0.4544 0.2848
0.2848 0.3023 0.3023 0.3066 0.1820 0.1193 0.0305 0.0687 0.0687 0.0364
0.0364 0.0029 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13252.38257162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.02183660
PAW double counting = 4755795.52344396 -4755244.96921162
entropy T*S EENTRO = 0.01841284
eigenvalues EBANDS = -745.92219736
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 815.64973029 eV
energy without entropy = 815.63131745 energy(sigma->0) = 815.64359268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1769
total energy-change (2. order) :-0.2752656E+01 (-0.2354331E+00)
number of electron 135.9999989 magnetization -3.1355073
augmentation part -7.9907757 magnetization -1.0852663
Broyden mixing:
rms(total) = 0.37924E+01 rms(broyden)= 0.37924E+01
rms(prec ) = 0.38153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
2.1595 1.9483 1.4284 1.2057 1.2057 0.8963 0.8963 0.8985 0.8985 0.8806
0.8806 0.6928 0.6928 0.8310 0.4818 0.4818 0.7115 0.6125 0.6125 0.4390
0.4390 0.5649 0.5649 0.5071 0.5071 0.3998 0.2963 0.2963 0.2529 0.2193
0.2193 0.1545 0.1545 0.0717 0.0717 0.0270 0.0270 0.0014 0.0014 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13254.55146337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.86075677
PAW double counting = 4734545.43028079 -4733994.41124073
entropy T*S EENTRO = 0.01339234
eigenvalues EBANDS = -744.12682837
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.89707459 eV
energy without entropy = 812.88368225 energy(sigma->0) = 812.89261047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4533016E+01 (-0.3959391E+00)
number of electron 135.9999989 magnetization -2.9801106
augmentation part -7.9736293 magnetization -1.8831646
Broyden mixing:
rms(total) = 0.38913E+01 rms(broyden)= 0.38912E+01
rms(prec ) = 0.39186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
2.0179 2.0006 1.6279 1.1869 1.1869 0.9128 0.9128 0.8459 0.8459 0.8945
0.8945 0.8266 0.6881 0.6881 0.6000 0.6000 0.7100 0.6076 0.6076 0.5725
0.5725 0.4868 0.4868 0.3975 0.3975 0.3932 0.2616 0.2616 0.3128 0.3128
0.2822 0.1096 0.1096 0.1376 0.1376 0.1783 0.0207 0.0046 0.0030 0.0000
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13265.18813129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.69201986
PAW double counting = 4725343.72933697 -4724792.85108074
entropy T*S EENTRO = -0.00072482
eigenvalues EBANDS = -732.97098001
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.43009094 eV
energy without entropy = 817.43081576 energy(sigma->0) = 817.43033255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6655685E+00 (-0.3951738E+00)
number of electron 135.9999989 magnetization -2.9963158
augmentation part -7.9824228 magnetization -2.5151117
Broyden mixing:
rms(total) = 0.41870E+01 rms(broyden)= 0.41869E+01
rms(prec ) = 0.42084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
2.0213 1.9628 1.7469 1.1855 1.1855 0.8628 0.8628 0.8216 0.8216 0.8726
0.8458 0.8458 0.7457 0.7457 0.6132 0.6132 0.2952 0.7287 0.6222 0.6222
0.5673 0.5673 0.5010 0.4810 0.4810 0.3974 0.3974 0.3614 0.3614 0.2594
0.2594 0.2659 0.1375 0.1375 0.1109 0.1109 0.1171 0.0189 0.0006 0.0006
0.0119 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13265.45462107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.68296515
PAW double counting = 4717754.56899574 -4717203.91746785
entropy T*S EENTRO = 0.00964515
eigenvalues EBANDS = -733.16275508
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 816.76452244 eV
energy without entropy = 816.75487729 energy(sigma->0) = 816.76130739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1104148E+01 (-0.8070554E-01)
number of electron 135.9999988 magnetization -3.0484663
augmentation part -8.0019808 magnetization -2.2684059
Broyden mixing:
rms(total) = 0.44117E+01 rms(broyden)= 0.44117E+01
rms(prec ) = 0.44267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
1.9842 1.9842 1.7020 1.2052 1.2052 0.4969 0.9209 0.9209 0.8083 0.8083
0.7919 0.7919 0.8668 0.5927 0.5927 0.7569 0.7569 0.7482 0.5719 0.5719
0.5923 0.5923 0.3806 0.3806 0.5104 0.5104 0.4965 0.0555 0.0555 0.1151
0.1151 0.3980 0.3980 0.3208 0.3208 0.2162 0.2162 0.1171 0.1171 0.0047
0.0007 0.0005 0.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13264.24917572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.43013529
PAW double counting = 4710392.36172926 -4709841.72922989
entropy T*S EENTRO = 0.01044885
eigenvalues EBANDS = -733.49865761
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.86867030 eV
energy without entropy = 817.85822145 energy(sigma->0) = 817.86518735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3549444E+00 (-0.6737072E-01)
number of electron 135.9999988 magnetization -3.3047280
augmentation part -7.9979676 magnetization -1.9187956
Broyden mixing:
rms(total) = 0.44489E+01 rms(broyden)= 0.44489E+01
rms(prec ) = 0.44665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.0004 1.9723 1.6930 0.8034 1.2354 1.2354 0.8436 0.8436 0.9271 0.9271
0.9934 0.7978 0.7978 0.6153 0.6153 0.7646 0.7646 0.7601 0.5908 0.5908
0.6155 0.5372 0.5372 0.5649 0.3834 0.3834 0.4859 0.4288 0.4288 0.3498
0.3498 0.2523 0.2523 0.1982 0.1353 0.1353 0.1335 0.1335 0.0761 0.0203
0.0203 0.0029 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13263.71454848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.12127386
PAW double counting = 4708983.48285722 -4708432.59517541
entropy T*S EENTRO = -0.00226441
eigenvalues EBANDS = -733.93955984
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.51372592 eV
energy without entropy = 817.51599033 energy(sigma->0) = 817.51448072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.5580236E+00 (-0.8157995E+00)
number of electron 135.9999989 magnetization -3.3980013
augmentation part -7.9942416 magnetization -1.3304795
Broyden mixing:
rms(total) = 0.41468E+01 rms(broyden)= 0.41468E+01
rms(prec ) = 0.41683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.0921 1.7279 1.3674 1.3674 0.8434 0.8845 0.8845 0.9609 0.9609 0.8828
0.8828 0.6081 0.6081 0.6088 0.6088 0.6767 0.6767 0.6220 0.6220 0.5327
0.5327 0.5810 0.3814 0.3814 0.4986 0.4986 0.4274 0.4274 0.3482 0.3482
0.0535 0.0535 0.2447 0.1535 0.1535 0.1309 0.0371 0.0019 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13263.05352678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.90588389
PAW double counting = 4712773.43136363 -4712222.32437206
entropy T*S EENTRO = 0.01201762
eigenvalues EBANDS = -734.49153968
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.07174954 eV
energy without entropy = 818.05973192 energy(sigma->0) = 818.06774367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) : 0.3499967E+00 (-0.2492589E+01)
number of electron 135.9999989 magnetization -4.0816812
augmentation part -7.9960841 magnetization -1.6628880
Broyden mixing:
rms(total) = 0.42576E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.42805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
2.2086 1.7194 1.4369 1.4369 0.9124 1.0391 0.8627 0.8627 0.8977 0.8977
0.7378 0.7378 0.8476 0.5877 0.5877 0.7090 0.7090 0.7091 0.6346 0.4065
0.4065 0.5296 0.5296 0.5302 0.5088 0.5088 0.4679 0.4679 0.3366 0.3366
0.3428 0.2591 0.1545 0.1545 0.1578 0.0285 0.0285 0.0369 0.0013 0.0001
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13252.81237259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.55294284
PAW double counting = 4704955.29310736 -4704403.84162635
entropy T*S EENTRO = 0.01209512
eigenvalues EBANDS = -742.08020514
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.42174626 eV
energy without entropy = 818.40965114 energy(sigma->0) = 818.41771455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1619
total energy-change (2. order) : 0.1966625E+02 (-0.1414048E+01)
number of electron 135.9999986 magnetization -4.9860627
augmentation part -8.0355013 magnetization -2.2041196
Broyden mixing:
rms(total) = 0.39301E+01 rms(broyden)= 0.39300E+01
rms(prec ) = 0.39401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
2.2252 1.7446 0.8284 1.4412 1.4412 1.0818 0.8846 0.8846 0.7328 0.7328
0.8880 0.8880 0.8981 0.5852 0.5852 0.7106 0.7106 0.0594 0.0594 0.4327
0.4327 0.0371 0.0008 0.0005 0.0005 0.1029 0.1760 0.1760 0.6896 0.6896
0.2515 0.3094 0.3094 0.4640 0.4640 0.4968 0.4968 0.5112 0.5112 0.5399
0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13249.69841725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.27031445
PAW double counting = 4720451.22072001 -4719899.66745725
entropy T*S EENTRO = 0.00935110
eigenvalues EBANDS = -740.90957358
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 838.08799926 eV
energy without entropy = 838.07864816 energy(sigma->0) = 838.08488223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1778
total energy-change (2. order) : 0.1515510E+02 (-0.6047840E+00)
number of electron 135.9999985 magnetization -5.2699077
augmentation part -8.0640557 magnetization -2.5191082
Broyden mixing:
rms(total) = 0.41539E+01 rms(broyden)= 0.41539E+01
rms(prec ) = 0.41622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
2.1994 1.7387 1.4061 1.4061 0.7794 0.7794 0.9167 0.9167 1.0744 0.9685
0.9685 0.2417 0.2417 0.5884 0.5884 0.8139 0.6318 0.6318 0.7038 0.6661
0.6661 0.0779 0.0779 0.2323 0.2323 0.4837 0.4837 0.5716 0.5716 0.4509
0.4509 0.5112 0.5112 0.4652 0.3398 0.3398 0.2614 0.2222 0.1112 0.0465
0.0031 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13245.12586959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.29989026
PAW double counting = 4743945.92844224 -4743394.12607607
entropy T*S EENTRO = 0.00893698
eigenvalues EBANDS = -743.54613641
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.24309759 eV
energy without entropy = 853.23416061 energy(sigma->0) = 853.24011859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8363640E+00 (-0.2929675E+00)
number of electron 135.9999988 magnetization -4.8305113
augmentation part -8.0187621 magnetization -2.5755967
Broyden mixing:
rms(total) = 0.44568E+01 rms(broyden)= 0.44568E+01
rms(prec ) = 0.44786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
2.2038 1.8077 1.4323 1.4323 0.6130 0.6130 0.8633 0.8633 1.0742 0.9086
0.9086 0.9572 0.9572 0.8301 0.5660 0.5660 0.6285 0.6285 0.6995 0.6633
0.6633 0.4968 0.4968 0.5687 0.5687 0.3789 0.3789 0.5035 0.5035 0.4372
0.4372 0.4677 0.0619 0.0619 0.3205 0.3205 0.2632 0.2014 0.1130 0.0421
0.0421 0.0014 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13243.60447243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.78438317
PAW double counting = 4748935.33738094 -4748383.60939005
entropy T*S EENTRO = 0.01319359
eigenvalues EBANDS = -747.67655802
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 854.07946156 eV
energy without entropy = 854.06626797 energy(sigma->0) = 854.07506370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6335038E+01 (-0.5808693E+00)
number of electron 135.9999985 magnetization -5.2026451
augmentation part -8.0553209 magnetization -2.4351322
Broyden mixing:
rms(total) = 0.41455E+01 rms(broyden)= 0.41454E+01
rms(prec ) = 0.41545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.1068 1.5819 1.1644 1.1644 1.1705 0.9348 0.9348 0.5675 0.5675 0.8205
0.8205 0.8269 0.8269 0.8122 0.0519 0.0519 0.0031 0.0006 0.0006 0.0542
0.0542 0.3629 0.3629 0.6866 0.6866 0.4768 0.4768 0.6217 0.6217 0.1467
0.5963 0.5199 0.5199 0.3825 0.3825 0.3646 0.3646 0.4194 0.3943 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13243.41196900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.89617867
PAW double counting = 4749117.61542905 -4748565.83638238
entropy T*S EENTRO = 0.00746291
eigenvalues EBANDS = -746.13762931
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.74442330 eV
energy without entropy = 847.73696039 energy(sigma->0) = 847.74193566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1116390E+03 (-0.5473977E+02)
number of electron 136.0000000 magnetization -5.1987209
augmentation part -7.8133724 magnetization -2.4816892
Broyden mixing:
rms(total) = 0.11821E+03 rms(broyden)= 0.11821E+03
rms(prec ) = 0.11822E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5608
2.1399 1.4194 1.3245 1.1500 1.1500 0.8971 0.8971 0.5326 0.5326 0.8597
0.8597 0.8124 0.8124 0.8196 0.3120 0.3120 0.6925 0.6925 0.6200 0.6200
0.4678 0.4678 0.5745 0.3764 0.3764 0.5107 0.5107 0.4373 0.3610 0.3610
0.3837 0.0570 0.0570 0.3059 0.1558 0.0647 0.0647 0.0028 0.0006 0.0006
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13238.87456656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -217.92988977
PAW double counting = 4794395.25268906 -4793845.49763010
entropy T*S EENTRO = 0.00763231
eigenvalues EBANDS = -863.25650922
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.10541641 eV
energy without entropy = 736.09778410 energy(sigma->0) = 736.10287231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.5251433E+01 (-0.2038239E+02)
number of electron 136.0000007 magnetization -4.9479383
augmentation part -7.7260539 magnetization -3.3432634
Broyden mixing:
rms(total) = 0.76729E+02 rms(broyden)= 0.76729E+02
rms(prec ) = 0.76746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
2.1504 1.4182 1.3211 1.1482 1.1482 0.9003 0.9003 0.5333 0.5333 0.8856
0.8856 0.8176 0.8176 0.8361 0.6933 0.6933 0.3232 0.3232 0.5809 0.5809
0.4774 0.4774 0.5938 0.3676 0.3676 0.5115 0.5115 0.4443 0.3618 0.3618
0.3838 0.0692 0.0692 0.3053 0.0765 0.0765 0.0763 0.0096 0.0034 0.0006
0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13238.90884506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.96054464
PAW double counting = 4794238.27007116 -4793688.39163862
entropy T*S EENTRO = -0.00178795
eigenvalues EBANDS = -859.05409625
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.35684933 eV
energy without entropy = 741.35863728 energy(sigma->0) = 741.35744532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.8421857E+03 (-0.1025772E+04)
number of electron 135.9999959 magnetization -7.9849252
augmentation part -8.4602210 magnetization -7.0939998
Broyden mixing:
rms(total) = 0.15646E+04 rms(broyden)= 0.15646E+04
rms(prec ) = 0.15646E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5376
2.1271 1.4842 1.2409 1.1916 1.1916 0.9126 0.9126 0.5306 0.5306 0.8781
0.8781 0.8163 0.8163 0.8352 0.7163 0.7163 0.3211 0.3211 0.4995 0.4995
0.5592 0.5592 0.5864 0.3722 0.3722 0.5109 0.5109 0.4421 0.3602 0.3602
0.3753 0.3022 0.0669 0.0669 0.0767 0.0767 0.0754 0.0087 0.0087 0.0035
0.0006 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13241.49383729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.89541297
PAW double counting = 4792667.06018147 -4792115.35608700
entropy T*S EENTRO = -0.00639309
eigenvalues EBANDS = -1700.54098248
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.82884067 eV
energy without entropy = -100.82244758 energy(sigma->0) = -100.82670964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1747
total energy-change (2. order) : 0.1073888E+04 (-0.2869102E+03)
number of electron 135.9999998 magnetization -6.6476887
augmentation part -8.0116357 magnetization -2.2123615
Broyden mixing:
rms(total) = 0.11991E+02 rms(broyden)= 0.11912E+02
rms(prec ) = 0.11928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
2.0195 1.5724 1.3314 1.1643 1.1643 0.9247 0.9247 0.5604 0.5604 0.8275
0.8275 0.8493 0.8493 0.8379 0.2835 0.2835 0.0966 0.7130 0.7130 0.3932
0.3932 0.5067 0.5067 0.3175 0.3175 0.5655 0.5655 0.5943 0.5154 0.5154
0.4422 0.3586 0.3586 0.3760 0.2748 0.0860 0.0738 0.0401 0.0139 0.0139
0.0032 0.0007 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 10986.30722541
-Hartree energ DENC = -13262.55771568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -130.86195280
PAW double counting = 4737949.29474050 -4737367.20605767
entropy T*S EENTRO = 0.00414727
eigenvalues EBANDS = -722.01812653
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.05872579 eV
energy without entropy = 973.05457852 energy(sigma->0) = 973.05734337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
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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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