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 2024.08.31 06:41:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.923 0.528 0.106- 19 2.31 14 2.39 3 2.43
2 0.857 0.235 0.429- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.197- 8 2.31 17 2.34 7 2.39 1 2.43
4 0.100 0.287 0.337- 18 2.29 2 2.34 7 2.35 8 2.54
5 0.821 0.333 0.027- 14 2.34 23 2.35 7 2.36 10 2.37
6 0.958 0.423 0.519- 8 2.34 13 2.37 24 2.39 11 2.40 9 2.63
7 0.085 0.335 0.139- 21 2.34 4 2.35 5 2.36 3 2.39
8 0.199 0.407 0.390- 3 2.31 6 2.34 22 2.37 4 2.54
9 0.834 0.547 0.521- 11 2.36 27 2.37 6 2.63
10 0.775 0.245 0.882- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.061 0.511 0.654- 16 2.35 9 2.36 25 2.39 6 2.40
12 0.021 0.207 0.764- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.143 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.51
16 0.100 0.435 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.415 0.470 0.121- 19 2.28 30 2.33 3 2.34 23 2.63
18 0.373 0.283 0.423- 4 2.29 29 2.32 20 2.34
19 0.688 0.478 0.204- 17 2.28 1 2.31 24 2.34
20 0.646 0.313 0.344- 18 2.34 23 2.34 2 2.42 24 2.44
21 0.332 0.322 0.014- 7 2.34 26 2.36 30 2.37 23 2.39
22 0.435 0.436 0.520- 24 2.36 8 2.37 29 2.43 25 2.46 27 2.48
23 0.570 0.352 0.146- 20 2.34 5 2.35 21 2.39 17 2.63
24 0.694 0.431 0.402- 19 2.34 22 2.36 6 2.39 20 2.44
25 0.308 0.551 0.541- 35 1.77 11 2.39 22 2.46 27 2.58
26 0.279 0.234 0.870- 12 2.35 21 2.36 28 2.40 15 2.51
27 0.596 0.519 0.651- 35 1.69 9 2.37 32 2.37 22 2.48 25 2.58
28 0.539 0.210 0.755- 10 2.37 26 2.40 31 2.54
29 0.400 0.327 0.621- 18 2.32 15 2.33 31 2.37 22 2.43
30 0.369 0.430 0.921- 32 2.32 17 2.33 16 2.34 21 2.37
31 0.669 0.328 0.729- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.54
32 0.629 0.439 0.813- 30 2.32 14 2.36 27 2.37 31 2.39
33 0.647 0.688 0.628- 34 0.73
34 0.637 0.695 0.562- 33 0.73
35 0.448 0.582 0.658- 27 1.69 25 1.77
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)
0.923385830 0.527843420 0.106287460
0.857188370 0.234873090 0.429395890
0.134236490 0.450233010 0.197053260
0.099559860 0.286628910 0.337013310
0.821462200 0.333052120 0.026907740
0.958390960 0.422521150 0.518834070
0.084995260 0.334796730 0.138725180
0.199217220 0.406606200 0.389529140
0.833509280 0.546869460 0.521263490
0.774675400 0.244631800 0.881609540
0.060519170 0.510962290 0.653542690
0.021305800 0.206886900 0.763709260
0.903197540 0.311801220 0.595769330
0.864206040 0.443570280 0.953008740
0.143365160 0.324414270 0.736569240
0.100297720 0.435421380 0.818643850
0.415118180 0.470060120 0.120798680
0.372691690 0.282977250 0.423288270
0.687803860 0.477787020 0.204016850
0.646089500 0.312920530 0.343637380
0.332314110 0.321735840 0.014402620
0.434871100 0.436442990 0.519966390
0.569805540 0.351697840 0.146386900
0.694281340 0.431053850 0.402484570
0.308098770 0.550661230 0.541030090
0.279324130 0.234399800 0.869735940
0.595692990 0.518792720 0.650770010
0.539364100 0.209899580 0.754542730
0.400433690 0.326956530 0.621322080
0.368998750 0.430037890 0.921285200
0.669468550 0.327910900 0.728914550
0.629167990 0.438873520 0.813096730
0.647267180 0.687799800 0.628361140
0.637341230 0.695265850 0.562304090
0.447815310 0.582286620 0.657685750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
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)
0.92338583 0.52784342 0.10628746
0.85718837 0.23487309 0.42939589
0.13423649 0.45023301 0.19705326
0.09955986 0.28662891 0.33701331
0.82146220 0.33305212 0.02690774
0.95839096 0.42252115 0.51883407
0.08499526 0.33479673 0.13872518
0.19921722 0.40660620 0.38952914
0.83350928 0.54686946 0.52126349
0.77467540 0.24463180 0.88160954
0.06051917 0.51096229 0.65354269
0.02130580 0.20688690 0.76370926
0.90319754 0.31180122 0.59576933
0.86420604 0.44357028 0.95300874
0.14336516 0.32441427 0.73656924
0.10029772 0.43542138 0.81864385
0.41511818 0.47006012 0.12079868
0.37269169 0.28297725 0.42328827
0.68780386 0.47778702 0.20401685
0.64608950 0.31292053 0.34363738
0.33231411 0.32173584 0.01440262
0.43487110 0.43644299 0.51996639
0.56980554 0.35169784 0.14638690
0.69428134 0.43105385 0.40248457
0.30809877 0.55066123 0.54103009
0.27932413 0.23439980 0.86973594
0.59569299 0.51879272 0.65077001
0.53936410 0.20989958 0.75454273
0.40043369 0.32695653 0.62132208
0.36899875 0.43003789 0.92128520
0.66946855 0.32791090 0.72891455
0.62916799 0.43887352 0.81309673
0.64726718 0.68779980 0.62836114
0.63734123 0.69526585 0.56230409
0.44781531 0.58228662 0.65768575
position of ions in cartesian coordinates (Angst):
7.07599795 10.37903795 1.15186484
6.56872020 4.61833306 4.65347490
1.02866765 8.85297670 2.13551741
0.76293716 5.63601292 3.65230086
6.29494698 6.54883714 0.29160617
7.34424577 8.30807562 5.62273971
0.65132718 6.58314158 1.50340084
1.52662148 7.99513837 4.22142857
6.38726496 10.75314888 5.64906797
5.93641506 4.81021955 9.55423180
0.46376445 10.04710260 7.08261205
0.16326848 4.06803780 8.27651582
6.92129307 6.13097857 6.45650713
6.62249731 8.72196677 10.32800350
1.09862156 6.37899023 7.98239236
0.76859146 8.56173414 8.87185625
3.18109213 9.24283915 1.30912670
2.85597369 5.56420996 4.58728504
5.27070976 9.39477395 2.21098365
4.95104845 6.15298767 3.72408763
2.54655626 6.32632400 0.15608494
3.33246073 8.58182216 5.63501096
4.36647683 6.91546980 1.58643290
5.32034734 8.47585496 4.36182993
2.36099168 10.82770683 5.86328375
2.14048874 4.60902671 9.42555451
4.56485495 10.20107313 7.05256380
4.13320103 4.12727643 8.17717575
3.06856341 6.42897895 6.73342892
2.82767432 8.45587803 9.98420725
5.13020445 6.44774482 7.89943650
4.82137722 8.62961391 8.81174067
4.96007313 13.52427625 6.80971305
4.88400958 13.67108194 6.09383562
3.43165350 11.44956004 7.12751147
--------------------------------------------------------------------------------------------------------
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 254501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1467 (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 : 1680
total energy-change (2. order) : 0.5991813E+03 (-0.3891456E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12319.78970312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10013746
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00886393
eigenvalues EBANDS = -196.36615663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.18128786 eV
energy without entropy = 599.19015179 energy(sigma->0) = 599.18424250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6879131E+03 (-0.6533779E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12319.78970312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10013746
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00351033
eigenvalues EBANDS = -884.28461847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.73182038 eV
energy without entropy = -88.72831005 energy(sigma->0) = -88.73065027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7352454E+02 (-0.7174825E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12319.78970312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10013746
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01810136
eigenvalues EBANDS = -957.79456473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.25635767 eV
energy without entropy = -162.23825631 energy(sigma->0) = -162.25032389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3062560E+01 (-0.3042293E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12319.78970312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10013746
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01951119
eigenvalues EBANDS = -960.85571535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.31891812 eV
energy without entropy = -165.29940693 energy(sigma->0) = -165.31241439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.1533394E+00 (-0.1532511E+00)
number of electron 136.0000047 magnetization 30.3239215
augmentation part -6.9930394 magnetization 26.9082115
Broyden mixing:
rms(total) = 0.25229E+01 rms(broyden)= 0.25227E+01
rms(prec ) = 0.26566E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12319.78970312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10013746
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01956470
eigenvalues EBANDS = -961.00900123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.47225751 eV
energy without entropy = -165.45269281 energy(sigma->0) = -165.46573594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1364354E+05 (-0.1300131E+05)
number of electron 136.0000008 magnetization 30.2595288
augmentation part -6.6383408 magnetization 13.9558842
Broyden mixing:
rms(total) = 0.11549E+02 rms(broyden)= 0.11402E+02
rms(prec ) = 0.11978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0175
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12424.71256325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.14681053
PAW double counting = 6196.56573579 -5637.27420402
entropy T*S EENTRO = -0.00506379
eigenvalues EBANDS = -14515.51573418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13809.01277151 eV
energy without entropy = -13809.00770772 energy(sigma->0) = -13809.01108358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) : 0.1370469E+05 (-0.7854689E+03)
number of electron 136.0000035 magnetization 28.8336490
augmentation part -6.8997616 magnetization 17.6244732
Broyden mixing:
rms(total) = 0.30106E+01 rms(broyden)= 0.26261E+01
rms(prec ) = 0.26619E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1878
0.3429 0.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12420.78326034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.82484856
PAW double counting = 6377.71550452 -5817.83377912
entropy T*S EENTRO = -0.00610495
eigenvalues EBANDS = -824.66787131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.32449128 eV
energy without entropy = -104.31838633 energy(sigma->0) = -104.32245630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.3232265E+02 (-0.1583388E+02)
number of electron 136.0000039 magnetization 23.6199512
augmentation part -7.0460909 magnetization 19.5610777
Broyden mixing:
rms(total) = 0.14882E+01 rms(broyden)= 0.14589E+01
rms(prec ) = 0.14941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5421
1.2438 0.0310 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12443.17381321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.60868640
PAW double counting = 8561.20247966 -8001.68768092
entropy T*S EENTRO = -0.00433193
eigenvalues EBANDS = -825.45097922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.64714354 eV
energy without entropy = -136.64281161 energy(sigma->0) = -136.64569956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.9874969E+01 (-0.7453193E+01)
number of electron 136.0000043 magnetization 20.1691948
augmentation part -6.9939774 magnetization 17.1773771
Broyden mixing:
rms(total) = 0.10647E+01 rms(broyden)= 0.10626E+01
rms(prec ) = 0.11012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.7219 0.0310 0.5962 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12501.50641049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.53979701
PAW double counting = 13180.52388112 -12622.32790425
entropy T*S EENTRO = -0.01447994
eigenvalues EBANDS = -778.73327091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.52211300 eV
energy without entropy = -146.50763305 energy(sigma->0) = -146.51728635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.1334101E+01 (-0.7141717E+00)
number of electron 136.0000042 magnetization 17.1660171
augmentation part -6.9540187 magnetization 14.5228356
Broyden mixing:
rms(total) = 0.90259E+00 rms(broyden)= 0.90243E+00
rms(prec ) = 0.92997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
1.9678 0.0310 0.3907 0.7584 0.7584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12534.91877831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.13654637
PAW double counting = 14447.43201890 -13889.57476293
entropy T*S EENTRO = -0.01983187
eigenvalues EBANDS = -744.04598030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.18801240 eV
energy without entropy = -145.16818053 energy(sigma->0) = -145.18140177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.7629429E+03 (-0.6885105E+03)
number of electron 136.0000067 magnetization 17.1708626
augmentation part -6.9078520 magnetization 13.2162475
Broyden mixing:
rms(total) = 0.84765E+01 rms(broyden)= 0.82954E+01
rms(prec ) = 0.90789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
1.9663 0.0310 0.3907 0.7598 0.7598 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12556.82310886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.32555332
PAW double counting = 14652.17212556 -14089.30772603
entropy T*S EENTRO = 0.00131221
eigenvalues EBANDS = -1488.92386683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -908.13094879 eV
energy without entropy = -908.13226099 energy(sigma->0) = -908.13138619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.7581196E+03 (-0.3647469E+03)
number of electron 136.0000037 magnetization 14.3959879
augmentation part -6.9284492 magnetization 12.7266360
Broyden mixing:
rms(total) = 0.16553E+01 rms(broyden)= 0.86999E+00
rms(prec ) = 0.91150E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6729
2.0990 0.8389 0.8389 0.0310 0.4039 0.4907 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12558.20910474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.05664366
PAW double counting = 14639.05056721 -14080.20342399
entropy T*S EENTRO = -0.01715617
eigenvalues EBANDS = -730.65145798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.01135084 eV
energy without entropy = -149.99419467 energy(sigma->0) = -150.00563212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.7221132E+01 (-0.8994314E+01)
number of electron 136.0000033 magnetization 14.0932927
augmentation part -6.9662793 magnetization 12.6239297
Broyden mixing:
rms(total) = 0.89105E+00 rms(broyden)= 0.84493E+00
rms(prec ) = 0.89091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.0724 0.8651 0.8651 0.0310 0.3725 0.4648 0.4648 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12571.00650965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.83406486
PAW double counting = 14782.33440842 -14225.28534014
entropy T*S EENTRO = -0.02222935
eigenvalues EBANDS = -703.05235146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.79021857 eV
energy without entropy = -142.76798921 energy(sigma->0) = -142.78280878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1008404E+02 (-0.5626063E+01)
number of electron 136.0000042 magnetization 10.0231343
augmentation part -6.9526332 magnetization 8.6192957
Broyden mixing:
rms(total) = 0.65577E+00 rms(broyden)= 0.65435E+00
rms(prec ) = 0.68391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
2.2118 1.7213 0.8439 0.0310 0.6055 0.4270 0.3004 0.3004 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12569.63363403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.80106860
PAW double counting = 14622.76603464 -14064.81311684
entropy T*S EENTRO = -0.01790859
eigenvalues EBANDS = -714.45042900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.87425393 eV
energy without entropy = -152.85634534 energy(sigma->0) = -152.86828440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.6813124E+01 (-0.5278911E+00)
number of electron 136.0000042 magnetization 5.3584054
augmentation part -6.9240352 magnetization 4.7006132
Broyden mixing:
rms(total) = 0.49818E+00 rms(broyden)= 0.49806E+00
rms(prec ) = 0.52738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
3.2883 2.1743 0.0310 0.8433 0.6289 0.6289 0.3963 0.3533 0.3533 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12581.63198919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.77165968
PAW double counting = 14043.28024906 -13485.24840956
entropy T*S EENTRO = -0.00363941
eigenvalues EBANDS = -706.38779795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.68737824 eV
energy without entropy = -159.68373883 energy(sigma->0) = -159.68616510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.6760747E+01 (-0.4546476E+00)
number of electron 136.0000042 magnetization 2.3478480
augmentation part -6.8964651 magnetization 2.3216147
Broyden mixing:
rms(total) = 0.34652E+00 rms(broyden)= 0.34650E+00
rms(prec ) = 0.37740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
4.9771 2.1744 1.1415 0.7639 0.7013 0.7013 0.0310 0.4023 0.3408 0.3408
0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12589.18533113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.56918355
PAW double counting = 13474.37441277 -12916.25924409
entropy T*S EENTRO = 0.01560915
eigenvalues EBANDS = -701.90025724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.44812562 eV
energy without entropy = -166.46373476 energy(sigma->0) = -166.45332867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.4925005E+01 (-0.3944734E+00)
number of electron 136.0000041 magnetization 1.2434246
augmentation part -6.8864893 magnetization 1.2770132
Broyden mixing:
rms(total) = 0.22807E+00 rms(broyden)= 0.22804E+00
rms(prec ) = 0.25832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
6.0850 2.3069 1.2426 1.2426 0.0310 0.7015 0.7015 0.6167 0.4044 0.3446
0.3446 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12584.72820533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.34116698
PAW double counting = 13155.62089299 -12597.39929990
entropy T*S EENTRO = 0.03407595
eigenvalues EBANDS = -708.63529623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.37313102 eV
energy without entropy = -171.40720697 energy(sigma->0) = -171.38448967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.1140606E+06 (-0.1102540E+06)
number of electron 135.9999983 magnetization 1.2472205
augmentation part -6.5895975 magnetization -18.2889877
Broyden mixing:
rms(total) = 0.19758E+02 rms(broyden)= 0.19669E+02
rms(prec ) = 0.20354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
6.0810 2.3106 1.2440 1.2440 0.7021 0.7021 0.0310 0.6146 0.4044 0.3445
0.3445 0.0078 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12572.42675452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.08527266
PAW double counting = 12867.20253042 -12307.98057992
entropy T*S EENTRO = -0.03032300
eigenvalues EBANDS = -114780.70183127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114231.94636246 eV
energy without entropy = -114231.91603946 energy(sigma->0) = -114231.93625479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1129032E+06 (-0.1021517E+04)
number of electron 136.0000060 magnetization 1.3040712
augmentation part -6.8123604 magnetization -10.7891939
Broyden mixing:
rms(total) = 0.10893E+02 rms(broyden)= 0.10775E+02
rms(prec ) = 0.11555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
6.0952 2.2984 1.2477 1.2477 0.7037 0.7037 0.6138 0.4044 0.3447 0.3447
0.0310 0.0078 0.0031 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12573.11315325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.81816681
PAW double counting = 12856.74844019 -12297.09066904
entropy T*S EENTRO = -0.00809989
eigenvalues EBANDS = -1883.53886854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1328.74464885 eV
energy without entropy = -1328.73654896 energy(sigma->0) = -1328.74194889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) : 0.1176058E+04 (-0.1461410E+04)
number of electron 136.0000038 magnetization 0.9980019
augmentation part -6.8336705 magnetization 0.5821775
Broyden mixing:
rms(total) = 0.22411E+01 rms(broyden)= 0.69200E+00
rms(prec ) = 0.71141E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
6.1158 2.2679 1.2653 1.2653 0.7090 0.7090 0.5973 0.4052 0.3449 0.3449
0.0310 0.0078 0.0153 0.0153 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12574.15775140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.25190757
PAW double counting = 12837.47965609 -12279.28583827
entropy T*S EENTRO = -0.01175788
eigenvalues EBANDS = -706.53448800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.68621855 eV
energy without entropy = -152.67446067 energy(sigma->0) = -152.68229926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.1801539E+02 (-0.8288057E+01)
number of electron 136.0000040 magnetization 1.1526819
augmentation part -6.9070955 magnetization 1.1181529
Broyden mixing:
rms(total) = 0.48115E+00 rms(broyden)= 0.22022E+00
rms(prec ) = 0.23842E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
6.0457 2.1799 1.5848 1.2171 0.6956 0.6956 0.6101 0.4029 0.3457 0.3457
0.0310 0.2868 0.2868 0.0078 0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12564.63301801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.73387295
PAW double counting = 13350.59248608 -12792.27510612
entropy T*S EENTRO = 0.02681223
eigenvalues EBANDS = -726.75477464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.70160494 eV
energy without entropy = -170.72841716 energy(sigma->0) = -170.71054235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.1870377E+01 (-0.8652185E+00)
number of electron 136.0000041 magnetization 0.6730198
augmentation part -6.9048566 magnetization 0.6508573
Broyden mixing:
rms(total) = 0.20549E+00 rms(broyden)= 0.18475E+00
rms(prec ) = 0.20303E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
6.6244 2.5090 1.6012 1.6012 0.8039 0.6746 0.6746 0.6081 0.0310 0.4529
0.4529 0.3395 0.3395 0.3642 0.0078 0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12553.99546855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.98157173
PAW double counting = 13314.27415217 -12755.98214387
entropy T*S EENTRO = 0.02693615
eigenvalues EBANDS = -737.98975461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.57198196 eV
energy without entropy = -172.59891811 energy(sigma->0) = -172.58096067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.7734277E+00 (-0.3591654E-01)
number of electron 136.0000041 magnetization 0.5177968
augmentation part -6.9096613 magnetization 0.5106689
Broyden mixing:
rms(total) = 0.17449E+00 rms(broyden)= 0.17347E+00
rms(prec ) = 0.19112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
6.8457 2.7880 1.7264 1.7264 0.8891 0.7541 0.7541 0.0310 0.5970 0.5970
0.4598 0.4598 0.3414 0.3414 0.3716 0.0078 0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12549.26980915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34839031
PAW double counting = 13034.42147105 -12476.06749915
entropy T*S EENTRO = 0.02693064
eigenvalues EBANDS = -743.18398124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.34540967 eV
energy without entropy = -173.37234031 energy(sigma->0) = -173.35438655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.9160558E-01 (-0.1782777E-01)
number of electron 136.0000040 magnetization 0.4589886
augmentation part -6.9110401 magnetization 0.4531254
Broyden mixing:
rms(total) = 0.17068E+00 rms(broyden)= 0.17062E+00
rms(prec ) = 0.18825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
6.9552 2.9524 1.8872 1.8872 0.9557 0.6946 0.6946 0.7534 0.7534 0.6122
0.0310 0.4028 0.4028 0.3420 0.3420 0.3836 0.0078 0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12546.68073287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46748914
PAW double counting = 12877.79610610 -12319.54269216
entropy T*S EENTRO = 0.02707600
eigenvalues EBANDS = -745.64515166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.43701525 eV
energy without entropy = -173.46409125 energy(sigma->0) = -173.44604058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.8732271E+01 (-0.2852277E+02)
number of electron 136.0000039 magnetization 0.4712772
augmentation part -6.9733793 magnetization 0.7635084
Broyden mixing:
rms(total) = 0.80465E+00 rms(broyden)= 0.80435E+00
rms(prec ) = 0.91997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
6.9561 2.9514 1.8872 1.8872 0.9553 0.6946 0.6946 0.7535 0.7535 0.6123
0.0310 0.4028 0.4028 0.3420 0.3420 0.3836 0.0078 0.0076 0.0003 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12544.67691577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54072795
PAW double counting = 12812.76826691 -12259.81467585
entropy T*S EENTRO = -0.00881212
eigenvalues EBANDS = -733.50774837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.70474467 eV
energy without entropy = -164.69593254 energy(sigma->0) = -164.70180729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.7151621E+01 (-0.8185574E+01)
number of electron 136.0000040 magnetization 0.3468042
augmentation part -6.9122004 magnetization 0.3434371
Broyden mixing:
rms(total) = 0.21728E+00 rms(broyden)= 0.21676E+00
rms(prec ) = 0.23093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
6.9371 3.2494 1.9579 1.9579 1.0563 0.7028 0.7028 0.7728 0.7728 0.6307
0.4269 0.4269 0.3777 0.3415 0.3415 0.0310 0.0965 0.0078 0.0009 0.0076
0.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12544.51344647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54020602
PAW double counting = 12809.31364500 -12251.01035174
entropy T*S EENTRO = 0.02715045
eigenvalues EBANDS = -746.20902539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.85636568 eV
energy without entropy = -171.88351613 energy(sigma->0) = -171.86541583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4238376E+01 (-0.1322919E+01)
number of electron 136.0000039 magnetization 0.3086822
augmentation part -6.9075926 magnetization 0.3012069
Broyden mixing:
rms(total) = 0.33558E+00 rms(broyden)= 0.33522E+00
rms(prec ) = 0.35677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
7.0078 3.1382 2.0500 2.0500 1.0705 0.7539 0.7539 0.7693 0.7693 0.5853
0.4268 0.4268 0.3994 0.3407 0.3407 0.3450 0.0310 0.0889 0.0078 0.0169
0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12540.62827168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65981730
PAW double counting = 12662.73209805 -12104.43788753
entropy T*S EENTRO = 0.02707610
eigenvalues EBANDS = -754.20380772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.09474160 eV
energy without entropy = -176.12181769 energy(sigma->0) = -176.10376696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.2401823E+01 (-0.3692529E+00)
number of electron 136.0000040 magnetization 0.2192953
augmentation part -6.9112711 magnetization 0.2141672
Broyden mixing:
rms(total) = 0.15632E+00 rms(broyden)= 0.15625E+00
rms(prec ) = 0.17490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
7.1108 3.3777 2.0286 2.0286 1.3495 0.9461 0.9461 0.7058 0.7058 0.6177
0.4819 0.4819 0.4898 0.3411 0.3411 0.3678 0.2953 0.0310 0.0841 0.0078
0.0170 0.0076 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12540.69889816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66313671
PAW double counting = 12658.90003322 -12100.62419569
entropy T*S EENTRO = 0.02709956
eigenvalues EBANDS = -751.70968963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.69291893 eV
energy without entropy = -173.72001849 energy(sigma->0) = -173.70195212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.4398072E+03 (-0.4096675E+03)
number of electron 136.0000048 magnetization 0.2170702
augmentation part -6.9019954 magnetization 1.4539408
Broyden mixing:
rms(total) = 0.62313E+01 rms(broyden)= 0.60944E+01
rms(prec ) = 0.63915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
7.1152 3.3562 2.0280 2.0280 1.3467 0.9431 0.9431 0.7057 0.7057 0.6190
0.4829 0.4829 0.4894 0.3411 0.3411 0.3677 0.2960 0.0310 0.0839 0.0078
0.0170 0.0076 0.0009 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12537.64882402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74448011
PAW double counting = 12620.57766429 -12062.32306159
entropy T*S EENTRO = -0.00993682
eigenvalues EBANDS = -1194.42733358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -613.50010335 eV
energy without entropy = -613.49016653 energy(sigma->0) = -613.49679107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4465735E+03 (-0.3863641E+03)
number of electron 136.0000040 magnetization 0.1355201
augmentation part -6.8867896 magnetization 0.1086508
Broyden mixing:
rms(total) = 0.10644E+01 rms(broyden)= 0.24115E+00
rms(prec ) = 0.24996E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
7.1210 3.3349 2.0518 2.0518 1.2908 0.9577 0.9577 0.7051 0.7051 0.6080
0.4848 0.4848 0.4893 0.3410 0.3410 0.3672 0.2999 0.0310 0.0840 0.0193
0.0078 0.0170 0.0076 0.0012 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12537.86419818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.08800444
PAW double counting = 12617.93372808 -12059.66159409
entropy T*S EENTRO = 0.02721679
eigenvalues EBANDS = -751.34958228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.92656563 eV
energy without entropy = -166.95378242 energy(sigma->0) = -166.93563789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.2873985E+03 (-0.2678118E+03)
number of electron 136.0000073 magnetization 0.1208170
augmentation part -6.9511802 magnetization 0.2864077
Broyden mixing:
rms(total) = 0.75899E+01 rms(broyden)= 0.74099E+01
rms(prec ) = 0.81594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
7.1234 3.3306 2.0491 2.0491 1.2983 0.9562 0.9562 0.7034 0.7034 0.6167
0.4845 0.4845 0.4862 0.3410 0.3410 0.3671 0.3004 0.0310 0.0840 0.0332
0.0078 0.0170 0.0123 0.0076 0.0013 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12536.03640878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49196090
PAW double counting = 12785.00209453 -12225.46989264
entropy T*S EENTRO = -0.04192985
eigenvalues EBANDS = -1038.36283199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.32506115 eV
energy without entropy = -454.28313130 energy(sigma->0) = -454.31108454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2855704E+03 (-0.6604647E+03)
number of electron 136.0000039 magnetization 0.0706595
augmentation part -6.8869946 magnetization 0.0707305
Broyden mixing:
rms(total) = 0.14779E+01 rms(broyden)= 0.25337E+00
rms(prec ) = 0.27141E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
7.1164 3.2737 1.9979 1.9979 1.4744 0.9069 0.9069 0.7034 0.7034 0.6441
0.4779 0.4779 0.4942 0.3411 0.3411 0.3674 0.3103 0.1707 0.1707 0.0310
0.0845 0.0078 0.0170 0.0013 0.0009 0.0104 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12537.09162774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.10708738
PAW double counting = 12783.16747599 -12224.96308419
entropy T*S EENTRO = 0.02662319
eigenvalues EBANDS = -754.86283502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75466667 eV
energy without entropy = -168.78128986 energy(sigma->0) = -168.76354106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.4616411E+01 (-0.5181631E+00)
number of electron 136.0000040 magnetization 0.0447116
augmentation part -6.9165545 magnetization 0.0461881
Broyden mixing:
rms(total) = 0.33461E+00 rms(broyden)= 0.16665E+00
rms(prec ) = 0.18402E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
7.1077 3.2620 2.1742 1.6971 1.6971 0.5882 0.5882 0.8007 0.8007 0.7336
0.7336 0.6326 0.4840 0.4840 0.4902 0.3701 0.3410 0.3410 0.2757 0.2757
0.0310 0.0847 0.0078 0.0170 0.0013 0.0009 0.0076 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12533.86353953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45398075
PAW double counting = 12967.82328855 -12409.62422031
entropy T*S EENTRO = 0.02694107
eigenvalues EBANDS = -758.35543476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.37107725 eV
energy without entropy = -173.39801832 energy(sigma->0) = -173.38005761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.6958457E+00 (-0.2880888E-01)
number of electron 136.0000040 magnetization 0.0199689
augmentation part -6.9139136 magnetization 0.0221352
Broyden mixing:
rms(total) = 0.18149E+00 rms(broyden)= 0.17166E+00
rms(prec ) = 0.19006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
7.3126 2.8042 2.8042 1.8244 1.8244 0.9912 0.9912 0.8440 0.8440 0.6964
0.6964 0.6170 0.4979 0.4979 0.4949 0.4949 0.3724 0.3413 0.3413 0.2949
0.2949 0.0310 0.0847 0.0078 0.0170 0.0013 0.0009 0.0104 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12532.78131559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86531079
PAW double counting = 13074.99274972 -12516.72794566
entropy T*S EENTRO = 0.02695027
eigenvalues EBANDS = -759.78791937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06692293 eV
energy without entropy = -174.09387320 energy(sigma->0) = -174.07590635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.7375778E-01 (-0.1512136E-02)
number of electron 136.0000040 magnetization 0.0772063
augmentation part -6.9134818 magnetization 0.0790933
Broyden mixing:
rms(total) = 0.16375E+00 rms(broyden)= 0.16332E+00
rms(prec ) = 0.18211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
7.2808 2.9047 2.9047 1.9187 1.9187 1.0177 1.0177 0.8271 0.8271 0.6668
0.6668 0.6143 0.6143 0.5170 0.5170 0.4774 0.4774 0.3724 0.3411 0.3411
0.2917 0.2917 0.0310 0.0847 0.0078 0.0170 0.0013 0.0009 0.0104 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12533.11513107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89852547
PAW double counting = 12828.61717678 -12270.32372073
entropy T*S EENTRO = 0.02697527
eigenvalues EBANDS = -759.37580841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99316515 eV
energy without entropy = -174.02014042 energy(sigma->0) = -174.00215690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.1449968E+00 (-0.7775059E-03)
number of electron 136.0000040 magnetization 0.0918464
augmentation part -6.9127473 magnetization 0.0903900
Broyden mixing:
rms(total) = 0.16163E+00 rms(broyden)= 0.16162E+00
rms(prec ) = 0.18137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
7.2101 2.9230 2.9230 2.1555 2.1555 0.9762 0.9762 0.9662 0.9662 0.9081
0.6773 0.6773 0.6209 0.6209 0.5060 0.5060 0.4816 0.4816 0.3726 0.3412
0.3412 0.2946 0.2946 0.0310 0.0847 0.0078 0.0170 0.0104 0.0076 0.0013
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12533.16841836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91887153
PAW double counting = 12804.16576112 -12245.87606570
entropy T*S EENTRO = 0.02699810
eigenvalues EBANDS = -759.44343402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13816191 eV
energy without entropy = -174.16516001 energy(sigma->0) = -174.14716127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.5047750E-01 (-0.6919765E-03)
number of electron 136.0000040 magnetization 0.0476752
augmentation part -6.9125942 magnetization 0.0451165
Broyden mixing:
rms(total) = 0.15421E+00 rms(broyden)= 0.15421E+00
rms(prec ) = 0.17397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
7.2063 2.9167 2.6009 2.6009 2.5688 1.2136 1.2136 0.9505 0.9505 0.7925
0.6983 0.6983 0.6608 0.6608 0.5558 0.5558 0.5575 0.4809 0.4809 0.3725
0.3412 0.3412 0.2938 0.2938 0.0310 0.0847 0.0078 0.0170 0.0104 0.0076
0.0013 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12532.14449227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95974555
PAW double counting = 12751.92694866 -12193.64363002
entropy T*S EENTRO = 0.02696595
eigenvalues EBANDS = -760.36959966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08768440 eV
energy without entropy = -174.11465035 energy(sigma->0) = -174.09667305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.4155789E+04 (-0.3877689E+04)
number of electron 136.0000997 magnetization 0.0513044
augmentation part -6.9042156 magnetization -6.2772343
Broyden mixing:
rms(total) = 0.71325E+01 rms(broyden)= 0.69320E+01
rms(prec ) = 0.71849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
7.2060 2.9294 2.6024 2.6024 2.5633 1.2142 1.2142 0.9484 0.9484 0.7944
0.6977 0.6977 0.6631 0.6631 0.5530 0.5530 0.5580 0.4815 0.4815 0.3725
0.3412 0.3412 0.2938 0.2938 0.0310 0.0847 0.0078 0.0170 0.0104 0.0076
0.0002 0.0013 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.01514267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99602137
PAW double counting = 12697.11422154 -12138.90482524
entropy T*S EENTRO = -0.00131039
eigenvalues EBANDS = -4917.14918103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4329.87639068 eV
energy without entropy = -4329.87508029 energy(sigma->0) = -4329.87595389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.1329064E+05 (-0.3449397E+04)
number of electron 136.0000383 magnetization 0.0032162
augmentation part -6.9966438 magnetization 1.4514146
Broyden mixing:
rms(total) = 0.15416E+02 rms(broyden)= 0.15406E+02
rms(prec ) = 0.15508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
7.2075 2.9311 2.6045 2.6045 2.5591 1.2140 1.2140 0.9483 0.9483 0.7861
0.6974 0.6974 0.6663 0.6663 0.5531 0.5531 0.5591 0.4814 0.4814 0.3725
0.3412 0.3412 0.2938 0.2938 0.0310 0.0847 0.0078 0.0170 0.0104 0.0076
0.0003 0.0003 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.46443218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.57609309
PAW double counting = 12697.63133027 -12139.63195662
entropy T*S EENTRO = -0.02180934
eigenvalues EBANDS = -18212.53034855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17620.51744101 eV
energy without entropy = -17620.49563167 energy(sigma->0) = -17620.51017123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.1745801E+05 (-0.8757130E+03)
number of electron 136.0000012 magnetization 0.0788784
augmentation part -6.9103531 magnetization 0.0777955
Broyden mixing:
rms(total) = 0.15339E+01 rms(broyden)= 0.23242E+00
rms(prec ) = 0.24293E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
7.2033 2.9715 2.6135 2.6135 2.5345 1.2127 1.2127 0.9494 0.9494 0.6972
0.6972 0.7633 0.6762 0.6762 0.5520 0.5520 0.5593 0.4817 0.4817 0.3725
0.3412 0.3412 0.2938 0.2938 0.0310 0.0847 0.0078 0.0170 0.0104 0.0076
0.0034 0.0034 0.0022 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.82286897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.56680587
PAW double counting = 12682.04913667 -12123.77008807
entropy T*S EENTRO = 0.02519507
eigenvalues EBANDS = -755.49790908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.50747176 eV
energy without entropy = -162.53266684 energy(sigma->0) = -162.51587012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.8800744E+01 (-0.1741267E+01)
number of electron 136.0000050 magnetization 0.0722496
augmentation part -6.9190353 magnetization 0.0726005
Broyden mixing:
rms(total) = 0.33803E+00 rms(broyden)= 0.15119E+00
rms(prec ) = 0.16252E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
7.1878 3.1120 2.6588 2.6588 2.4653 1.2093 1.2093 0.9516 0.9516 0.7002
0.7002 0.7313 0.7313 0.6523 0.5635 0.5493 0.5493 0.4821 0.4821 0.3725
0.3412 0.3412 0.2938 0.2938 0.1328 0.1328 0.0310 0.0847 0.0078 0.0170
0.0104 0.0076 0.0021 0.0021 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12529.72022556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41948640
PAW double counting = 12812.32265539 -12254.20398073
entropy T*S EENTRO = 0.02654457
eigenvalues EBANDS = -760.38959182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.30821605 eV
energy without entropy = -171.33476062 energy(sigma->0) = -171.31706424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.8471546E+00 (-0.4118165E+00)
number of electron 136.0000040 magnetization -0.0036684
augmentation part -6.9166756 magnetization -0.0060906
Broyden mixing:
rms(total) = 0.15496E+00 rms(broyden)= 0.14151E+00
rms(prec ) = 0.15440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
7.1886 3.1269 2.6437 2.6437 2.4548 1.2016 1.2016 0.9511 0.9511 0.3818
0.7073 0.7073 0.7208 0.7208 0.5978 0.5978 0.5630 0.5630 0.4821 0.4821
0.3725 0.3412 0.3412 0.2939 0.2939 0.2133 0.2133 0.0310 0.0847 0.0078
0.0170 0.0104 0.0076 0.0021 0.0021 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12529.35126603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01107404
PAW double counting = 12861.35280535 -12303.04657368
entropy T*S EENTRO = 0.02692821
eigenvalues EBANDS = -761.20205896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.15537067 eV
energy without entropy = -172.18229889 energy(sigma->0) = -172.16434675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1909345E+01 (-0.1996808E+00)
number of electron 136.0000040 magnetization -0.0155043
augmentation part -6.9151935 magnetization -0.0153720
Broyden mixing:
rms(total) = 0.15862E+00 rms(broyden)= 0.15804E+00
rms(prec ) = 0.17803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
7.1777 2.7573 2.7573 3.0316 2.6832 1.1760 1.1760 0.9758 0.9758 0.7252
0.7252 0.8406 0.7347 0.7347 0.5819 0.5819 0.5682 0.5682 0.5551 0.4783
0.4783 0.3724 0.3412 0.3412 0.2944 0.2944 0.2999 0.2999 0.0310 0.0847
0.0078 0.0170 0.0104 0.0076 0.0021 0.0021 0.0013 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.82014759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04290753
PAW double counting = 12802.15430942 -12243.87631801
entropy T*S EENTRO = 0.02700473
eigenvalues EBANDS = -763.58252505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06471554 eV
energy without entropy = -174.09172027 energy(sigma->0) = -174.07371712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2727
total energy-change (2. order) :-0.6926863E+04 (-0.6402963E+04)
number of electron 136.0000034 magnetization -0.0559017
augmentation part -6.7655813 magnetization 8.9438496
Broyden mixing:
rms(total) = 0.73068E+01 rms(broyden)= 0.71468E+01
rms(prec ) = 0.74478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
7.1553 3.2601 2.7549 2.7549 2.4958 1.1735 1.1735 0.9619 0.9619 0.7378
0.7378 0.8883 0.7298 0.7298 0.5827 0.5827 0.5720 0.5720 0.5284 0.4782
0.4782 0.3724 0.3412 0.3412 0.0310 0.2944 0.2944 0.3006 0.3006 0.0847
0.0078 0.0170 0.0104 0.0076 0.0025 0.0021 0.0021 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.82460622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05421473
PAW double counting = 12750.70872873 -12192.52312375
entropy T*S EENTRO = 0.00126460
eigenvalues EBANDS = -7690.31167577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7100.92775866 eV
energy without entropy = -7100.92902326 energy(sigma->0) = -7100.92818019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.6952156E+04 (-0.1646242E+04)
number of electron 136.0000044 magnetization -0.0683103
augmentation part -6.7971579 magnetization 4.1917349
Broyden mixing:
rms(total) = 0.15275E+01 rms(broyden)= 0.93595E+00
rms(prec ) = 0.95775E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
7.1555 3.3053 2.7663 2.7663 2.4565 1.1751 1.1751 0.9559 0.9559 0.7404
0.7404 0.8869 0.7301 0.7301 0.5808 0.5808 0.5749 0.5749 0.5303 0.4778
0.4778 0.3724 0.3412 0.3412 0.2944 0.2944 0.3000 0.3000 0.0310 0.0847
0.0170 0.0078 0.0070 0.0104 0.0076 0.0021 0.0021 0.0009 0.0015 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12529.07643758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.34305403
PAW double counting = 12758.32979022 -12200.03832375
entropy T*S EENTRO = 0.02574089
eigenvalues EBANDS = -742.74547794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.77189371 eV
energy without entropy = -148.79763460 energy(sigma->0) = -148.78047400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.1567927E+02 (-0.1152545E+02)
number of electron 136.0000041 magnetization -0.1256928
augmentation part -6.9084622 magnetization 0.1824589
Broyden mixing:
rms(total) = 0.60000E+00 rms(broyden)= 0.54957E+00
rms(prec ) = 0.57152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
7.1653 3.1372 2.7935 2.7935 2.5570 1.1754 1.1754 0.9632 0.9632 0.7291
0.7291 0.8812 0.7288 0.7288 0.5906 0.5906 0.5696 0.5696 0.5439 0.4792
0.4792 0.3724 0.3412 0.3412 0.2944 0.2944 0.3008 0.3008 0.0310 0.0847
0.0339 0.0339 0.0078 0.0170 0.0104 0.0076 0.0039 0.0021 0.0021 0.0009
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.97947195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60257618
PAW double counting = 12800.34098264 -12242.03057198
entropy T*S EENTRO = -0.00685714
eigenvalues EBANDS = -755.24854073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.45116686 eV
energy without entropy = -164.44430972 energy(sigma->0) = -164.44888115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.8218883E+01 (-0.6490485E+01)
number of electron 136.0000040 magnetization -0.0542225
augmentation part -6.9188585 magnetization -0.0563567
Broyden mixing:
rms(total) = 0.16840E+00 rms(broyden)= 0.15836E+00
rms(prec ) = 0.17082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
7.1652 3.1249 2.7255 2.7255 2.6172 1.1722 1.1722 0.8054 0.8054 0.9315
0.9315 0.8686 0.7426 0.7426 0.6075 0.6075 0.5612 0.5612 0.5338 0.4787
0.4787 0.3724 0.3412 0.3412 0.2940 0.2940 0.3006 0.3006 0.2011 0.2011
0.0310 0.0847 0.0543 0.0078 0.0170 0.0104 0.0076 0.0040 0.0021 0.0021
0.0013 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.91172542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94435786
PAW double counting = 12830.40315564 -12272.09796480
entropy T*S EENTRO = 0.02660604
eigenvalues EBANDS = -763.22163156
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.67004947 eV
energy without entropy = -172.69665551 energy(sigma->0) = -172.67891815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.5163275E+01 (-0.8843772E+03)
number of electron 136.0000039 magnetization -0.0707895
augmentation part -6.9676797 magnetization 0.8982868
Broyden mixing:
rms(total) = 0.71866E+00 rms(broyden)= 0.71854E+00
rms(prec ) = 0.80165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
7.1788 2.7210 2.7210 2.9900 2.7104 1.1826 1.1826 0.8072 0.8072 0.9293
0.9293 0.8693 0.7437 0.7437 0.6077 0.6077 0.5611 0.5611 0.5391 0.4781
0.4781 0.3724 0.3412 0.3412 0.2940 0.2940 0.2791 0.2791 0.2339 0.2339
0.0310 0.0847 0.0480 0.0480 0.0170 0.0078 0.0104 0.0076 0.0040 0.0021
0.0021 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.71748603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04584283
PAW double counting = 12808.52450407 -12248.84164450
entropy T*S EENTRO = -0.03422718
eigenvalues EBANDS = -760.46794650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.50677448 eV
energy without entropy = -167.47254730 energy(sigma->0) = -167.49536542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.5806421E+01 (-0.1847531E+01)
number of electron 136.0000037 magnetization -0.1023546
augmentation part -6.9193111 magnetization -0.1053533
Broyden mixing:
rms(total) = 0.27391E+00 rms(broyden)= 0.27337E+00
rms(prec ) = 0.29327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
7.1910 2.8632 2.8632 2.6697 2.6697 1.1760 1.1760 0.9341 0.9341 0.9481
0.9481 0.8856 0.7409 0.7409 0.5768 0.5768 0.5955 0.5955 0.4329 0.4329
0.5144 0.4749 0.4749 0.3724 0.3412 0.3412 0.2945 0.2945 0.2935 0.2935
0.0310 0.1058 0.0847 0.0622 0.0078 0.0170 0.0130 0.0104 0.0076 0.0040
0.0021 0.0021 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.85214225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03425683
PAW double counting = 12809.78767344 -12251.50808783
entropy T*S EENTRO = 0.02675445
eigenvalues EBANDS = -764.80900530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31319583 eV
energy without entropy = -173.33995029 energy(sigma->0) = -173.32211398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1117198E+01 (-0.9999262E+00)
number of electron 136.0000040 magnetization -0.2636068
augmentation part -6.9176958 magnetization -0.2639503
Broyden mixing:
rms(total) = 0.16583E+00 rms(broyden)= 0.16568E+00
rms(prec ) = 0.18203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
6.6130 2.6691 2.4456 2.4456 1.2408 1.2408 0.9969 0.8368 0.8368 0.9153
0.9153 0.7451 0.7451 0.5819 0.5819 0.5907 0.5907 0.5341 0.5341 0.3233
0.3233 0.4203 0.4203 0.2988 0.2988 0.2715 0.1362 0.1362 0.0946 0.0101
0.0159 0.0159 0.0146 0.0146 0.0084 0.0006 0.0006 0.0021 0.0021 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.44155384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06407126
PAW double counting = 12791.76775230 -12233.46742862
entropy T*S EENTRO = 0.02693971
eigenvalues EBANDS = -766.32790088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.43039410 eV
energy without entropy = -174.45733381 energy(sigma->0) = -174.43937401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.9677703E+00 (-0.3905312E-01)
number of electron 136.0000040 magnetization -0.2971253
augmentation part -6.9166540 magnetization -0.2932681
Broyden mixing:
rms(total) = 0.14738E+00 rms(broyden)= 0.14736E+00
rms(prec ) = 0.16260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
6.7656 2.5892 2.5892 2.1358 1.4558 1.4558 0.8998 0.8998 1.0157 0.8951
0.8951 0.7349 0.7349 0.5891 0.5891 0.5956 0.5956 0.5176 0.5176 0.4330
0.4330 0.3502 0.3502 0.2688 0.2500 0.2500 0.2326 0.2326 0.1348 0.0942
0.0331 0.0158 0.0158 0.0068 0.0107 0.0055 0.0055 0.0005 0.0005 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.60149048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05495399
PAW double counting = 12772.81593664 -12214.50331625
entropy T*S EENTRO = 0.02693045
eigenvalues EBANDS = -765.22159862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.46262377 eV
energy without entropy = -173.48955422 energy(sigma->0) = -173.47160059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.7846859E+00 (-0.1297827E+00)
number of electron 136.0000041 magnetization -0.2971386
augmentation part -6.9150585 magnetization -0.2918508
Broyden mixing:
rms(total) = 0.20138E+00 rms(broyden)= 0.20135E+00
rms(prec ) = 0.22047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
6.7669 2.4825 2.4825 2.4539 1.4428 1.4428 0.9112 0.9112 1.0116 0.8909
0.8909 0.7162 0.7162 0.5904 0.5904 0.5934 0.5934 0.5379 0.5379 0.5116
0.4064 0.3025 0.3025 0.3084 0.2944 0.2944 0.2533 0.2533 0.0688 0.1044
0.0735 0.0948 0.0045 0.0147 0.0147 0.0078 0.0078 0.0094 0.0004 0.0004
0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.81074486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05125182
PAW double counting = 12776.90400127 -12218.42953434
entropy T*S EENTRO = 0.02689511
eigenvalues EBANDS = -765.96254355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24730971 eV
energy without entropy = -174.27420482 energy(sigma->0) = -174.25627474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) :-0.2830080E+00 (-0.7075699E-01)
number of electron 136.0000040 magnetization -0.2779991
augmentation part -6.9158630 magnetization -0.2720279
Broyden mixing:
rms(total) = 0.18730E+00 rms(broyden)= 0.18728E+00
rms(prec ) = 0.20569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
6.7608 2.4975 2.4912 2.4912 1.4755 1.4755 0.8509 0.8509 1.0075 0.9167
0.9167 0.5725 0.5725 0.6201 0.6201 0.6045 0.6045 0.5790 0.5790 0.5931
0.5484 0.3213 0.3213 0.3857 0.3857 0.2868 0.2868 0.2664 0.2012 0.1057
0.0941 0.0736 0.0408 0.0156 0.0156 0.0060 0.0099 0.0065 0.0065 0.0005
0.0005 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.83131705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05074970
PAW double counting = 12776.76845963 -12218.37931926
entropy T*S EENTRO = 0.02689471
eigenvalues EBANDS = -766.14015455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.53031773 eV
energy without entropy = -174.55721244 energy(sigma->0) = -174.53928263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5114814E+00 (-0.1372364E-01)
number of electron 136.0000040 magnetization -0.2635979
augmentation part -6.9159687 magnetization -0.2572870
Broyden mixing:
rms(total) = 0.16665E+00 rms(broyden)= 0.16665E+00
rms(prec ) = 0.18380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
6.7733 2.6886 2.6886 2.3866 1.6723 1.6723 1.0505 1.0505 0.8133 0.8133
0.9117 0.6952 0.6952 0.7455 0.7455 0.6260 0.6260 0.5971 0.5730 0.4916
0.4916 0.3270 0.3270 0.4591 0.3953 0.2990 0.2990 0.3294 0.2557 0.2271
0.1468 0.0943 0.0418 0.0425 0.0151 0.0151 0.0064 0.0097 0.0060 0.0060
0.0005 0.0005 0.0018 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.27567421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05128855
PAW double counting = 12795.31257846 -12237.01971270
entropy T*S EENTRO = 0.02687973
eigenvalues EBANDS = -765.08748758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01883637 eV
energy without entropy = -174.04571610 energy(sigma->0) = -174.02779628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.3232904E+00 (-0.3648882E-02)
number of electron 136.0000040 magnetization -0.2398778
augmentation part -6.9154181 magnetization -0.2337993
Broyden mixing:
rms(total) = 0.17247E+00 rms(broyden)= 0.17247E+00
rms(prec ) = 0.19126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
6.0311 2.4669 2.4669 1.6478 1.2908 0.9573 0.9573 0.9650 0.9650 0.9699
0.7525 0.7525 0.6494 0.6494 0.5991 0.5991 0.5631 0.4815 0.4815 0.2717
0.2717 0.3569 0.3569 0.3516 0.2843 0.2843 0.1693 0.1693 0.0437 0.0832
0.0637 0.0183 0.0183 0.0081 0.0035 0.0022 0.0009 0.0009 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.96966486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04500330
PAW double counting = 12809.55255527 -12251.22142895
entropy T*S EENTRO = 0.02685633
eigenvalues EBANDS = -764.76130979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.34212681 eV
energy without entropy = -174.36898313 energy(sigma->0) = -174.35107892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.3239117E+00 (-0.3261452E-02)
number of electron 136.0000040 magnetization -0.2290251
augmentation part -6.9152741 magnetization -0.2237517
Broyden mixing:
rms(total) = 0.16107E+00 rms(broyden)= 0.16107E+00
rms(prec ) = 0.17929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
6.4065 2.5065 2.5065 1.6686 1.0349 1.0349 1.2469 1.0640 1.0640 0.9802
0.6795 0.6795 0.7726 0.7198 0.5453 0.5453 0.6217 0.6217 0.5986 0.5483
0.2669 0.2669 0.3677 0.3677 0.3328 0.2366 0.2366 0.2461 0.1331 0.0831
0.0692 0.0431 0.0182 0.0182 0.0075 0.0053 0.0010 0.0010 0.0006 0.0006
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.52756414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03642292
PAW double counting = 12839.30449523 -12281.00761937
entropy T*S EENTRO = 0.02677595
eigenvalues EBANDS = -763.85374836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01821513 eV
energy without entropy = -174.04499108 energy(sigma->0) = -174.02714044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.3304799E+00 (-0.3392727E-02)
number of electron 136.0000040 magnetization -0.2095988
augmentation part -6.9152194 magnetization -0.2047931
Broyden mixing:
rms(total) = 0.16980E+00 rms(broyden)= 0.16980E+00
rms(prec ) = 0.18932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
6.5257 2.4899 2.4899 1.9350 1.1422 1.1422 1.3467 1.3467 1.0439 1.0439
0.8636 0.6758 0.6758 0.7041 0.7041 0.5424 0.5424 0.6343 0.6343 0.6187
0.5462 0.3072 0.3072 0.3747 0.3747 0.3429 0.2592 0.2220 0.2220 0.1284
0.0853 0.0666 0.0430 0.0180 0.0180 0.0077 0.0007 0.0007 0.0010 0.0010
0.0001 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.60092525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04473521
PAW double counting = 12832.81324409 -12274.47953072
entropy T*S EENTRO = 0.02673693
eigenvalues EBANDS = -764.13935339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.34869507 eV
energy without entropy = -174.37543200 energy(sigma->0) = -174.35760738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.3363829E+00 (-0.3545925E-02)
number of electron 136.0000040 magnetization -0.1919062
augmentation part -6.9150743 magnetization -0.1881081
Broyden mixing:
rms(total) = 0.15714E+00 rms(broyden)= 0.15714E+00
rms(prec ) = 0.17608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
6.5246 2.5764 2.5764 2.5072 1.1522 1.1522 1.4680 1.2957 0.9427 0.9427
0.8988 0.7299 0.7299 0.7089 0.7089 0.3094 0.3094 0.5396 0.5396 0.6840
0.6181 0.6096 0.6096 0.5084 0.3769 0.3769 0.2558 0.2558 0.2814 0.2186
0.1639 0.0894 0.0700 0.0431 0.0178 0.0178 0.0077 0.0054 0.0011 0.0011
0.0006 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.46080544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05865106
PAW double counting = 12808.98806910 -12250.68567260
entropy T*S EENTRO = 0.02673154
eigenvalues EBANDS = -763.89785221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01231218 eV
energy without entropy = -174.03904373 energy(sigma->0) = -174.02122270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.2940523E-01 (-0.2797015E-03)
number of electron 136.0000040 magnetization -0.1828369
augmentation part -6.9146151 magnetization -0.1798357
Broyden mixing:
rms(total) = 0.15438E+00 rms(broyden)= 0.15438E+00
rms(prec ) = 0.17340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
6.4893 2.5954 2.5954 2.5934 1.1378 1.1378 1.5289 1.2328 0.9280 0.9280
0.9683 0.9683 0.8900 0.6535 0.6535 0.3307 0.3307 0.5466 0.5466 0.6770
0.6151 0.6093 0.6093 0.5437 0.5437 0.3712 0.3712 0.3168 0.3168 0.2322
0.2322 0.1164 0.0432 0.0832 0.0542 0.0239 0.0138 0.0076 0.0056 0.0014
0.0011 0.0008 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.55101569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06118767
PAW double counting = 12796.37331356 -12238.07106110
entropy T*S EENTRO = 0.02673293
eigenvalues EBANDS = -763.77555746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98290696 eV
energy without entropy = -174.00963989 energy(sigma->0) = -173.99181793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) : 0.7263733E+00 (-0.3571060E-01)
number of electron 136.0000041 magnetization -0.1361423
augmentation part -6.9155803 magnetization -0.1346872
Broyden mixing:
rms(total) = 0.12070E+00 rms(broyden)= 0.12068E+00
rms(prec ) = 0.13873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
3.7565 2.3105 1.7453 1.7453 1.3442 0.8093 0.8093 0.6820 0.6820 0.9545
0.9545 0.8842 0.8842 0.5215 0.5215 0.6399 0.6399 0.5849 0.5849 0.6026
0.6026 0.2018 0.2018 0.2952 0.2952 0.4206 0.3731 0.3731 0.2090 0.1341
0.0415 0.0348 0.0348 0.0175 0.0175 0.0060 0.0011 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.68839327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05851163
PAW double counting = 12790.46448044 -12232.15887325
entropy T*S EENTRO = 0.02673970
eigenvalues EBANDS = -762.91784412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.25653364 eV
energy without entropy = -173.28327335 energy(sigma->0) = -173.26544688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.7005561E+00 (-0.3251233E-01)
number of electron 136.0000040 magnetization -0.1417025
augmentation part -6.9140807 magnetization -0.1399282
Broyden mixing:
rms(total) = 0.15210E+00 rms(broyden)= 0.15209E+00
rms(prec ) = 0.17158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
3.8082 2.3975 1.7220 1.7220 1.0765 1.0765 1.3180 0.7530 0.7530 1.0032
1.0032 0.8301 0.8301 0.2495 0.2495 0.7237 0.5863 0.5863 0.6210 0.6210
0.6113 0.6113 0.4814 0.4814 0.4172 0.3440 0.3440 0.2172 0.2172 0.1585
0.1585 0.0416 0.0647 0.0170 0.0170 0.0054 0.0064 0.0014 0.0000 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.87267950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06700491
PAW double counting = 12792.19849088 -12233.91172033
entropy T*S EENTRO = 0.02678338
eigenvalues EBANDS = -763.40682779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.95708979 eV
energy without entropy = -173.98387317 energy(sigma->0) = -173.96601758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.1774399E+01 (-0.1151627E+00)
number of electron 136.0000040 magnetization -0.1625909
augmentation part -6.9159300 magnetization -0.1605064
Broyden mixing:
rms(total) = 0.10494E+00 rms(broyden)= 0.10490E+00
rms(prec ) = 0.12021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
3.9469 2.3892 1.7523 1.7523 1.0503 1.0503 1.4275 1.4275 0.8287 0.8287
1.0114 1.0114 0.2563 0.2563 0.7582 0.7582 0.5983 0.5983 0.6363 0.6363
0.6169 0.5876 0.5876 0.4307 0.4307 0.4598 0.3479 0.3331 0.1933 0.1933
0.1926 0.1926 0.0420 0.0594 0.0169 0.0169 0.0070 0.0061 0.0013 0.0000
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.61564074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06793288
PAW double counting = 12791.12439404 -12233.03529782
entropy T*S EENTRO = 0.02683476
eigenvalues EBANDS = -761.69091710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18269126 eV
energy without entropy = -172.20952602 energy(sigma->0) = -172.19163618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.1295167E+01 (-0.6938638E-01)
number of electron 136.0000042 magnetization -0.1662822
augmentation part -6.9150931 magnetization -0.1634589
Broyden mixing:
rms(total) = 0.13132E+00 rms(broyden)= 0.13129E+00
rms(prec ) = 0.14854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
3.9504 2.3700 1.9520 1.6584 1.6584 1.2930 1.0023 1.0023 0.8092 0.8092
1.0155 1.0155 0.8923 0.3531 0.3531 0.7670 0.5401 0.5401 0.5141 0.5141
0.5913 0.5913 0.6295 0.6202 0.5871 0.4053 0.4053 0.3728 0.1396 0.1396
0.2346 0.1677 0.1677 0.0431 0.0808 0.0104 0.0167 0.0167 0.0066 0.0013
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.67712547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06729791
PAW double counting = 12807.22052418 -12249.03590514
entropy T*S EENTRO = 0.02682116
eigenvalues EBANDS = -763.02074397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.47785866 eV
energy without entropy = -173.50467982 energy(sigma->0) = -173.48679904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.6077859E-01 (-0.7426479E-01)
number of electron 136.0000040 magnetization -0.1628043
augmentation part -6.9137478 magnetization -0.1597429
Broyden mixing:
rms(total) = 0.13101E+00 rms(broyden)= 0.13099E+00
rms(prec ) = 0.14903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
3.9852 2.4180 2.1647 1.7876 1.7876 1.2543 1.0275 1.0275 1.0641 1.0641
0.8452 0.8452 0.7482 0.7231 0.7231 0.5369 0.5369 0.6621 0.6229 0.5942
0.5942 0.5521 0.5521 0.3003 0.3003 0.4781 0.3942 0.3942 0.3789 0.1806
0.1806 0.1947 0.1689 0.1689 0.0429 0.0719 0.0126 0.0168 0.0168 0.0064
0.0012 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.55393127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06794806
PAW double counting = 12809.48854722 -12251.25901824
entropy T*S EENTRO = 0.02682134
eigenvalues EBANDS = -763.12741954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.41708007 eV
energy without entropy = -173.44390141 energy(sigma->0) = -173.42602051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8641874E+01 (-0.8997885E+02)
number of electron 136.0000027 magnetization -0.1566653
augmentation part -7.0203048 magnetization -0.2611529
Broyden mixing:
rms(total) = 0.96214E+00 rms(broyden)= 0.96176E+00
rms(prec ) = 0.12084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5751
2.5345 2.2305 2.2091 1.7888 1.3953 0.9748 0.9748 0.9990 0.2345 0.2345
0.6286 0.6286 0.7720 0.5635 0.5635 0.6755 0.5837 0.5837 0.6264 0.6157
0.3517 0.3517 0.5109 0.4270 0.4270 0.3599 0.1757 0.1757 0.2138 0.1010
0.0447 0.0168 0.0168 0.0077 0.0022 0.0022 0.0008 0.0008 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.46092949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07068812
PAW double counting = 12814.77036760 -12262.60919842
entropy T*S EENTRO = -0.03458675
eigenvalues EBANDS = -748.44603920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.77520590 eV
energy without entropy = -164.74061915 energy(sigma->0) = -164.76367698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.5253576E+01 (-0.5370902E+01)
number of electron 136.0000004 magnetization -0.1501740
augmentation part -6.9195254 magnetization -0.1477260
Broyden mixing:
rms(total) = 0.11109E+00 rms(broyden)= 0.10980E+00
rms(prec ) = 0.12302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5660
2.6204 2.2752 2.2839 1.6336 1.4000 0.7882 0.7882 0.9504 0.9504 0.3087
0.3087 0.6786 0.6786 0.7690 0.6881 0.6320 0.6165 0.5617 0.5617 0.4784
0.4784 0.5105 0.3862 0.3862 0.3618 0.3618 0.2131 0.1474 0.1474 0.0449
0.0772 0.0598 0.0203 0.0203 0.0087 0.0052 0.0023 0.0023 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.53862797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04957227
PAW double counting = 12817.87189457 -12259.86804147
entropy T*S EENTRO = 0.02665788
eigenvalues EBANDS = -759.54696097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.02878176 eV
energy without entropy = -170.05543963 energy(sigma->0) = -170.03766771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.1410730E+01 (-0.5221737E+00)
number of electron 136.0000045 magnetization -0.1635587
augmentation part -6.9181997 magnetization -0.1636317
Broyden mixing:
rms(total) = 0.14302E+00 rms(broyden)= 0.14280E+00
rms(prec ) = 0.15307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
2.6324 2.3307 2.2624 1.5712 1.3952 0.7895 0.7895 1.0620 1.0620 0.2966
0.2966 0.7314 0.7314 0.7956 0.5377 0.5377 0.6840 0.5838 0.5838 0.6346
0.6129 0.5252 0.4332 0.4332 0.3936 0.3936 0.1887 0.1887 0.2188 0.1298
0.1298 0.0443 0.0444 0.0206 0.0206 0.0045 0.0045 0.0031 0.0009 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.66557838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08365008
PAW double counting = 12788.48589181 -12230.23799645
entropy T*S EENTRO = 0.02680422
eigenvalues EBANDS = -762.04085149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.43951189 eV
energy without entropy = -171.46631611 energy(sigma->0) = -171.44844663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2026482E+01 (-0.3081888E+00)
number of electron 136.0000041 magnetization -0.1614147
augmentation part -6.9149372 magnetization -0.1589999
Broyden mixing:
rms(total) = 0.12627E+00 rms(broyden)= 0.12616E+00
rms(prec ) = 0.14433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
2.6940 2.3422 2.2703 1.6896 1.1019 1.1019 1.3956 1.1214 1.1214 0.2610
0.2610 0.6870 0.6870 0.7824 0.5433 0.5433 0.6791 0.5912 0.5912 0.6345
0.6119 0.5250 0.4174 0.4174 0.4092 0.4092 0.2781 0.1762 0.1762 0.1826
0.1826 0.1181 0.1181 0.0449 0.0193 0.0193 0.0061 0.0041 0.0028 0.0028
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.51260392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08904402
PAW double counting = 12802.06506245 -12243.82505394
entropy T*S EENTRO = 0.02675937
eigenvalues EBANDS = -764.20698204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.46599363 eV
energy without entropy = -173.49275299 energy(sigma->0) = -173.47491342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.1087459E+01 (-0.3698270E-01)
number of electron 136.0000040 magnetization -0.1562790
augmentation part -6.9138138 magnetization -0.1531604
Broyden mixing:
rms(total) = 0.16357E+00 rms(broyden)= 0.16355E+00
rms(prec ) = 0.18301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.6899 2.3051 2.2518 1.7619 1.1508 1.1508 1.4242 1.1254 1.1254 0.8188
0.7709 0.7709 0.2633 0.2633 0.4557 0.4557 0.5517 0.5517 0.5687 0.5687
0.6301 0.6301 0.6130 0.5293 0.4143 0.3749 0.3749 0.3343 0.1755 0.1755
0.2101 0.2101 0.1147 0.1147 0.0455 0.0193 0.0193 0.0075 0.0046 0.0026
0.0026 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.49772436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09105944
PAW double counting = 12814.09483342 -12255.82257704
entropy T*S EENTRO = 0.02676817
eigenvalues EBANDS = -765.33956193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.55345270 eV
energy without entropy = -174.58022087 energy(sigma->0) = -174.56237542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.6205647E+01 (-0.2656537E+01)
number of electron 136.0000039 magnetization -0.1616441
augmentation part -6.8972057 magnetization -0.6666976
Broyden mixing:
rms(total) = 0.11248E+01 rms(broyden)= 0.11165E+01
rms(prec ) = 0.11805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5575
2.4030 2.1931 1.6628 1.6628 1.1286 0.7904 0.7904 0.9577 0.8281 0.8281
0.7185 0.7185 0.6434 0.6434 0.4551 0.4551 0.5996 0.5996 0.6167 0.6033
0.4797 0.4594 0.4594 0.3666 0.3666 0.2516 0.1601 0.1601 0.1486 0.0540
0.0350 0.0208 0.0208 0.0147 0.0013 0.0013 0.0005 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.63406440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08940710
PAW double counting = 12815.19067362 -12257.13500801
entropy T*S EENTRO = -0.01920126
eigenvalues EBANDS = -771.14796114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.75909980 eV
energy without entropy = -180.73989854 energy(sigma->0) = -180.75269938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.1405575E+02 (-0.2783082E+03)
number of electron 136.0000038 magnetization -0.1437324
augmentation part -6.9646504 magnetization 0.5447579
Broyden mixing:
rms(total) = 0.68163E+00 rms(broyden)= 0.67326E+00
rms(prec ) = 0.75015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5491
2.4104 2.1908 1.6711 1.6711 1.1169 0.8138 0.8138 0.9596 0.8273 0.8273
0.7158 0.7158 0.6405 0.6405 0.4824 0.4824 0.6001 0.6001 0.6164 0.6033
0.4921 0.4554 0.4554 0.4073 0.4073 0.2226 0.1700 0.1700 0.1465 0.0344
0.0268 0.0268 0.0392 0.0392 0.0172 0.0015 0.0013 0.0003 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.93449372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94158819
PAW double counting = 12847.16402365 -12288.85877325
entropy T*S EENTRO = -0.03688213
eigenvalues EBANDS = -757.17150598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.70335114 eV
energy without entropy = -166.66646901 energy(sigma->0) = -166.69105710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2591087E+01 (-0.8331223E+01)
number of electron 136.0000045 magnetization -0.1515535
augmentation part -6.9761679 magnetization 0.6311945
Broyden mixing:
rms(total) = 0.79673E+00 rms(broyden)= 0.79633E+00
rms(prec ) = 0.91131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
2.4240 2.2387 1.6654 1.6654 1.0463 1.0463 0.8210 0.8210 0.8386 0.8386
0.7087 0.7087 0.6686 0.6686 0.6244 0.6117 0.6117 0.5845 0.5031 0.5031
0.3614 0.3614 0.5122 0.3870 0.3870 0.2483 0.2483 0.1548 0.1548 0.0789
0.0789 0.1200 0.0379 0.0161 0.0167 0.0113 0.0024 0.0024 0.0003 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.42105138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07118199
PAW double counting = 13007.15330829 -12452.34049044
entropy T*S EENTRO = -0.03430556
eigenvalues EBANDS = -751.47441106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.11226365 eV
energy without entropy = -164.07795810 energy(sigma->0) = -164.10082847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.8121196E+01 (-0.5011503E+01)
number of electron 136.0000040 magnetization -0.1826859
augmentation part -6.9155692 magnetization -0.1799954
Broyden mixing:
rms(total) = 0.20214E+00 rms(broyden)= 0.20085E+00
rms(prec ) = 0.22070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
2.4272 2.2383 1.6679 1.6679 1.0213 1.0213 0.8353 0.8353 0.8898 0.8898
0.6758 0.6758 0.6832 0.6832 0.3536 0.3536 0.5214 0.5214 0.6267 0.5808
0.5808 0.6057 0.5211 0.4066 0.4066 0.2668 0.2668 0.1233 0.1233 0.1576
0.1576 0.1213 0.0384 0.0289 0.0289 0.0175 0.0106 0.0013 0.0005 0.0002
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.41878595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07528989
PAW double counting = 12819.92015463 -12261.63423078
entropy T*S EENTRO = 0.02655714
eigenvalues EBANDS = -763.12773342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23345978 eV
energy without entropy = -172.26001693 energy(sigma->0) = -172.24231216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.1561260E+01 (-0.5285749E+00)
number of electron 136.0000041 magnetization -0.1638988
augmentation part -6.9145013 magnetization -0.1616862
Broyden mixing:
rms(total) = 0.14502E+00 rms(broyden)= 0.14487E+00
rms(prec ) = 0.16315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.4224 2.2377 1.6549 1.6549 0.8575 0.8575 1.0278 0.8426 0.8426 0.9140
0.7347 0.7347 0.8117 0.8117 0.4481 0.4481 0.4296 0.4296 0.6296 0.6296
0.5307 0.5307 0.6112 0.5724 0.5311 0.3620 0.2905 0.2905 0.1919 0.1919
0.0837 0.0837 0.1464 0.1129 0.0388 0.0212 0.0182 0.0100 0.0018 0.0006
0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.37185840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08068482
PAW double counting = 12815.44327785 -12257.17986435
entropy T*S EENTRO = 0.02674440
eigenvalues EBANDS = -764.70820270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79471953 eV
energy without entropy = -173.82146394 energy(sigma->0) = -173.80363433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.2071798E+00 (-0.1015819E-01)
number of electron 136.0000040 magnetization -0.0775370
augmentation part -6.9141802 magnetization -0.0747168
Broyden mixing:
rms(total) = 0.15528E+00 rms(broyden)= 0.15527E+00
rms(prec ) = 0.17440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.2991 2.2212 1.5153 1.5153 1.2351 1.2351 0.8418 0.8418 0.9295 0.5905
0.5905 0.7202 0.7202 0.7229 0.6461 0.6461 0.6228 0.6228 0.5161 0.5161
0.4874 0.3895 0.3895 0.2879 0.2879 0.1775 0.1775 0.0701 0.0701 0.1072
0.0858 0.0354 0.0265 0.0105 0.0081 0.0004 0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.44781684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08284349
PAW double counting = 12819.21454947 -12260.93851237
entropy T*S EENTRO = 0.02675601
eigenvalues EBANDS = -764.84990061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00189934 eV
energy without entropy = -174.02865535 energy(sigma->0) = -174.01081801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.2071819E+03 (-0.1979000E+03)
number of electron 136.0017749 magnetization -0.1471416
augmentation part -6.9555684 magnetization 0.2350855
Broyden mixing:
rms(total) = 0.75865E+01 rms(broyden)= 0.73926E+01
rms(prec ) = 0.81792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.3708 2.2326 1.4737 1.4737 1.2601 0.9660 0.9660 0.8540 0.7553 0.7553
0.7946 0.5644 0.5644 0.7024 0.6352 0.6352 0.6204 0.5689 0.5689 0.4917
0.4917 0.4015 0.4015 0.2836 0.2836 0.1691 0.1691 0.1063 0.1063 0.1122
0.0639 0.0369 0.0276 0.0163 0.0108 0.0027 0.0005 0.0004 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.93334903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10665352
PAW double counting = 12839.39835956 -12279.81663126
entropy T*S EENTRO = -0.01355433
eigenvalues EBANDS = -973.78783696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.18379706 eV
energy without entropy = -381.17024273 energy(sigma->0) = -381.17927895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.2163701E+03 (-0.8404453E+03)
number of electron 135.9999885 magnetization -0.1355556
augmentation part -6.8827952 magnetization -0.1353763
Broyden mixing:
rms(total) = 0.13744E+01 rms(broyden)= 0.19800E+00
rms(prec ) = 0.20633E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
2.3858 2.2368 1.4376 1.4376 1.2942 0.9615 0.9615 0.7743 0.7743 0.8590
0.5632 0.5632 0.7918 0.7038 0.6318 0.6318 0.6228 0.5686 0.5686 0.4936
0.4936 0.4078 0.4078 0.2826 0.2826 0.1720 0.1720 0.1037 0.1037 0.1129
0.0370 0.0628 0.0269 0.0164 0.0096 0.0040 0.0025 0.0017 0.0012 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.22372484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.73226797
PAW double counting = 12825.62450453 -12267.42936637
entropy T*S EENTRO = 0.02898070
eigenvalues EBANDS = -759.15771737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.81372284 eV
energy without entropy = -164.84270354 energy(sigma->0) = -164.82338307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.8495932E+01 (-0.2274271E+01)
number of electron 135.9999901 magnetization -0.0765049
augmentation part -6.9164877 magnetization -0.0698079
Broyden mixing:
rms(total) = 0.31277E+00 rms(broyden)= 0.15089E+00
rms(prec ) = 0.16648E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
2.3916 2.2375 1.4096 1.3696 1.3696 0.9850 0.9850 0.8581 0.7621 0.7621
0.8029 0.5635 0.5635 0.7076 0.6357 0.6357 0.6109 0.5768 0.5768 0.5096
0.4054 0.4054 0.4505 0.2730 0.2730 0.3492 0.1142 0.1142 0.2257 0.1101
0.1101 0.1123 0.0387 0.0557 0.0278 0.0174 0.0129 0.0027 0.0006 0.0006
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12528.56582349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63814084
PAW double counting = 12945.96078221 -12387.71813208
entropy T*S EENTRO = 0.02700101
eigenvalues EBANDS = -763.45120972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.30965444 eV
energy without entropy = -173.33665545 energy(sigma->0) = -173.31865478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.7389292E+00 (-0.8747101E-01)
number of electron 136.0000016 magnetization -0.0529195
augmentation part -6.9139032 magnetization -0.0499325
Broyden mixing:
rms(total) = 0.17849E+00 rms(broyden)= 0.16934E+00
rms(prec ) = 0.18768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5346
2.3940 2.2623 1.4735 1.3581 1.3581 0.9810 0.9810 0.5953 0.5953 0.8470
0.8470 0.7516 0.7516 0.5696 0.5696 0.7275 0.6376 0.6376 0.6160 0.5899
0.5502 0.4499 0.4499 0.4012 0.4012 0.3310 0.3310 0.2767 0.1204 0.1204
0.1448 0.1448 0.0978 0.0377 0.0613 0.0272 0.0172 0.0119 0.0028 0.0003
0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.27295899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03909232
PAW double counting = 12908.33234898 -12350.05514375
entropy T*S EENTRO = 0.02690607
eigenvalues EBANDS = -765.11651217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.04858368 eV
energy without entropy = -174.07548976 energy(sigma->0) = -174.05755237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1224486E+00 (-0.2684728E-02)
number of electron 136.0000033 magnetization -0.0162038
augmentation part -6.9142060 magnetization -0.0137481
Broyden mixing:
rms(total) = 0.16901E+00 rms(broyden)= 0.16863E+00
rms(prec ) = 0.18764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5305
2.1916 1.9981 1.3043 1.1901 0.9694 0.9694 0.9741 0.9741 0.9396 0.7809
0.6635 0.6635 0.4983 0.4983 0.6375 0.6280 0.6280 0.5618 0.5618 0.5878
0.4253 0.4253 0.4432 0.3544 0.3008 0.3008 0.1954 0.1274 0.1274 0.1221
0.0629 0.0629 0.0190 0.0116 0.0081 0.0081 0.0055 0.0009 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12526.96127296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09511987
PAW double counting = 12885.03944482 -12326.74933678
entropy T*S EENTRO = 0.02685208
eigenvalues EBANDS = -765.50746809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.17103231 eV
energy without entropy = -174.19788439 energy(sigma->0) = -174.17998300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.2253064E+01 (-0.1510642E+00)
number of electron 136.0000060 magnetization -0.0178385
augmentation part -6.9152761 magnetization -0.0175413
Broyden mixing:
rms(total) = 0.11111E+00 rms(broyden)= 0.11109E+00
rms(prec ) = 0.12612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
2.2498 1.9775 1.3016 1.1924 0.9924 0.9924 0.8017 0.8017 0.8489 0.8489
0.9354 0.7556 0.7556 0.5104 0.5104 0.4394 0.4394 0.6271 0.6271 0.6219
0.5393 0.5393 0.5887 0.4366 0.3465 0.3042 0.3042 0.1986 0.1019 0.1019
0.1242 0.0641 0.0641 0.0252 0.0087 0.0087 0.0112 0.0056 0.0007 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.40356960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11369616
PAW double counting = 12863.80730265 -12305.63893145
entropy T*S EENTRO = 0.02681765
eigenvalues EBANDS = -762.67176013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.91796857 eV
energy without entropy = -171.94478621 energy(sigma->0) = -171.92690778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2047536E+01 (-0.1232138E+00)
number of electron 136.0000024 magnetization -0.0103374
augmentation part -6.9131578 magnetization -0.0100654
Broyden mixing:
rms(total) = 0.15447E+00 rms(broyden)= 0.15446E+00
rms(prec ) = 0.17444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.2638 1.9618 1.2869 1.2227 1.2227 0.9910 0.9910 0.8800 0.8800 0.8744
0.6704 0.6704 0.5412 0.5412 0.7239 0.7239 0.6361 0.6326 0.6020 0.6020
0.5890 0.4173 0.4173 0.4683 0.4683 0.3743 0.2861 0.2861 0.2064 0.1077
0.1077 0.1224 0.0595 0.0595 0.0271 0.0071 0.0071 0.0112 0.0071 0.0008
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.39655216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11283088
PAW double counting = 12875.52772457 -12317.23268376
entropy T*S EENTRO = 0.02682771
eigenvalues EBANDS = -764.85385871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.96550475 eV
energy without entropy = -173.99233246 energy(sigma->0) = -173.97444732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.7584177E+00 (-0.3572952E-01)
number of electron 136.0000041 magnetization -0.0022241
augmentation part -6.9143114 magnetization -0.0033365
Broyden mixing:
rms(total) = 0.12694E+00 rms(broyden)= 0.12693E+00
rms(prec ) = 0.14589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
2.3244 1.9620 1.7344 1.2861 1.1480 1.1480 0.8719 0.8719 0.9205 0.9205
0.8945 0.6882 0.6882 0.5566 0.5566 0.4331 0.4331 0.6878 0.6405 0.6405
0.6222 0.5919 0.5919 0.5428 0.4651 0.4651 0.3603 0.2862 0.2862 0.1188
0.1188 0.2062 0.1225 0.0722 0.0338 0.0338 0.0077 0.0077 0.0123 0.0057
0.0007 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.50395486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10959829
PAW double counting = 12899.11104616 -12340.81729753
entropy T*S EENTRO = 0.02684190
eigenvalues EBANDS = -763.98999290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20708703 eV
energy without entropy = -173.23392893 energy(sigma->0) = -173.21603433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.7145972E+00 (-0.3814880E-01)
number of electron 136.0000041 magnetization 0.0102329
augmentation part -6.9133616 magnetization 0.0099152
Broyden mixing:
rms(total) = 0.15369E+00 rms(broyden)= 0.15368E+00
rms(prec ) = 0.17413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
2.4337 2.1639 1.9491 1.2831 1.2444 1.2444 0.8631 0.8631 0.9134 0.9134
0.9006 0.6965 0.6965 0.5248 0.5248 0.6911 0.6911 0.6986 0.4374 0.4374
0.6425 0.6215 0.5934 0.5804 0.5804 0.4784 0.4591 0.3575 0.2816 0.2816
0.1167 0.1167 0.2074 0.1262 0.0691 0.0338 0.0338 0.0087 0.0087 0.0110
0.0051 0.0007 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.51211288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11176149
PAW double counting = 12905.73379027 -12347.45158607
entropy T*S EENTRO = 0.02685339
eigenvalues EBANDS = -764.68273595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92168425 eV
energy without entropy = -173.94853764 energy(sigma->0) = -173.93063538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.3814916E+01 (-0.5790403E+00)
number of electron 136.0000132 magnetization -0.0725263
augmentation part -6.9182111 magnetization -0.0729331
Broyden mixing:
rms(total) = 0.13543E+00 rms(broyden)= 0.13533E+00
rms(prec ) = 0.15084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.2490 1.9152 1.6840 1.2298 0.8924 0.8924 1.0205 1.0011 1.0011 0.4972
0.4972 0.8114 0.6965 0.6965 0.7431 0.1839 0.1839 0.2927 0.2927 0.6097
0.6097 0.6288 0.6083 0.5729 0.5729 0.4508 0.4508 0.3559 0.2298 0.1861
0.1323 0.0497 0.0497 0.0207 0.0142 0.0106 0.0039 0.0028 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.63537521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10997591
PAW double counting = 12910.76966027 -12352.85793073
entropy T*S EENTRO = 0.02683712
eigenvalues EBANDS = -760.37585265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.10676862 eV
energy without entropy = -170.13360574 energy(sigma->0) = -170.11571433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.3953403E+01 (-0.5544322E+00)
number of electron 136.0000002 magnetization -0.0664418
augmentation part -6.9146019 magnetization -0.0631765
Broyden mixing:
rms(total) = 0.15776E+00 rms(broyden)= 0.15770E+00
rms(prec ) = 0.17787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
2.2466 1.9017 1.7323 1.2306 1.1791 0.8589 0.8589 0.9842 0.9842 0.5065
0.5065 0.8105 0.7390 0.7390 0.1800 0.1800 0.3100 0.3100 0.6943 0.4435
0.4435 0.6662 0.6122 0.6122 0.5752 0.5752 0.6082 0.6187 0.3277 0.2423
0.1892 0.1335 0.0519 0.0519 0.0207 0.0143 0.0106 0.0038 0.0027 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.35174794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10464690
PAW double counting = 12928.80648194 -12370.51243965
entropy T*S EENTRO = 0.02677416
eigenvalues EBANDS = -765.00046213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06017203 eV
energy without entropy = -174.08694620 energy(sigma->0) = -174.06909675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.3732174E-01 (-0.1793218E-01)
number of electron 136.0000040 magnetization -0.0768430
augmentation part -6.9138251 magnetization -0.0747919
Broyden mixing:
rms(total) = 0.16165E+00 rms(broyden)= 0.16164E+00
rms(prec ) = 0.18204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
2.2401 1.8484 1.8484 1.3902 1.2300 0.8536 0.8536 1.0084 0.9239 0.9239
0.4987 0.4987 0.1811 0.1811 0.7593 0.7593 0.3252 0.3252 0.6970 0.6893
0.6408 0.6408 0.6038 0.6038 0.6159 0.5660 0.5660 0.4071 0.4476 0.2997
0.2552 0.1883 0.1319 0.0525 0.0525 0.0212 0.0141 0.0114 0.0047 0.0026
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.28754257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10716803
PAW double counting = 12916.61478357 -12358.32689010
entropy T*S EENTRO = 0.02679489
eigenvalues EBANDS = -765.09334000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09749377 eV
energy without entropy = -174.12428866 energy(sigma->0) = -174.10642540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.8591407E-02 (-0.2569660E-03)
number of electron 136.0000039 magnetization -0.0947125
augmentation part -6.9138404 magnetization -0.0927553
Broyden mixing:
rms(total) = 0.16070E+00 rms(broyden)= 0.16070E+00
rms(prec ) = 0.18123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
2.3061 2.0213 1.8639 1.8639 1.2292 1.0303 0.8487 0.8487 0.8991 0.8991
0.4945 0.4945 0.8098 0.8098 0.1781 0.1781 0.3257 0.3257 0.7694 0.4372
0.4372 0.6903 0.6610 0.6610 0.6119 0.6119 0.6179 0.5841 0.5841 0.5576
0.3064 0.2552 0.1878 0.1323 0.0520 0.0520 0.0212 0.0142 0.0112 0.0045
0.0024 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.31167684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10741938
PAW double counting = 12896.43918118 -12338.15450993
entropy T*S EENTRO = 0.02680508
eigenvalues EBANDS = -765.07433376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.10608518 eV
energy without entropy = -174.13289025 energy(sigma->0) = -174.11502020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.2771921E+00 (-0.2121025E-02)
number of electron 136.0000038 magnetization -0.1015439
augmentation part -6.9133781 magnetization -0.0992412
Broyden mixing:
rms(total) = 0.16994E+00 rms(broyden)= 0.16994E+00
rms(prec ) = 0.19101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.4454 2.2124 1.8594 1.8594 1.2327 0.8330 0.8330 1.0349 0.9744 0.9744
0.4978 0.4978 0.1744 0.1744 0.8654 0.8258 0.8258 0.3257 0.3257 0.7373
0.4379 0.4379 0.6842 0.5981 0.5981 0.6429 0.6429 0.6310 0.5679 0.5679
0.6014 0.2966 0.2615 0.1884 0.1375 0.0544 0.0544 0.0145 0.0210 0.0129
0.0037 0.0025 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.33972535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10554620
PAW double counting = 12878.95359187 -12320.66942635
entropy T*S EENTRO = 0.02680586
eigenvalues EBANDS = -765.32484558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.38327727 eV
energy without entropy = -174.41008313 energy(sigma->0) = -174.39221256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.1941796E+08 (-0.3134593E+06)
number of electron 141.8859694 magnetization -0.0538930
augmentation part -7.3476821 magnetization 12.6476336
Broyden mixing:
rms(total) = 0.17884E+02 rms(broyden)= 0.17513E+02
rms(prec ) = 0.18531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.4223 2.0764 1.9174 1.5954 1.3451 1.0791 0.9077 0.9077 0.9079 0.7982
0.7982 0.7817 0.7817 0.7401 0.6025 0.6025 0.6524 0.6000 0.6000 0.6304
0.5982 0.5982 0.5094 0.4935 0.4367 0.3009 0.3009 0.3056 0.1817 0.1307
0.1307 0.0751 0.0102 0.0102 0.0102 0.0036 0.0016 0.0016 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12527.41913078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10289840
PAW double counting = 12865.17610752 -12306.71900489
entropy T*S EENTRO = -0.01312753
eigenvalues EBANDS = -19418720.53454140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19418129.53672700 eV
energy without entropy =-19418129.52359947 energy(sigma->0) =-19418129.53235116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) : 0.1941626E+08 (-0.1587629E+04)
number of electron 140.6081382 magnetization 0.0838329
augmentation part -7.1401861 magnetization 4.2832022
Broyden mixing:
rms(total) = 0.41542E+01 rms(broyden)= 0.29745E+01
rms(prec ) = 0.29928E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.4324 2.0697 1.9244 1.5889 1.3772 1.1008 0.9054 0.9054 0.9077 0.8135
0.8135 0.7942 0.2997 0.2997 0.7049 0.7049 0.6780 0.6086 0.6086 0.6019
0.6019 0.6285 0.5996 0.5996 0.4433 0.4958 0.5100 0.3111 0.1810 0.1288
0.1288 0.0759 0.0102 0.0097 0.0097 0.0036 0.0030 0.0030 0.0001 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.76208647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.23431907
PAW double counting = 12874.39283466 -12316.11491443
entropy T*S EENTRO = -0.00977304
eigenvalues EBANDS = -2478.22091965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1870.87330951 eV
energy without entropy = -1870.86353647 energy(sigma->0) = -1870.87005183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.7654747E+03 (-0.4690234E+02)
number of electron 141.3520060 magnetization 0.0851744
augmentation part -7.3588609 magnetization 7.9793047
Broyden mixing:
rms(total) = 0.41602E+01 rms(broyden)= 0.41195E+01
rms(prec ) = 0.41471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
2.4308 2.0699 1.9335 1.5988 1.3764 1.1052 0.9079 0.9079 0.9078 0.8133
0.8133 0.8003 0.2979 0.2979 0.6884 0.6884 0.6911 0.6091 0.6091 0.6083
0.6083 0.6243 0.6011 0.6011 0.4446 0.5061 0.4958 0.3141 0.1806 0.1276
0.1276 0.0758 0.0107 0.0107 0.0103 0.0042 0.0038 0.0023 0.0023 0.0014
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12530.65590558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.72363947
PAW double counting = 12950.37757544 -12392.10204951
entropy T*S EENTRO = -0.00918724
eigenvalues EBANDS = -1701.36131626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.39865413 eV
energy without entropy = -1105.38946689 energy(sigma->0) = -1105.39559172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2316014E+05 (-0.2553042E+03)
number of electron 139.2413716 magnetization 0.0622557
augmentation part -7.3148480 magnetization 10.5651507
Broyden mixing:
rms(total) = 0.13271E+02 rms(broyden)= 0.13270E+02
rms(prec ) = 0.13277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5791
2.4381 2.0756 1.9312 1.5982 1.3746 1.1054 0.9004 0.9004 0.9073 0.8127
0.8127 0.7978 0.6936 0.6936 0.6822 0.5971 0.5971 0.6220 0.6220 0.6254
0.5964 0.5964 0.5139 0.4945 0.4411 0.2973 0.2973 0.3141 0.1828 0.1275
0.1275 0.0754 0.0108 0.0108 0.0103 0.0048 0.0038 0.0024 0.0024 0.0014
0.0014 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12530.33877868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.64431150
PAW double counting = 12950.61908207 -12392.41221573
entropy T*S EENTRO = 0.00231611
eigenvalues EBANDS = -24861.84191279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24265.53995205 eV
energy without entropy = -24265.54226816 energy(sigma->0) = -24265.54072408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) : 0.2260600E+05 (-0.3460383E+03)
number of electron 142.3097763 magnetization 0.0321015
augmentation part -7.7372101 magnetization 10.8503381
Broyden mixing:
rms(total) = 0.31671E+01 rms(broyden)= 0.31661E+01
rms(prec ) = 0.33665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
2.4358 2.0765 1.9298 1.6006 1.3726 1.1108 0.8990 0.8990 0.9156 0.8160
0.8160 0.7968 0.2974 0.2974 0.6869 0.6869 0.6942 0.5954 0.5954 0.6235
0.6235 0.6246 0.5942 0.5942 0.4452 0.5126 0.4952 0.3138 0.1784 0.1283
0.1283 0.0755 0.0123 0.0123 0.0099 0.0061 0.0046 0.0046 0.0056 0.0028
0.0028 0.0011 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12530.57905372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.18255406
PAW double counting = 12957.30210161 -12406.16459130
entropy T*S EENTRO = -0.00504769
eigenvalues EBANDS = -2244.98405947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1659.53733615 eV
energy without entropy = -1659.53228845 energy(sigma->0) = -1659.53565358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.3271990E+05 (-0.8951581E+04)
number of electron 137.6706949 magnetization -0.0277753
augmentation part -7.4386296 magnetization 14.7027396
Broyden mixing:
rms(total) = 0.11214E+02 rms(broyden)= 0.11213E+02
rms(prec ) = 0.11231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
2.3610 1.8092 1.5785 1.5785 1.1757 0.9027 0.9027 0.8953 0.8953 0.7990
0.7014 0.6317 0.6317 0.6114 0.6114 0.6455 0.6186 0.5589 0.5589 0.4945
0.4637 0.3365 0.3365 0.2449 0.1214 0.1214 0.0753 0.0425 0.0091 0.0091
0.0063 0.0054 0.0054 0.0046 0.0046 0.0032 0.0015 0.0015 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12534.33679006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.06997399
PAW double counting = 12976.94474705 -12418.67783764
entropy T*S EENTRO = 0.00702163
eigenvalues EBANDS = -34973.38494607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34379.44191060 eV
energy without entropy = -34379.44893223 energy(sigma->0) = -34379.44425114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2563362E+04 (-0.3789396E+04)
number of electron 137.4727175 magnetization -0.0281556
augmentation part -7.8483427 magnetization 10.6234272
Broyden mixing:
rms(total) = 0.71018E+01 rms(broyden)= 0.71018E+01
rms(prec ) = 0.71210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
2.3621 1.8084 1.5777 1.5777 1.1830 0.9030 0.9030 0.8956 0.8956 0.7990
0.7007 0.6351 0.6351 0.6136 0.6136 0.6431 0.6154 0.5588 0.5588 0.4945
0.4609 0.3360 0.3360 0.2453 0.1213 0.1213 0.0753 0.0422 0.0129 0.0088
0.0071 0.0071 0.0053 0.0053 0.0050 0.0030 0.0030 0.0017 0.0017 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12534.19116028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.57498653
PAW double counting = 12992.59504874 -12434.33059274
entropy T*S EENTRO = 0.00577153
eigenvalues EBANDS = -32402.66031534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31816.08036613 eV
energy without entropy = -31816.08613765 energy(sigma->0) = -31816.08228997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1672153E+05 (-0.5200972E+04)
number of electron 135.8760674 magnetization -0.0302363
augmentation part -8.1149112 magnetization 9.5345865
Broyden mixing:
rms(total) = 0.38096E+02 rms(broyden)= 0.38096E+02
rms(prec ) = 0.38104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4949
2.3603 1.8062 1.5896 1.5637 1.1997 0.9038 0.9038 0.8997 0.8997 0.7931
0.7003 0.6354 0.6354 0.6137 0.6137 0.6427 0.6163 0.5581 0.5581 0.4955
0.4613 0.3352 0.3352 0.2451 0.1213 0.1213 0.0750 0.0423 0.0130 0.0088
0.0071 0.0071 0.0053 0.0053 0.0051 0.0030 0.0030 0.0017 0.0017 0.0006
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12534.21865259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.87701856
PAW double counting = 12992.75901058 -12434.49457764
entropy T*S EENTRO = 0.00268646
eigenvalues EBANDS = -15680.80217428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15094.55485755 eV
energy without entropy = -15094.55754401 energy(sigma->0) = -15094.55575304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.6448395E+04 (-0.5629647E+04)
number of electron 135.8559649 magnetization 0.1887294
augmentation part -8.1870627 magnetization 4.1409091
Broyden mixing:
rms(total) = 0.71176E+01 rms(broyden)= 0.71175E+01
rms(prec ) = 0.71572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
2.3667 1.8060 1.5966 1.5527 1.2056 0.9107 0.9107 0.8950 0.8950 0.7969
0.7094 0.6346 0.6346 0.6129 0.6129 0.6450 0.6196 0.5586 0.5586 0.4950
0.4612 0.3356 0.3356 0.2453 0.1208 0.1208 0.0741 0.0430 0.0140 0.0085
0.0073 0.0073 0.0059 0.0059 0.0051 0.0029 0.0029 0.0025 0.0025 0.0006
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12534.57785073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.13130715
PAW double counting = 13001.40678688 -12443.14297816
entropy T*S EENTRO = -0.01523256
eigenvalues EBANDS = -9229.77481896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8646.15953220 eV
energy without entropy = -8646.14429964 energy(sigma->0) = -8646.15445468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2067415E+04 (-0.3976997E+04)
number of electron 134.7919843 magnetization 0.1909193
augmentation part -8.3701279 magnetization 1.7069563
Broyden mixing:
rms(total) = 0.91050E+01 rms(broyden)= 0.91049E+01
rms(prec ) = 0.91398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
2.3660 1.8001 1.6198 1.5444 1.2142 0.9123 0.9123 0.8996 0.8996 0.7940
0.3347 0.3347 0.7151 0.6331 0.6331 0.6111 0.6111 0.6445 0.6193 0.5605
0.5605 0.4604 0.4949 0.2461 0.1208 0.1208 0.0742 0.0429 0.0108 0.0108
0.0111 0.0111 0.0089 0.0071 0.0071 0.0051 0.0036 0.0036 0.0034 0.0006
0.0006 0.0006 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12533.33322908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.16478833
PAW double counting = 13051.74790244 -12493.42672611
entropy T*S EENTRO = -0.01455087
eigenvalues EBANDS = -11298.45910347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10713.57462695 eV
energy without entropy = -10713.56007608 energy(sigma->0) = -10713.56977666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1802560E+06 (-0.5657916E+05)
number of electron 132.8834057 magnetization 0.0527314
augmentation part -8.2085297 magnetization 1.8619647
Broyden mixing:
rms(total) = 0.55970E+02 rms(broyden)= 0.55970E+02
rms(prec ) = 0.55995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
2.3046 1.7631 1.6103 1.3814 0.9984 0.8423 0.8423 0.7096 0.7096 0.6638
0.6638 0.6113 0.6113 0.5664 0.4423 0.4423 0.4671 0.4321 0.2388 0.1151
0.1151 0.0524 0.0524 0.0129 0.0129 0.0103 0.0103 0.0082 0.0082 0.0053
0.0048 0.0048 0.0025 0.0024 0.0013 0.0008 0.0008 0.0004 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12533.38191522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.47822392
PAW double counting = 13054.40879869 -12496.08828319
entropy T*S EENTRO = -0.00885840
eigenvalues EBANDS = -191553.10468322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190969.57729678 eV
energy without entropy = -190969.56843837 energy(sigma->0) = -190969.57434397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.4880122E+12 (-0.2606801E+11)
number of electron 136.6923361 magnetization 0.0640807
augmentation part -6.5465555 magnetization 30.5591662
Broyden mixing:
rms(total) = 0.13836E+03 rms(broyden)= 0.13835E+03
rms(prec ) = 0.13865E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4086
2.3085 1.7747 1.6151 1.3820 0.9972 0.8461 0.8461 0.7093 0.7093 0.6673
0.6673 0.6125 0.6125 0.5649 0.4442 0.4442 0.4667 0.4275 0.2384 0.1146
0.1146 0.0523 0.0523 0.0132 0.0132 0.0090 0.0090 0.0081 0.0081 0.0055
0.0049 0.0049 0.0021 0.0017 0.0015 0.0015 0.0011 0.0006 0.0006 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.41965632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.81353243
PAW double counting = 13017.51130209 -12457.79047694
entropy T*S EENTRO = -0.00567704
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4880124E+12 (-0.1506984E+04)
number of electron 143.3800595 magnetization 1.1849123
augmentation part -6.7235704 magnetization -8.9328585
Broyden mixing:
rms(total) = 0.13079E+02 rms(broyden)= 0.13027E+02
rms(prec ) = 0.13051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3997
2.3179 1.7623 1.6081 1.3812 0.9981 0.8473 0.8473 0.7156 0.7156 0.6663
0.6663 0.6111 0.6111 0.5657 0.4500 0.4500 0.4672 0.4219 0.2409 0.1147
0.1147 0.0523 0.0523 0.0172 0.0169 0.0130 0.0130 0.0094 0.0094 0.0059
0.0046 0.0046 0.0036 0.0036 0.0033 0.0021 0.0009 0.0008 0.0006 0.0006
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12531.87089597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.47529420
PAW double counting = 13023.24205829 -12464.89685537
entropy T*S EENTRO = -0.00067412
eigenvalues EBANDS = -1421.20444161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.13023449 eV
energy without entropy = -829.12956037 energy(sigma->0) = -829.13000978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.3191246E+06 (-0.1338256E+04)
number of electron 141.7147996 magnetization 0.6743817
augmentation part -6.7586119 magnetization 9.9377650
Broyden mixing:
rms(total) = 0.13874E+02 rms(broyden)= 0.13861E+02
rms(prec ) = 0.13976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
2.3501 1.7812 1.6115 1.3806 0.9678 0.8655 0.8655 0.7145 0.7145 0.6675
0.6675 0.6140 0.6061 0.5662 0.4624 0.4624 0.4641 0.4069 0.2381 0.1127
0.1127 0.0617 0.0414 0.0285 0.0285 0.0293 0.0146 0.0146 0.0131 0.0131
0.0059 0.0045 0.0045 0.0034 0.0034 0.0035 0.0019 0.0011 0.0008 0.0008
0.0005 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12542.99019701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.48322192
PAW double counting = 14120.81167734 -13561.50923816
entropy T*S EENTRO = -0.01027905
eigenvalues EBANDS = -320542.67021243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319953.77560276 eV
energy without entropy = -319953.76532371 energy(sigma->0) = -319953.77217641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.5072649E+09 (-0.1841921E+09)
number of electron 140.1934334 magnetization 0.9623692
augmentation part -6.1039307 magnetization 24.7463112
Broyden mixing:
rms(total) = 0.69619E+02 rms(broyden)= 0.69569E+02
rms(prec ) = 0.70112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3850
2.3613 1.7852 1.6146 1.3795 0.9676 0.8655 0.8655 0.7142 0.7142 0.6690
0.6690 0.6148 0.6053 0.5661 0.4626 0.4626 0.4637 0.4046 0.2364 0.1129
0.1129 0.0538 0.0538 0.0278 0.0278 0.0242 0.0242 0.0213 0.0213 0.0057
0.0051 0.0051 0.0037 0.0037 0.0035 0.0035 0.0026 0.0026 0.0015 0.0015
0.0008 0.0006 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12549.89432835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.56346711
PAW double counting = 13943.11051519 -13316.01425246
entropy T*S EENTRO = 0.00361726
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5075839E+09 (-0.1998445E+04)
number of electron 143.6612944 magnetization 2.7386684
augmentation part -6.3053924 magnetization 4.9198492
Broyden mixing:
rms(total) = 0.85279E+01 rms(broyden)= 0.82991E+01
rms(prec ) = 0.83756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3144
2.0203 1.6287 1.3433 0.9349 0.9349 0.8027 0.6451 0.6451 0.5380 0.5380
0.5422 0.4649 0.4649 0.3123 0.1774 0.1432 0.0570 0.0682 0.0554 0.0554
0.0445 0.0445 0.0204 0.0226 0.0138 0.0138 0.0076 0.0066 0.0066 0.0062
0.0062 0.0026 0.0026 0.0024 0.0018 0.0018 0.0004 0.0000 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12562.06815408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.76337853
PAW double counting = 13961.30536622 -13401.05295513
entropy T*S EENTRO = 0.01177498
eigenvalues EBANDS = -1572.78023512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1000.27171316 eV
energy without entropy = -1000.28348814 energy(sigma->0) = -1000.27563815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.8050530E+02 (-0.7338041E+02)
number of electron 143.5580644 magnetization 2.1765025
augmentation part -6.8002078 magnetization 11.2857713
Broyden mixing:
rms(total) = 0.28397E+01 rms(broyden)= 0.28151E+01
rms(prec ) = 0.28605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
2.0385 1.6216 1.3470 0.9423 0.9423 0.8097 0.6453 0.6453 0.5372 0.5372
0.5409 0.4657 0.4657 0.3130 0.1548 0.1548 0.1750 0.1415 0.1415 0.0498
0.0498 0.0363 0.0363 0.0295 0.0299 0.0196 0.0075 0.0075 0.0057 0.0057
0.0068 0.0032 0.0032 0.0027 0.0027 0.0014 0.0014 0.0016 0.0008 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12559.41123191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.11329621
PAW double counting = 16432.64173225 -15871.52564676
entropy T*S EENTRO = -0.00432723
eigenvalues EBANDS = -1495.42951622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -919.76641760 eV
energy without entropy = -919.76209037 energy(sigma->0) = -919.76497519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.7181345E+03 (-0.7667833E+01)
number of electron 142.5687463 magnetization 1.3341088
augmentation part -6.9439034 magnetization 9.9378423
Broyden mixing:
rms(total) = 0.13390E+01 rms(broyden)= 0.13370E+01
rms(prec ) = 0.14199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3223
2.0374 1.6274 1.3350 0.9391 0.9391 0.8098 0.3289 0.3289 0.6448 0.6448
0.5292 0.5292 0.5396 0.4732 0.4732 0.3244 0.1510 0.1510 0.1903 0.1535
0.1535 0.0510 0.0257 0.0257 0.0249 0.0249 0.0186 0.0165 0.0072 0.0066
0.0066 0.0053 0.0053 0.0035 0.0035 0.0021 0.0021 0.0019 0.0007 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12583.70703849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.56639205
PAW double counting = 16592.09481589 -16033.09877993
entropy T*S EENTRO = -0.01788918
eigenvalues EBANDS = -750.41246884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.63188411 eV
energy without entropy = -201.61399493 energy(sigma->0) = -201.62592105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) : 0.9980414E+01 ( 0.1437412E+02)
number of electron 142.4230547 magnetization 0.6504028
augmentation part -7.0076720 magnetization 8.9502824
Broyden mixing:
rms(total) = 0.96005E+00 rms(broyden)= 0.95993E+00
rms(prec ) = 0.10698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
2.0633 1.6265 1.3294 0.5539 0.5539 0.9388 0.9388 0.8116 0.6438 0.6438
0.5341 0.5341 0.5404 0.5109 0.4405 0.2554 0.2554 0.3194 0.1750 0.1750
0.1637 0.0882 0.0882 0.0278 0.0278 0.0250 0.0250 0.0191 0.0179 0.0075
0.0053 0.0053 0.0059 0.0059 0.0029 0.0029 0.0023 0.0016 0.0016 0.0007
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12596.37380766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.63085302
PAW double counting = 15872.43018707 -15314.04307042
entropy T*S EENTRO = -0.01065861
eigenvalues EBANDS = -725.09913560
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65146975 eV
energy without entropy = -191.64081114 energy(sigma->0) = -191.64791688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) : 0.6285317E+01 ( 0.1363679E+02)
number of electron 142.6913428 magnetization 0.2926349
augmentation part -7.0064510 magnetization 8.3302908
Broyden mixing:
rms(total) = 0.80476E+00 rms(broyden)= 0.80468E+00
rms(prec ) = 0.95035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3319
2.0637 1.6221 1.3280 0.9335 0.9335 0.8169 0.3427 0.4285 0.4285 0.6427
0.6427 0.5313 0.5313 0.5399 0.5199 0.4414 0.2258 0.2258 0.3030 0.2678
0.2678 0.1654 0.1199 0.0841 0.0337 0.0337 0.0268 0.0268 0.0180 0.0120
0.0064 0.0064 0.0060 0.0060 0.0065 0.0047 0.0031 0.0023 0.0023 0.0018
0.0007 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12605.47925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.94274551
PAW double counting = 15214.86182284 -14656.30149503
entropy T*S EENTRO = -0.00930030
eigenvalues EBANDS = -709.57104424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.36615320 eV
energy without entropy = -185.35685290 energy(sigma->0) = -185.36305310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.3337928E+01 ( 0.1101102E+02)
number of electron 142.3068131 magnetization -0.5900220
augmentation part -6.9708253 magnetization 6.6200602
Broyden mixing:
rms(total) = 0.72911E+00 rms(broyden)= 0.72903E+00
rms(prec ) = 0.85691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
1.6805 1.4179 1.1204 0.7585 0.7585 0.8468 0.8468 0.6213 0.6213 0.6042
0.6042 0.2824 0.2824 0.3763 0.3763 0.3042 0.3042 0.1608 0.1515 0.0882
0.0827 0.0491 0.0491 0.0215 0.0215 0.0192 0.0108 0.0108 0.0089 0.0064
0.0052 0.0041 0.0041 0.0024 0.0024 0.0021 0.0010 0.0010 0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12612.24555804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.41770186
PAW double counting = 14919.19487827 -14361.10849655
entropy T*S EENTRO = -0.00241348
eigenvalues EBANDS = -699.52480160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.02822477 eV
energy without entropy = -182.02581129 energy(sigma->0) = -182.02742028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.1720771E+01 ( 0.7185873E+01)
number of electron 142.9952845 magnetization -1.1096972
augmentation part -7.0136312 magnetization 7.9298305
Broyden mixing:
rms(total) = 0.73353E+00 rms(broyden)= 0.73325E+00
rms(prec ) = 0.83880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
1.6825 1.4177 0.8664 1.1157 0.7588 0.7588 0.8472 0.8472 0.6191 0.6191
0.6057 0.6057 0.3673 0.3673 0.3850 0.3850 0.3084 0.3084 0.1645 0.1645
0.0771 0.0629 0.0629 0.0395 0.0265 0.0189 0.0147 0.0147 0.0098 0.0098
0.0069 0.0069 0.0047 0.0057 0.0024 0.0030 0.0030 0.0020 0.0007 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12623.29995812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.78422951
PAW double counting = 14327.71360360 -13771.78680360
entropy T*S EENTRO = -0.00766229
eigenvalues EBANDS = -684.21827192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.30745336 eV
energy without entropy = -180.29979108 energy(sigma->0) = -180.30489927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.3184551E+01 ( 0.4668182E+01)
number of electron 143.0709839 magnetization -1.4005457
augmentation part -6.9867066 magnetization 6.7537436
Broyden mixing:
rms(total) = 0.70183E+00 rms(broyden)= 0.70178E+00
rms(prec ) = 0.80959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
1.6840 0.8660 1.4175 1.1151 0.7696 0.7696 0.8477 0.8477 0.6178 0.6178
0.6054 0.6054 0.3849 0.3849 0.3869 0.3869 0.3225 0.3225 0.1437 0.2109
0.1754 0.0853 0.0853 0.0859 0.0265 0.0265 0.0200 0.0200 0.0196 0.0107
0.0068 0.0047 0.0047 0.0053 0.0053 0.0024 0.0032 0.0025 0.0025 0.0001
0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12626.50982410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.64959553
PAW double counting = 14083.49810197 -13525.91016051
entropy T*S EENTRO = -0.01949526
eigenvalues EBANDS = -686.97689898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.49200393 eV
energy without entropy = -183.47250867 energy(sigma->0) = -183.48550551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.3184557E+02 (-0.2750457E+02)
number of electron 143.2550624 magnetization -1.4039474
augmentation part -7.0504244 magnetization 12.0702544
Broyden mixing:
rms(total) = 0.16520E+01 rms(broyden)= 0.16519E+01
rms(prec ) = 0.17710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.6837 0.9302 1.4112 1.1132 0.7826 0.7826 0.8478 0.8478 0.6181 0.6181
0.6056 0.6056 0.3863 0.3863 0.3845 0.3845 0.3261 0.3261 0.2172 0.1794
0.0938 0.0938 0.0932 0.0932 0.0713 0.0372 0.0372 0.0230 0.0197 0.0146
0.0146 0.0079 0.0056 0.0048 0.0048 0.0041 0.0041 0.0023 0.0026 0.0000
0.0002 0.0007 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12630.60790495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.45984191
PAW double counting = 14008.90436497 -13460.72221613
entropy T*S EENTRO = -0.00330549
eigenvalues EBANDS = -705.52454278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.33757781 eV
energy without entropy = -215.33427232 energy(sigma->0) = -215.33647598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5962241E+04 (-0.3186372E+04)
number of electron 138.3180007 magnetization -1.4610089
augmentation part -6.7248791 magnetization 21.0412040
Broyden mixing:
rms(total) = 0.80815E+01 rms(broyden)= 0.80804E+01
rms(prec ) = 0.82665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3294
1.6828 1.1874 1.4103 1.1082 0.7971 0.7971 0.8511 0.8511 0.6205 0.6205
0.6039 0.6039 0.4099 0.4099 0.3781 0.3781 0.3189 0.3189 0.2440 0.2440
0.1561 0.0795 0.0795 0.0910 0.0910 0.0297 0.0188 0.0188 0.0190 0.0150
0.0119 0.0110 0.0079 0.0039 0.0028 0.0040 0.0040 0.0036 0.0036 0.0026
0.0016 0.0001 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12630.37011167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.15605286
PAW double counting = 14019.79393886 -13479.94544161
entropy T*S EENTRO = -0.01271572
eigenvalues EBANDS = -6659.96416733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6177.57868185 eV
energy without entropy = -6177.56596613 energy(sigma->0) = -6177.57444328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.7930512E+03 (-0.2889336E+03)
number of electron 141.1264733 magnetization -1.7929157
augmentation part -6.8068506 magnetization 6.1390258
Broyden mixing:
rms(total) = 0.24947E+01 rms(broyden)= 0.24935E+01
rms(prec ) = 0.25043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
1.6251 1.2724 1.0449 0.4527 0.7532 0.7532 0.7818 0.7331 0.7331 0.4701
0.4701 0.6083 0.5679 0.4347 0.4347 0.3275 0.2923 0.2923 0.1658 0.1658
0.0599 0.0599 0.0460 0.0460 0.0188 0.0164 0.0164 0.0132 0.0063 0.0063
0.0074 0.0059 0.0059 0.0027 0.0022 0.0006 0.0000 0.0009 0.0009 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12631.39855281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.98294340
PAW double counting = 13997.56077006 -13439.97970920
entropy T*S EENTRO = -0.01195501
eigenvalues EBANDS = -5875.79097336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5384.52749525 eV
energy without entropy = -5384.51554023 energy(sigma->0) = -5384.52351024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.1221618E+06 (-0.1193823E+06)
number of electron 142.9398987 magnetization -1.7823020
augmentation part -6.9265748 magnetization 19.9928694
Broyden mixing:
rms(total) = 0.90339E+01 rms(broyden)= 0.90338E+01
rms(prec ) = 0.90655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
1.6348 1.2941 0.4701 1.0469 0.7362 0.7362 0.7808 0.7368 0.7368 0.4677
0.4677 0.6087 0.5628 0.4264 0.4264 0.3283 0.2933 0.2933 0.1650 0.1650
0.0611 0.0611 0.0461 0.0461 0.0189 0.0159 0.0159 0.0142 0.0089 0.0069
0.0069 0.0066 0.0066 0.0048 0.0026 0.0017 0.0017 0.0018 0.0007 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12635.61998684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.55749875
PAW double counting = 13795.24710817 -13237.56663201
entropy T*S EENTRO = -0.02671537
eigenvalues EBANDS = -128037.85761870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127546.30547503 eV
energy without entropy = -127546.27875965 energy(sigma->0) = -127546.29656990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.3737731E+05 (-0.1496535E+06)
number of electron 139.8521425 magnetization -1.7805560
augmentation part -6.8264563 magnetization 12.9520796
Broyden mixing:
rms(total) = 0.11184E+02 rms(broyden)= 0.11183E+02
rms(prec ) = 0.11211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.6361 1.2941 0.4774 1.0467 0.7320 0.7320 0.7817 0.7378 0.7378 0.4679
0.4679 0.6114 0.5640 0.4241 0.4241 0.3278 0.2939 0.2939 0.1655 0.1655
0.0613 0.0613 0.0456 0.0456 0.0189 0.0158 0.0158 0.0143 0.0088 0.0069
0.0069 0.0070 0.0070 0.0048 0.0017 0.0017 0.0027 0.0019 0.0000 0.0001
0.0013 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12635.59047657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.57564652
PAW double counting = 13809.00105820 -13251.35055641
entropy T*S EENTRO = 0.01797737
eigenvalues EBANDS = -165418.19207757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164923.61385301 eV
energy without entropy = -164923.63183039 energy(sigma->0) = -164923.61984547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1347245E+06 (-0.1320782E+06)
number of electron 140.5755692 magnetization -1.7805418
augmentation part -6.8082017 magnetization 20.2642657
Broyden mixing:
rms(total) = 0.20148E+02 rms(broyden)= 0.20148E+02
rms(prec ) = 0.20193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
1.6347 1.2901 0.5104 1.0471 0.7325 0.7325 0.7832 0.7367 0.7367 0.4702
0.4702 0.6114 0.5640 0.4210 0.4210 0.3239 0.2949 0.2949 0.1604 0.1604
0.0612 0.0612 0.0456 0.0456 0.0189 0.0160 0.0160 0.0143 0.0086 0.0067
0.0067 0.0065 0.0065 0.0048 0.0031 0.0020 0.0020 0.0011 0.0022 0.0000
0.0001 0.0016 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12635.29621487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.58856953
PAW double counting = 13797.03175566 -13239.37606074
entropy T*S EENTRO = -0.00980702
eigenvalues EBANDS = -300137.94957883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299648.11260685 eV
energy without entropy = -299648.10279983 energy(sigma->0) = -299648.10933784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.3885973E+06 (-0.4862822E+06)
number of electron 139.2254883 magnetization -1.7909189
augmentation part -6.7357956 magnetization 17.3259718
Broyden mixing:
rms(total) = 0.25092E+02 rms(broyden)= 0.25092E+02
rms(prec ) = 0.25153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2891
1.6311 1.2898 0.5090 1.0458 0.7315 0.7315 0.7835 0.7371 0.7371 0.4706
0.4706 0.6116 0.5639 0.4205 0.4205 0.3217 0.2954 0.2954 0.1613 0.1613
0.0615 0.0615 0.0456 0.0456 0.0189 0.0160 0.0160 0.0142 0.0085 0.0069
0.0069 0.0068 0.0068 0.0047 0.0030 0.0019 0.0019 0.0013 0.0022 0.0016
0.0008 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12635.28990181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.44862289
PAW double counting = 13796.43205865 -13238.77065166
entropy T*S EENTRO = -0.01011287
eigenvalues EBANDS = -688736.38367343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -688245.39503553 eV
energy without entropy = -688245.38492266 energy(sigma->0) = -688245.39166457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1147741E+07 (-0.1075899E+07)
number of electron 141.1851518 magnetization -1.9226257
augmentation part -6.7628761 magnetization 20.5593410
Broyden mixing:
rms(total) = 0.35314E+02 rms(broyden)= 0.35314E+02
rms(prec ) = 0.35389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2525
1.5669 1.0781 0.9378 0.7994 0.7131 0.7131 0.3815 0.3815 0.5889 0.4612
0.4612 0.4335 0.4005 0.3438 0.3438 0.2067 0.0481 0.0448 0.0448 0.0392
0.0283 0.0190 0.0111 0.0091 0.0091 0.0077 0.0046 0.0051 0.0051 0.0044
0.0014 0.0014 0.0011 0.0011 0.0017 0.0016 0.0013 0.0006 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12635.06219228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.55854157
PAW double counting = 13775.39350373 -13217.67910769
entropy T*S EENTRO = -0.01413931
eigenvalues EBANDS = -1836475.73002715
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1835986.57463578 eV
energy without entropy = -1835986.56049647 energy(sigma->0) = -1835986.56992268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.4996832E+06 (-0.1052410E+07)
number of electron 140.6206336 magnetization -1.9290646
augmentation part -6.7336912 magnetization 21.1002029
Broyden mixing:
rms(total) = 0.47242E+02 rms(broyden)= 0.47242E+02
rms(prec ) = 0.47316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.5671 1.0745 0.9393 0.7173 0.7173 0.8004 0.3840 0.3840 0.5887 0.4616
0.4616 0.4315 0.4047 0.3435 0.3435 0.2068 0.0466 0.0466 0.0481 0.0349
0.0282 0.0189 0.0109 0.0091 0.0091 0.0076 0.0045 0.0054 0.0054 0.0041
0.0014 0.0014 0.0012 0.0012 0.0016 0.0016 0.0014 0.0006 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12637.27523333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.43030597
PAW double counting = 13571.90206031 -13013.72385483
entropy T*S EENTRO = -0.01100961
eigenvalues EBANDS = -1336793.87380347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336303.33627842 eV
energy without entropy = -1336303.32526881 energy(sigma->0) = -1336303.33260855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.3186421E+07 (-0.2794703E+07)
number of electron 138.8532152 magnetization -1.9260346
augmentation part -6.5866508 magnetization 18.6464884
Broyden mixing:
rms(total) = 0.56991E+02 rms(broyden)= 0.56991E+02
rms(prec ) = 0.57075E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2407
1.5555 1.0798 0.9367 0.7997 0.7197 0.7197 0.3814 0.3814 0.5886 0.4631
0.4631 0.4306 0.4042 0.3437 0.3437 0.2063 0.0463 0.0463 0.0482 0.0349
0.0284 0.0189 0.0111 0.0091 0.0091 0.0076 0.0046 0.0052 0.0052 0.0042
0.0022 0.0022 0.0014 0.0016 0.0016 0.0008 0.0008 0.0000 0.0001 0.0016
0.0013 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12637.24793390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.33335702
PAW double counting = 13571.52537435 -13013.34890068
entropy T*S EENTRO = 0.00881947
eigenvalues EBANDS = -4523214.45030807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4522724.77043736 eV
energy without entropy = -4522724.77925683 energy(sigma->0) = -4522724.77337718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.1252101E+07 (-0.2537911E+07)
number of electron 142.1986354 magnetization -1.9167492
augmentation part -6.7401899 magnetization 28.3048098
Broyden mixing:
rms(total) = 0.75706E+02 rms(broyden)= 0.75706E+02
rms(prec ) = 0.75783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2352
1.5549 1.0799 0.9367 0.7996 0.7199 0.7199 0.3821 0.3821 0.5876 0.4640
0.4640 0.4323 0.4024 0.3440 0.3440 0.2060 0.0479 0.0455 0.0455 0.0366
0.0284 0.0190 0.0111 0.0092 0.0092 0.0076 0.0049 0.0054 0.0054 0.0041
0.0023 0.0023 0.0009 0.0009 0.0017 0.0017 0.0008 0.0008 0.0015 0.0015
0.0007 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12637.23375719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.05171982
PAW double counting = 13576.20164220 -13018.02128555
entropy T*S EENTRO = -0.01053369
eigenvalues EBANDS = -3271110.40925225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3270623.44903781 eV
energy without entropy = -3270623.43850413 energy(sigma->0) = -3270623.44552658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.1336245E+07 (-0.1817930E+07)
number of electron 139.7517415 magnetization -1.9068113
augmentation part -6.5428310 magnetization 16.8457488
Broyden mixing:
rms(total) = 0.72746E+02 rms(broyden)= 0.72746E+02
rms(prec ) = 0.72822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
1.5532 1.0795 0.9344 0.7998 0.7190 0.7190 0.3842 0.3842 0.5876 0.4643
0.4643 0.4330 0.4005 0.3428 0.3428 0.2050 0.0461 0.0461 0.0475 0.0335
0.0283 0.0190 0.0114 0.0091 0.0091 0.0076 0.0055 0.0055 0.0049 0.0041
0.0022 0.0022 0.0018 0.0018 0.0016 0.0010 0.0010 0.0008 0.0012 0.0005
0.0005 0.0007 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12637.10442834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.70233344
PAW double counting = 13583.53172171 -13025.35624187
entropy T*S EENTRO = -0.00616565
eigenvalues EBANDS = -1934870.98384369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1934378.54542279 eV
energy without entropy = -1934378.53925714 energy(sigma->0) = -1934378.54336758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1051685E+08 (-0.1228720E+08)
number of electron 141.3869763 magnetization -1.9994947
augmentation part -6.6773286 magnetization 27.9162620
Broyden mixing:
rms(total) = 0.88289E+02 rms(broyden)= 0.88289E+02
rms(prec ) = 0.88363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1624
1.1471 0.7262 0.7262 0.4651 0.4651 0.5416 0.5042 0.5042 0.3502 0.3502
0.2219 0.1434 0.1062 0.0572 0.0391 0.0391 0.0226 0.0190 0.0082 0.0082
0.0073 0.0073 0.0051 0.0044 0.0044 0.0033 0.0033 0.0034 0.0029 0.0022
0.0008 0.0008 0.0013 0.0013 0.0003 0.0001 0.0004 0.0004 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12637.08949589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.60742452
PAW double counting = 13596.37835445 -13038.19469654
entropy T*S EENTRO = -0.02706810
eigenvalues EBANDS = -12451718.20524158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12451229.66970371 eV
energy without entropy =-12451229.64263560 energy(sigma->0) =-12451229.66068100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.1054736E+08 (-0.1896628E+07)
number of electron 139.9195693 magnetization -2.0006272
augmentation part -6.7079551 magnetization 22.3582180
Broyden mixing:
rms(total) = 0.92497E+02 rms(broyden)= 0.92497E+02
rms(prec ) = 0.92569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1582
1.1386 0.7239 0.7239 0.5395 0.5028 0.5028 0.4660 0.4660 0.3501 0.3501
0.2221 0.1460 0.1065 0.0572 0.0390 0.0390 0.0222 0.0190 0.0083 0.0083
0.0070 0.0070 0.0058 0.0058 0.0041 0.0032 0.0032 0.0033 0.0025 0.0025
0.0009 0.0011 0.0011 0.0014 0.0014 0.0012 0.0000 0.0001 0.0006 0.0006
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12638.25168352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.92975701
PAW double counting = 13489.26281018 -12931.10589096
entropy T*S EENTRO = -0.00482442
eigenvalues EBANDS = -1904362.41422861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1903872.36770586 eV
energy without entropy = -1903872.36288145 energy(sigma->0) = -1903872.36609772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.4633403E+06 (-0.1323682E+07)
number of electron 137.1184085 magnetization -2.0007327
augmentation part -6.5273321 magnetization 29.2322676
Broyden mixing:
rms(total) = 0.10682E+03 rms(broyden)= 0.10682E+03
rms(prec ) = 0.10693E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1548
1.1372 0.7362 0.7362 0.4635 0.4635 0.5404 0.4997 0.4997 0.3501 0.3501
0.2215 0.1484 0.1067 0.0571 0.0386 0.0386 0.0223 0.0189 0.0084 0.0084
0.0073 0.0073 0.0057 0.0057 0.0041 0.0032 0.0032 0.0033 0.0025 0.0025
0.0016 0.0016 0.0015 0.0011 0.0011 0.0011 0.0009 0.0007 0.0003 0.0001
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12638.49858851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.21419209
PAW double counting = 13515.24613146 -12957.04454860
entropy T*S EENTRO = -0.01266799
eigenvalues EBANDS = -1441019.60559929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1440532.05359654 eV
energy without entropy = -1440532.04092855 energy(sigma->0) = -1440532.04937388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.5985337E+06 (-0.8334618E+06)
number of electron 139.6625627 magnetization -2.0097349
augmentation part -6.7306770 magnetization 18.4477509
Broyden mixing:
rms(total) = 0.92375E+02 rms(broyden)= 0.92375E+02
rms(prec ) = 0.92431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1516
1.1535 0.7335 0.7335 0.4641 0.4641 0.5405 0.4992 0.4992 0.3521 0.3521
0.2215 0.1486 0.1068 0.0570 0.0386 0.0386 0.0228 0.0189 0.0087 0.0087
0.0088 0.0088 0.0049 0.0049 0.0045 0.0032 0.0032 0.0030 0.0024 0.0024
0.0016 0.0016 0.0015 0.0011 0.0011 0.0009 0.0009 0.0008 0.0006 0.0005
0.0000 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12638.49962759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.89234883
PAW double counting = 13515.15031085 -12956.94875276
entropy T*S EENTRO = -0.00650574
eigenvalues EBANDS = -842482.23803555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841998.35909115 eV
energy without entropy = -841998.35258540 energy(sigma->0) = -841998.35692256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.3740924E+06 (-0.3026584E+06)
number of electron 136.2750335 magnetization -2.0086380
augmentation part -6.2834173 magnetization 16.5684869
Broyden mixing:
rms(total) = 0.78475E+02 rms(broyden)= 0.78475E+02
rms(prec ) = 0.78573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1480
1.1507 0.7302 0.7302 0.5406 0.4996 0.4996 0.4641 0.4641 0.3513 0.3513
0.2212 0.1538 0.1067 0.0573 0.0381 0.0381 0.0228 0.0189 0.0115 0.0090
0.0090 0.0059 0.0045 0.0045 0.0045 0.0035 0.0035 0.0029 0.0024 0.0024
0.0015 0.0015 0.0011 0.0011 0.0011 0.0011 0.0014 0.0010 0.0007 0.0005
0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12638.80982445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.55845027
PAW double counting = 13509.58021575 -12951.38432508
entropy T*S EENTRO = 0.00403162
eigenvalues EBANDS = -468392.86393152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -467905.95641546 eV
energy without entropy = -467905.96044708 energy(sigma->0) = -467905.95775934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) : 0.3141539E+06 (-0.1501820E+06)
number of electron 139.5518751 magnetization -2.0814974
augmentation part -6.9325034 magnetization 12.4099626
Broyden mixing:
rms(total) = 0.48999E+02 rms(broyden)= 0.48998E+02
rms(prec ) = 0.49039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0865
0.6048 0.6048 0.4252 0.4252 0.3991 0.2668 0.2668 0.1032 0.0836 0.0543
0.0543 0.0600 0.0256 0.0196 0.0139 0.0064 0.0061 0.0061 0.0045 0.0045
0.0026 0.0026 0.0024 0.0024 0.0017 0.0017 0.0022 0.0020 0.0016 0.0010
0.0010 0.0007 0.0011 0.0011 0.0006 0.0004 0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12638.73832844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.01776597
PAW double counting = 13510.45136077 -12952.25604410
entropy T*S EENTRO = -0.01553767
eigenvalues EBANDS = -154234.52134152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153752.02178845 eV
energy without entropy = -153752.00625077 energy(sigma->0) = -153752.01660922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1270903E+06 (-0.2689190E+06)
number of electron 136.3521179 magnetization -2.0865973
augmentation part -7.0949900 magnetization 19.2260387
Broyden mixing:
rms(total) = 0.62211E+02 rms(broyden)= 0.62211E+02
rms(prec ) = 0.62270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.6019 0.6019 0.4297 0.4297 0.3978 0.2668 0.2668 0.1012 0.0848 0.0547
0.0547 0.0575 0.0257 0.0196 0.0138 0.0065 0.0061 0.0061 0.0047 0.0047
0.0041 0.0041 0.0026 0.0026 0.0030 0.0013 0.0013 0.0015 0.0015 0.0018
0.0018 0.0009 0.0009 0.0005 0.0009 0.0009 0.0004 0.0004 0.0006 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12656.52820151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.65603236
PAW double counting = 13656.34633280 -13098.16187424
entropy T*S EENTRO = 0.00026352
eigenvalues EBANDS = -281311.34847699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280842.27212029 eV
energy without entropy = -280842.27238382 energy(sigma->0) = -280842.27220814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) : 0.6926653E+05 (-0.1759696E+06)
number of electron 136.3959612 magnetization -2.0835083
augmentation part -6.6869938 magnetization 26.9078875
Broyden mixing:
rms(total) = 0.76511E+02 rms(broyden)= 0.76511E+02
rms(prec ) = 0.76612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0826
0.6190 0.5829 0.4300 0.4300 0.3987 0.2671 0.2671 0.0912 0.0820 0.0587
0.0587 0.0594 0.0259 0.0196 0.0137 0.0067 0.0067 0.0054 0.0054 0.0057
0.0043 0.0043 0.0027 0.0027 0.0032 0.0023 0.0019 0.0015 0.0018 0.0018
0.0015 0.0015 0.0008 0.0008 0.0009 0.0009 0.0005 0.0005 0.0006 0.0005
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12655.31303754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.53526156
PAW double counting = 13660.03340412 -13101.84190830
entropy T*S EENTRO = 0.00524338
eigenvalues EBANDS = -212042.17129513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211575.74698655 eV
energy without entropy = -211575.75222993 energy(sigma->0) = -211575.74873434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) : 0.7371682E+05 (-0.1232863E+06)
number of electron 136.7683298 magnetization -2.0904343
augmentation part -6.7543213 magnetization 22.9592870
Broyden mixing:
rms(total) = 0.61972E+02 rms(broyden)= 0.61972E+02
rms(prec ) = 0.62041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0806
0.5990 0.5990 0.4300 0.4300 0.4010 0.2656 0.2656 0.0897 0.0825 0.0590
0.0590 0.0594 0.0231 0.0196 0.0158 0.0068 0.0068 0.0057 0.0054 0.0054
0.0043 0.0043 0.0036 0.0036 0.0034 0.0025 0.0018 0.0018 0.0015 0.0015
0.0013 0.0013 0.0010 0.0010 0.0009 0.0009 0.0005 0.0006 0.0006 0.0000
0.0000 0.0006 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12655.35027365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.51738062
PAW double counting = 13655.95880740 -13097.76153850
entropy T*S EENTRO = 0.01037579
eigenvalues EBANDS = -138325.34070975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137858.92485084 eV
energy without entropy = -137858.93522664 energy(sigma->0) = -137858.92830944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.9959794E+06 (-0.2015539E+06)
number of electron 136.2350984 magnetization -2.0592509
augmentation part -6.4219457 magnetization 25.0734369
Broyden mixing:
rms(total) = 0.60129E+02 rms(broyden)= 0.60129E+02
rms(prec ) = 0.60248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0787
0.5925 0.5925 0.4308 0.4308 0.4028 0.2677 0.2677 0.0909 0.0805 0.0600
0.0600 0.0583 0.0285 0.0197 0.0120 0.0062 0.0062 0.0060 0.0060 0.0052
0.0039 0.0039 0.0038 0.0038 0.0025 0.0024 0.0024 0.0017 0.0017 0.0019
0.0019 0.0014 0.0014 0.0008 0.0009 0.0009 0.0010 0.0010 0.0008 0.0008
0.0006 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12655.51279892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.92739852
PAW double counting = 13652.35312380 -13094.15600087
entropy T*S EENTRO = 0.00037999
eigenvalues EBANDS = -1134305.15006276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1133838.31688879 eV
energy without entropy = -1133838.31726878 energy(sigma->0) = -1133838.31701545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) : 0.8147348E+06 (-0.2799539E+06)
number of electron 136.5298508 magnetization -1.6656016
augmentation part -6.5987861 magnetization 22.0531914
Broyden mixing:
rms(total) = 0.53246E+02 rms(broyden)= 0.53246E+02
rms(prec ) = 0.53358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0821
0.7330 0.4297 0.4297 0.4704 0.4066 0.2513 0.2513 0.1065 0.0507 0.0241
0.0209 0.0176 0.0166 0.0115 0.0115 0.0052 0.0052 0.0046 0.0046 0.0038
0.0035 0.0035 0.0034 0.0028 0.0028 0.0022 0.0015 0.0015 0.0008 0.0008
0.0007 0.0007 0.0010 0.0010 0.0010 0.0007 0.0005 0.0005 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12655.35729935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.73311352
PAW double counting = 13670.12006209 -13110.44563259
entropy T*S EENTRO = -0.00819199
eigenvalues EBANDS = -319571.21447454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319103.56278142 eV
energy without entropy = -319103.55458942 energy(sigma->0) = -319103.56005075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.4247532E+05 (-0.2240381E+06)
number of electron 137.0046496 magnetization -1.6528673
augmentation part -7.0142765 magnetization 30.5370058
Broyden mixing:
rms(total) = 0.61289E+02 rms(broyden)= 0.61289E+02
rms(prec ) = 0.61395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0808
0.7210 0.4744 0.4287 0.4287 0.4112 0.2502 0.2502 0.1190 0.0535 0.0255
0.0255 0.0210 0.0210 0.0169 0.0060 0.0060 0.0055 0.0055 0.0049 0.0049
0.0043 0.0043 0.0027 0.0027 0.0023 0.0023 0.0017 0.0017 0.0015 0.0015
0.0010 0.0008 0.0008 0.0010 0.0010 0.0010 0.0007 0.0004 0.0004 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.50654069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.29255776
PAW double counting = 13982.21034067 -13424.09055569
entropy T*S EENTRO = -0.03526106
eigenvalues EBANDS = -277080.60220500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -276628.24091104 eV
energy without entropy = -276628.20564999 energy(sigma->0) = -276628.22915736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.2709666E+06 (-0.5138663E+06)
number of electron 136.8373417 magnetization -1.6535897
augmentation part -6.6948493 magnetization 30.7790039
Broyden mixing:
rms(total) = 0.78039E+02 rms(broyden)= 0.78039E+02
rms(prec ) = 0.78170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0791
0.7335 0.4288 0.4288 0.4593 0.4169 0.2508 0.2508 0.1193 0.0537 0.0258
0.0258 0.0209 0.0209 0.0168 0.0072 0.0072 0.0058 0.0058 0.0050 0.0050
0.0047 0.0036 0.0028 0.0028 0.0024 0.0023 0.0023 0.0020 0.0019 0.0019
0.0012 0.0010 0.0010 0.0011 0.0010 0.0010 0.0007 0.0004 0.0004 0.0003
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.76612825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.62921044
PAW double counting = 13992.58232969 -13434.43415514
entropy T*S EENTRO = -0.00375766
eigenvalues EBANDS = -548047.65413118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -547594.82918450 eV
energy without entropy = -547594.82542683 energy(sigma->0) = -547594.82793194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.4301169E+06 (-0.1003537E+06)
number of electron 138.0484013 magnetization -1.6674135
augmentation part -7.3136625 magnetization 27.8409301
Broyden mixing:
rms(total) = 0.87302E+02 rms(broyden)= 0.87302E+02
rms(prec ) = 0.87384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0773
0.7281 0.4255 0.4255 0.4738 0.4097 0.2507 0.2507 0.1235 0.0530 0.0273
0.0273 0.0212 0.0212 0.0168 0.0067 0.0067 0.0049 0.0049 0.0047 0.0045
0.0045 0.0043 0.0043 0.0037 0.0024 0.0023 0.0023 0.0021 0.0019 0.0019
0.0011 0.0011 0.0009 0.0009 0.0007 0.0007 0.0007 0.0007 0.0005 0.0004
0.0004 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.75863394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.91351951
PAW double counting = 13992.44304993 -13434.29522686
entropy T*S EENTRO = -0.01578325
eigenvalues EBANDS = -117930.51093011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117477.97517526 eV
energy without entropy = -117477.95939201 energy(sigma->0) = -117477.96991418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.1773025E+07 (-0.1913893E+06)
number of electron 135.5180413 magnetization -1.6626436
augmentation part -6.4165396 magnetization 27.3591458
Broyden mixing:
rms(total) = 0.10036E+03 rms(broyden)= 0.10036E+03
rms(prec ) = 0.10050E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0757
0.7283 0.4259 0.4259 0.4739 0.4116 0.2508 0.2508 0.1215 0.0523 0.0270
0.0270 0.0217 0.0217 0.0170 0.0061 0.0061 0.0060 0.0060 0.0059 0.0047
0.0047 0.0036 0.0033 0.0033 0.0030 0.0023 0.0023 0.0021 0.0021 0.0016
0.0016 0.0013 0.0013 0.0010 0.0010 0.0009 0.0009 0.0009 0.0009 0.0004
0.0004 0.0005 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12670.33141987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.56039933
PAW double counting = 13980.56711059 -13422.41697032
entropy T*S EENTRO = -0.00637212
eigenvalues EBANDS = -1890956.15709807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1890502.82928063 eV
energy without entropy = -1890502.82290852 energy(sigma->0) = -1890502.82715660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) : 0.1732714E+07 (-0.1248199E+06)
number of electron 138.1990565 magnetization -1.5270670
augmentation part -6.6915327 magnetization 26.9335949
Broyden mixing:
rms(total) = 0.10050E+03 rms(broyden)= 0.10050E+03
rms(prec ) = 0.10060E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0799
0.7231 0.4769 0.4204 0.4204 0.3971 0.2438 0.2438 0.1123 0.0332 0.0269
0.0133 0.0105 0.0105 0.0077 0.0077 0.0078 0.0044 0.0044 0.0042 0.0032
0.0032 0.0031 0.0022 0.0022 0.0018 0.0014 0.0014 0.0013 0.0013 0.0012
0.0012 0.0008 0.0008 0.0006 0.0006 0.0005 0.0003 0.0004 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12670.07086268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.90044616
PAW double counting = 13981.77196338 -13423.62188831
entropy T*S EENTRO = 0.00651793
eigenvalues EBANDS = -158239.29124343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157789.03009079 eV
energy without entropy = -157789.03660871 energy(sigma->0) = -157789.03226343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.3147607E+08 (-0.5248155E+07)
number of electron 140.1836402 magnetization -1.5384850
augmentation part -6.1426160 magnetization 8.7510089
Broyden mixing:
rms(total) = 0.10571E+03 rms(broyden)= 0.10570E+03
rms(prec ) = 0.10601E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0783
0.7234 0.4797 0.4192 0.4192 0.4022 0.2463 0.2463 0.1084 0.0389 0.0271
0.0132 0.0107 0.0107 0.0073 0.0073 0.0072 0.0046 0.0046 0.0039 0.0035
0.0030 0.0030 0.0023 0.0019 0.0019 0.0018 0.0018 0.0014 0.0014 0.0011
0.0010 0.0010 0.0009 0.0009 0.0006 0.0006 0.0006 0.0006 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.19799127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.52029619
PAW double counting = 14103.10389135 -13545.20253200
entropy T*S EENTRO = 0.00011092
eigenvalues EBANDS = -31634314.71429134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31633860.45524004 eV
energy without entropy =-31633860.45535097 energy(sigma->0) =-31633860.45527701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.8355886E+14 (-0.5407977E+14)
number of electron 136.7446947 magnetization -1.5771797
augmentation part -5.0897979 magnetization 74.4750382
Broyden mixing:
rms(total) = 0.23137E+03 rms(broyden)= 0.23137E+03
rms(prec ) = 0.23184E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0767
0.7223 0.4222 0.4222 0.4786 0.3986 0.2467 0.2467 0.1089 0.0434 0.0330
0.0129 0.0092 0.0092 0.0076 0.0076 0.0072 0.0050 0.0050 0.0037 0.0030
0.0030 0.0031 0.0026 0.0024 0.0019 0.0019 0.0017 0.0017 0.0011 0.0011
0.0010 0.0010 0.0011 0.0007 0.0007 0.0006 0.0006 0.0006 0.0006 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.77269822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.71449536
PAW double counting = 14117.25854865 -13575.35961621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8355890E+14 (-0.8735339E+04)
number of electron 143.5927355 magnetization -1.0235230
augmentation part -3.8690939 magnetization -10.2317166
Broyden mixing:
rms(total) = 0.53169E+02 rms(broyden)= 0.53163E+02
rms(prec ) = 0.53304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0752
0.7295 0.4189 0.4189 0.4627 0.3987 0.2475 0.2475 0.1088 0.0494 0.0374
0.0127 0.0120 0.0120 0.0107 0.0107 0.0068 0.0064 0.0064 0.0038 0.0034
0.0026 0.0026 0.0025 0.0025 0.0022 0.0022 0.0019 0.0015 0.0015 0.0015
0.0015 0.0011 0.0008 0.0008 0.0008 0.0008 0.0005 0.0008 0.0007 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12669.70756354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.56055321
PAW double counting = 14105.49967896 -13547.43671848
entropy T*S EENTRO = 0.00541895
eigenvalues EBANDS = -4513.99944089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4059.12330973 eV
energy without entropy = -4059.12872868 energy(sigma->0) = -4059.12511605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.2057741E+05 (-0.2155728E+05)
number of electron 138.8488810 magnetization -0.9561987
augmentation part -6.3496222 magnetization 2.6014907
Broyden mixing:
rms(total) = 0.54595E+02 rms(broyden)= 0.54594E+02
rms(prec ) = 0.54627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0742
0.7300 0.4200 0.4200 0.4672 0.3975 0.2453 0.2453 0.1091 0.0461 0.0357
0.0217 0.0217 0.0126 0.0119 0.0119 0.0081 0.0081 0.0085 0.0063 0.0044
0.0044 0.0031 0.0032 0.0032 0.0031 0.0019 0.0019 0.0014 0.0014 0.0014
0.0014 0.0008 0.0008 0.0008 0.0008 0.0008 0.0012 0.0012 0.0011 0.0008
0.0002 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.98808079
-Hartree energ DENC = -12643.35768763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.18030408
PAW double counting = 14966.86530393 -14408.44588383
entropy T*S EENTRO = -0.00814581
eigenvalues EBANDS = -25125.48684854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24636.53769746 eV
energy without entropy = -24636.52955166 energy(sigma->0) = -24636.53498219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 18 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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