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 2026.02.02 23:19:22
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.667 0.072 0.678- 9 0.89
2 0.728 0.856 0.103-
3 0.141 0.564 0.013-
4 0.503 0.822 0.468- 20 1.21 5 1.38
5 0.582 0.721 0.430- 4 1.38
6 0.026 0.610 0.499- 22 1.07
7 0.881 0.280 0.231- 14 1.02 19 1.12
8 0.783 0.316 0.369-
9 0.729 0.128 0.666- 1 0.89
10 0.252 0.961 0.514- 18 0.62
11 0.316 0.112 0.713-
12 0.724 0.328 0.428-
13 0.113 0.170 0.511-
14 0.932 0.353 0.187- 7 1.02
15 0.705 0.841 0.845-
16 0.681 0.096 0.281- 23 1.13
17 0.620 0.503 0.901-
18 0.258 0.006 0.472- 10 0.62
19 0.931 0.310 0.322- 7 1.12
20 0.409 0.844 0.527- 4 1.21
21 0.878 0.309 0.686-
22 0.056 0.711 0.486- 6 1.07
23 0.579 0.111 0.288- 16 1.13
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.666616880 0.071819580 0.677869070
0.727541410 0.856090090 0.103193320
0.141088870 0.563615600 0.012982250
0.503185160 0.821533140 0.467605210
0.582051710 0.721104610 0.430036770
0.026365260 0.610433540 0.499254310
0.880597380 0.279927580 0.230777570
0.783451490 0.315625670 0.368545760
0.728734420 0.127816470 0.665667380
0.251699330 0.960516250 0.513648870
0.316079630 0.112026980 0.712670120
0.724132930 0.328057880 0.427973620
0.112537760 0.169800060 0.510910780
0.931827310 0.352738660 0.187473830
0.704531590 0.841236560 0.844943780
0.680676790 0.096127350 0.280833760
0.620340320 0.503306720 0.900976220
0.257524610 0.006325490 0.472166040
0.931389810 0.310191460 0.322463240
0.409386090 0.844420080 0.527334940
0.877825000 0.309398820 0.686069570
0.055773220 0.711273600 0.485527740
0.578661970 0.111126890 0.288483790
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 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. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 15
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.66661688 0.07181958 0.67786907
0.72754141 0.85609009 0.10319332
0.14108887 0.56361560 0.01298225
0.50318516 0.82153314 0.46760521
0.58205171 0.72110461 0.43003677
0.02636526 0.61043354 0.49925431
0.88059738 0.27992758 0.23077757
0.78345149 0.31562567 0.36854576
0.72873442 0.12781647 0.66566738
0.25169933 0.96051625 0.51364887
0.31607963 0.11202698 0.71267012
0.72413293 0.32805788 0.42797362
0.11253776 0.16980006 0.51091078
0.93182731 0.35273866 0.18747383
0.70453159 0.84123656 0.84494378
0.68067679 0.09612735 0.28083376
0.62034032 0.50330672 0.90097622
0.25752461 0.00632549 0.47216604
0.93138981 0.31019146 0.32246324
0.40938609 0.84442008 0.52733494
0.87782500 0.30939882 0.68606957
0.05577322 0.71127360 0.48552774
0.57866197 0.11112689 0.28848379
position of ions in cartesian coordinates (Angst):
7.33278568 0.71819580 6.77869070
8.00295551 8.56090090 1.03193320
1.55197757 5.63615600 0.12982250
5.53503676 8.21533140 4.67605210
6.40256881 7.21104610 4.30036770
0.29001786 6.10433540 4.99254310
9.68657118 2.79927580 2.30777570
8.61796639 3.15625670 3.68545760
8.01607862 1.27816470 6.65667380
2.76869263 9.60516250 5.13648870
3.47687593 1.12026980 7.12670120
7.96546223 3.28057880 4.27973620
1.23791536 1.69800060 5.10910780
10.25010041 3.52738660 1.87473830
7.74984749 8.41236560 8.44943780
7.48744469 0.96127350 2.80833760
6.82374352 5.03306720 9.00976220
2.83277071 0.06325490 4.72166040
10.24528791 3.10191460 3.22463240
4.50324699 8.44420080 5.27334940
9.65607500 3.09398820 6.86069570
0.61350542 7.11273600 4.85527740
6.36528167 1.11126890 2.88483790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 133285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2258. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2242
Maximum index for augmentation-charges 1000 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2309685E+03 (-0.1295619E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1100.56873315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17804252
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00628608
eigenvalues EBANDS = -258.50137983
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.96850761 eV
energy without entropy = 230.96222153 energy(sigma->0) = 230.96641225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2480188E+03 (-0.2341481E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1100.56873315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17804252
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00116505
eigenvalues EBANDS = -506.51510683
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.05034041 eV
energy without entropy = -17.05150547 energy(sigma->0) = -17.05072877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.6538800E+02 (-0.6030519E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1100.56873315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17804252
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.04603880
eigenvalues EBANDS = -571.94798394
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.43834377 eV
energy without entropy = -82.48438258 energy(sigma->0) = -82.45369004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3237611E+01 (-0.3208802E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1100.56873315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17804252
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.05777603
eigenvalues EBANDS = -575.19733185
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.67595446 eV
energy without entropy = -85.73373049 energy(sigma->0) = -85.69521314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1042137E+00 (-0.1041500E+00)
number of electron 50.0000053 magnetization 0.7584107
augmentation part 1.2972999 magnetization 0.7744228
Broyden mixing:
rms(total) = 0.24119E+01 rms(broyden)= 0.24098E+01
rms(prec ) = 0.38711E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1100.56873315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17804252
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.05846581
eigenvalues EBANDS = -575.30223538
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.78016820 eV
energy without entropy = -85.83863402 energy(sigma->0) = -85.79965681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1158766E+02 (-0.9570405E+01)
number of electron 50.0000000 magnetization 0.6353565
augmentation part -0.0830895 magnetization 0.7619265
Broyden mixing:
rms(total) = 0.39836E+01 rms(broyden)= 0.39793E+01
rms(prec ) = 0.65873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1225.35242365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.19342959
PAW double counting = 1624.61736992 -1595.67551550
entropy T*S EENTRO = -0.12358431
eigenvalues EBANDS = -468.09143718
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.36782590 eV
energy without entropy = -97.24424160 energy(sigma->0) = -97.32663114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2503825E+02 (-0.1257458E+02)
number of electron 50.0000043 magnetization 0.5689051
augmentation part 0.7317201 magnetization 0.4694475
Broyden mixing:
rms(total) = 0.17263E+01 rms(broyden)= 0.17204E+01
rms(prec ) = 0.26655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
0.3929 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1175.82997961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34258212
PAW double counting = 1594.52547622 -1565.25505186
entropy T*S EENTRO = 0.02298059
eigenvalues EBANDS = -491.19992125
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.32957855 eV
energy without entropy = -72.35255915 energy(sigma->0) = -72.33723875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3947845E+01 (-0.9650867E+00)
number of electron 50.0000065 magnetization 0.5090751
augmentation part 0.9205071 magnetization 0.3095906
Broyden mixing:
rms(total) = 0.14696E+01 rms(broyden)= 0.14671E+01
rms(prec ) = 0.24730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3966
0.6324 0.2787 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1178.08137327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51200867
PAW double counting = 1643.25368941 -1613.96994717
entropy T*S EENTRO = -0.02360694
eigenvalues EBANDS = -485.13683948
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.38173355 eV
energy without entropy = -68.35812662 energy(sigma->0) = -68.37386457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8853838E+00 (-0.7131013E+00)
number of electron 50.0000023 magnetization 0.4135282
augmentation part 0.6441068 magnetization 0.4395165
Broyden mixing:
rms(total) = 0.15820E+01 rms(broyden)= 0.15782E+01
rms(prec ) = 0.24589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
0.7514 0.4402 0.3301 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1184.18374876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99462209
PAW double counting = 1694.37795004 -1665.08808480
entropy T*S EENTRO = -0.08689637
eigenvalues EBANDS = -478.57452718
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.49634975 eV
energy without entropy = -67.40945338 energy(sigma->0) = -67.46738430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1077929E+01 (-0.1483382E+01)
number of electron 50.0000026 magnetization 0.3290015
augmentation part 0.3947188 magnetization 0.8069512
Broyden mixing:
rms(total) = 0.15213E+01 rms(broyden)= 0.15207E+01
rms(prec ) = 0.25664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
0.6889 0.5391 0.3965 0.1749 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1195.63120855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.59578439
PAW double counting = 1768.06440842 -1738.81552138
entropy T*S EENTRO = -0.09940344
eigenvalues EBANDS = -466.59681503
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.41842035 eV
energy without entropy = -66.31901692 energy(sigma->0) = -66.38528587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1062246E+01 (-0.1340677E+01)
number of electron 50.0000035 magnetization 0.2121580
augmentation part 0.5655354 magnetization 0.1638988
Broyden mixing:
rms(total) = 0.95118E+00 rms(broyden)= 0.94979E+00
rms(prec ) = 0.15984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4540
0.9076 0.9076 0.2598 0.2598 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1195.07249404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.56059861
PAW double counting = 1788.68925935 -1759.45911849
entropy T*S EENTRO = -0.04640214
eigenvalues EBANDS = -466.09235264
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.35617413 eV
energy without entropy = -65.30977199 energy(sigma->0) = -65.34070675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2568857E+00 (-0.6394153E+00)
number of electron 49.9999996 magnetization 0.1729708
augmentation part 0.0830585 magnetization 1.7425845
Broyden mixing:
rms(total) = 0.20413E+01 rms(broyden)= 0.20385E+01
rms(prec ) = 0.32547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
0.9120 0.9120 0.2610 0.2610 0.1939 0.1939 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1198.24818241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.77468016
PAW double counting = 1846.27159885 -1816.95296025
entropy T*S EENTRO = -0.07427129
eigenvalues EBANDS = -462.93448878
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.09928847 eV
energy without entropy = -65.02501719 energy(sigma->0) = -65.07453138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6937604E+00 (-0.3791141E+00)
number of electron 50.0000030 magnetization 0.0314132
augmentation part 0.5548801 magnetization 1.5467063
Broyden mixing:
rms(total) = 0.91607E+00 rms(broyden)= 0.91199E+00
rms(prec ) = 0.12401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
0.9365 0.9365 0.3554 0.2013 0.1991 0.1991 0.1006 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1196.23290952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.75511754
PAW double counting = 1843.88018198 -1814.54952128
entropy T*S EENTRO = -0.03347967
eigenvalues EBANDS = -464.28925237
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.40552807 eV
energy without entropy = -64.37204840 energy(sigma->0) = -64.39436818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1224341E+01 (-0.3385056E+00)
number of electron 49.9999998 magnetization -0.0065843
augmentation part 0.1253203 magnetization 1.6907757
Broyden mixing:
rms(total) = 0.21256E+01 rms(broyden)= 0.21231E+01
rms(prec ) = 0.32434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3524
0.9344 0.9344 0.3807 0.2101 0.2101 0.1851 0.1171 0.0999 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1198.31102631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.86775073
PAW double counting = 1857.29645808 -1827.97063112
entropy T*S EENTRO = 0.01797168
eigenvalues EBANDS = -463.59472757
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.62986929 eV
energy without entropy = -65.64784097 energy(sigma->0) = -65.63585985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2117833E+00 (-0.3164839E-01)
number of electron 49.9999999 magnetization 0.0347315
augmentation part 0.1040314 magnetization 2.0302281
Broyden mixing:
rms(total) = 0.21619E+01 rms(broyden)= 0.21617E+01
rms(prec ) = 0.32725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3586
0.9726 0.9726 0.2514 0.3670 0.2054 0.1914 0.1914 0.1826 0.1826 0.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1198.91435434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.08919510
PAW double counting = 1861.29412989 -1831.96488471
entropy T*S EENTRO = 0.06052968
eigenvalues EBANDS = -463.47060340
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.84165256 eV
energy without entropy = -65.90218223 energy(sigma->0) = -65.86182912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2266626E+00 (-0.1503112E+00)
number of electron 50.0000001 magnetization 0.0167958
augmentation part 0.0774160 magnetization 1.9943398
Broyden mixing:
rms(total) = 0.22441E+01 rms(broyden)= 0.22435E+01
rms(prec ) = 0.34493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3325
0.9813 0.9813 0.2500 0.3680 0.2058 0.1980 0.1980 0.1785 0.1785 0.0730
0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.48511074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.06870113
PAW double counting = 1866.11025642 -1836.77700980
entropy T*S EENTRO = -0.00231898
eigenvalues EBANDS = -463.04716847
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.06831520 eV
energy without entropy = -66.06599623 energy(sigma->0) = -66.06754221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1039837E+00 (-0.3314493E-01)
number of electron 50.0000002 magnetization 0.0306992
augmentation part 0.0599990 magnetization 2.0539537
Broyden mixing:
rms(total) = 0.22105E+01 rms(broyden)= 0.22103E+01
rms(prec ) = 0.33617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3340
0.9698 0.9698 0.3093 0.3909 0.2366 0.2366 0.2075 0.1797 0.1797 0.1497
0.0892 0.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.53951865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.09434380
PAW double counting = 1866.51664382 -1837.18326421
entropy T*S EENTRO = 0.03031825
eigenvalues EBANDS = -463.15515709
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.17229886 eV
energy without entropy = -66.20261711 energy(sigma->0) = -66.18240494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1049052E+00 (-0.5415868E-02)
number of electron 50.0000002 magnetization 0.0273951
augmentation part 0.0445263 magnetization 1.9772535
Broyden mixing:
rms(total) = 0.22088E+01 rms(broyden)= 0.22088E+01
rms(prec ) = 0.33541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
0.9604 0.9604 0.3097 0.4076 0.2440 0.2440 0.2087 0.1770 0.1770 0.1064
0.0857 0.1277 0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.72536847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.10994670
PAW double counting = 1866.83367387 -1837.50240825
entropy T*S EENTRO = 0.01783639
eigenvalues EBANDS = -462.86540911
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.06739364 eV
energy without entropy = -66.08523003 energy(sigma->0) = -66.07333911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1138609E+00 (-0.1072529E-01)
number of electron 50.0000002 magnetization 0.0224960
augmentation part 0.0490922 magnetization 1.6379451
Broyden mixing:
rms(total) = 0.22057E+01 rms(broyden)= 0.22057E+01
rms(prec ) = 0.33685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
0.9818 0.9818 0.3829 0.3083 0.2627 0.2627 0.2068 0.1820 0.1820 0.1626
0.1626 0.1154 0.1154 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.65807013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.12574940
PAW double counting = 1866.86250546 -1837.52902063
entropy T*S EENTRO = -0.00252559
eigenvalues EBANDS = -463.04422827
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.18125453 eV
energy without entropy = -66.17872894 energy(sigma->0) = -66.18041267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.7228807E-02 (-0.3012427E-03)
number of electron 50.0000002 magnetization 0.1155158
augmentation part 0.0506923 magnetization 1.7787812
Broyden mixing:
rms(total) = 0.22091E+01 rms(broyden)= 0.22091E+01
rms(prec ) = 0.33738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
1.0255 0.9800 0.3191 0.3255 0.3255 0.3668 0.3105 0.3105 0.2028 0.2028
0.1758 0.1758 0.1375 0.1312 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.68035186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.12703587
PAW double counting = 1866.87850069 -1837.54500882
entropy T*S EENTRO = -0.00199929
eigenvalues EBANDS = -463.03099515
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.18848334 eV
energy without entropy = -66.18648405 energy(sigma->0) = -66.18781691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.7431064E-02 (-0.1203007E-01)
number of electron 50.0000002 magnetization 0.1265580
augmentation part 0.0506083 magnetization 1.4174313
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22163E+01
rms(prec ) = 0.34031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3420
1.0330 1.0330 0.3531 0.3478 0.3478 0.3205 0.3205 0.3418 0.2233 0.2297
0.2297 0.1724 0.1724 0.1389 0.1275 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.60053543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.10522662
PAW double counting = 1868.00131235 -1838.66421196
entropy T*S EENTRO = -0.01164317
eigenvalues EBANDS = -463.07553592
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.18105228 eV
energy without entropy = -66.16940911 energy(sigma->0) = -66.17717122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4022748E-01 (-0.1057841E-01)
number of electron 50.0000002 magnetization 0.1246436
augmentation part 0.0586790 magnetization 1.2907065
Broyden mixing:
rms(total) = 0.22126E+01 rms(broyden)= 0.22126E+01
rms(prec ) = 0.33935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3431
1.0323 1.0323 0.3888 0.3888 0.3052 0.3052 0.3147 0.3147 0.2950 0.2696
0.2696 0.1711 0.1711 0.2286 0.1385 0.1262 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.42787260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.08352959
PAW double counting = 1867.76271919 -1838.42334523
entropy T*S EENTRO = -0.01586618
eigenvalues EBANDS = -463.26477975
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.22127975 eV
energy without entropy = -66.20541357 energy(sigma->0) = -66.21599103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1266160E-01 (-0.2804100E-03)
number of electron 50.0000002 magnetization 0.0623516
augmentation part 0.0591999 magnetization 1.2281664
Broyden mixing:
rms(total) = 0.22125E+01 rms(broyden)= 0.22125E+01
rms(prec ) = 0.33935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
1.0328 1.0328 0.4034 0.4034 0.3335 0.3335 0.2508 0.3203 0.3203 0.2963
0.2633 0.2633 0.1712 0.1712 0.1388 0.1263 0.0811 0.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.42572237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.07656672
PAW double counting = 1867.75552816 -1838.41616667
entropy T*S EENTRO = -0.01566426
eigenvalues EBANDS = -463.27281817
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.23394136 eV
energy without entropy = -66.21827710 energy(sigma->0) = -66.22871994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2686735E-01 (-0.2204960E-01)
number of electron 50.0000002 magnetization 0.0853775
augmentation part 0.0635704 magnetization 0.7862019
Broyden mixing:
rms(total) = 0.22066E+01 rms(broyden)= 0.22065E+01
rms(prec ) = 0.33880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
1.0327 1.0327 0.4092 0.4092 0.3503 0.3503 0.2510 0.3188 0.3188 0.2950
0.2650 0.2650 0.1712 0.1712 0.1389 0.1262 0.0811 0.0876 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.66852868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.13643672
PAW double counting = 1868.80303063 -1839.47002740
entropy T*S EENTRO = -0.00092469
eigenvalues EBANDS = -463.07139581
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.20707401 eV
energy without entropy = -66.20614932 energy(sigma->0) = -66.20676578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.6258854E-01 (-0.4532604E-01)
number of electron 50.0000003 magnetization 0.0816466
augmentation part 0.0896671 magnetization -0.0547642
Broyden mixing:
rms(total) = 0.21777E+01 rms(broyden)= 0.21775E+01
rms(prec ) = 0.33313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
1.0377 1.0377 0.4906 0.4906 0.3914 0.3914 0.3877 0.2540 0.3448 0.3448
0.3428 0.2442 0.2442 0.2542 0.2542 0.1704 0.1704 0.1390 0.1257 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.47062209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.14160407
PAW double counting = 1868.21534075 -1838.88321863
entropy T*S EENTRO = 0.03713234
eigenvalues EBANDS = -463.37423424
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.26966255 eV
energy without entropy = -66.30679490 energy(sigma->0) = -66.28204000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1876139E-01 (-0.1092001E-02)
number of electron 50.0000003 magnetization 0.0542493
augmentation part 0.0895220 magnetization -0.0680875
Broyden mixing:
rms(total) = 0.21793E+01 rms(broyden)= 0.21793E+01
rms(prec ) = 0.33358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
1.0391 1.0391 0.5079 0.5079 0.3892 0.3892 0.3192 0.2603 0.3652 0.3652
0.3526 0.2455 0.2455 0.2527 0.2527 0.1704 0.1704 0.1257 0.0811 0.1390
0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.46855502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.12646300
PAW double counting = 1868.14701513 -1838.81515917
entropy T*S EENTRO = 0.03641289
eigenvalues EBANDS = -463.37893600
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.28842394 eV
energy without entropy = -66.32483683 energy(sigma->0) = -66.30056157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.6692684E-01 (-0.1738065E-01)
number of electron 50.0000001 magnetization 0.0542634
augmentation part 0.0899352 magnetization -0.2590437
Broyden mixing:
rms(total) = 0.21819E+01 rms(broyden)= 0.21818E+01
rms(prec ) = 0.33509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
1.0395 1.0395 0.5110 0.5110 0.3875 0.3875 0.2966 0.2691 0.3648 0.3648
0.3522 0.2460 0.2460 0.2529 0.2529 0.1704 0.1704 0.1257 0.0811 0.1390
0.1586 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.48987433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.16978814
PAW double counting = 1868.48651386 -1839.15622855
entropy T*S EENTRO = 0.04136038
eigenvalues EBANDS = -463.33739184
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.22149711 eV
energy without entropy = -66.26285748 energy(sigma->0) = -66.23528390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.7818489E-02 (-0.9468316E-03)
number of electron 50.0000000 magnetization 0.1824754
augmentation part 0.0897152 magnetization -0.0327376
Broyden mixing:
rms(total) = 0.21798E+01 rms(broyden)= 0.21798E+01
rms(prec ) = 0.33542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3667
1.0476 1.0476 0.5245 0.5245 0.4246 0.4246 0.3602 0.3602 0.2514 0.3403
0.3403 0.3722 0.3722 0.3507 0.2465 0.2465 0.2723 0.2423 0.1705 0.1705
0.1390 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.49620752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.15450592
PAW double counting = 1868.73848386 -1839.40763576
entropy T*S EENTRO = 0.04016052
eigenvalues EBANDS = -463.32295784
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.22931559 eV
energy without entropy = -66.26947612 energy(sigma->0) = -66.24270243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2927918E+00 (-0.2304815E-01)
number of electron 50.0000003 magnetization 0.1060986
augmentation part 0.1079270 magnetization -0.5442440
Broyden mixing:
rms(total) = 0.21407E+01 rms(broyden)= 0.21406E+01
rms(prec ) = 0.32629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
1.0522 1.0522 0.5254 0.5254 0.4668 0.4310 0.4310 0.3819 0.3819 0.3184
0.2514 0.3894 0.3894 0.1390 0.3623 0.2482 0.2482 0.1705 0.1705 0.2506
0.2506 0.2213 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.31256509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.18724872
PAW double counting = 1869.29157621 -1839.95105985
entropy T*S EENTRO = 0.03536829
eigenvalues EBANDS = -463.83701093
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.52210742 eV
energy without entropy = -66.55747572 energy(sigma->0) = -66.53389685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2664172E-02 (-0.1467146E-01)
number of electron 50.0000004 magnetization 0.0643995
augmentation part 0.1131691 magnetization -0.5829715
Broyden mixing:
rms(total) = 0.20847E+01 rms(broyden)= 0.20845E+01
rms(prec ) = 0.31525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
1.0556 1.0556 0.5953 0.5549 0.5549 0.5002 0.5002 0.4476 0.4476 0.4376
0.4376 0.3057 0.2514 0.3223 0.3223 0.3098 0.3098 0.2488 0.2488 0.2374
0.1705 0.1705 0.1390 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1198.91166656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.16421115
PAW double counting = 1868.30151735 -1838.95750416
entropy T*S EENTRO = 0.03572305
eigenvalues EBANDS = -464.22138766
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.52477160 eV
energy without entropy = -66.56049465 energy(sigma->0) = -66.53667928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3959323E+00 (-0.7329429E-01)
number of electron 50.0000003 magnetization 0.1943787
augmentation part 0.1111458 magnetization -0.1349120
Broyden mixing:
rms(total) = 0.20316E+01 rms(broyden)= 0.20312E+01
rms(prec ) = 0.31096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3788
1.0556 1.0556 0.5943 0.5557 0.5557 0.4997 0.4997 0.4474 0.4474 0.4389
0.4389 0.3057 0.2514 0.3236 0.3236 0.3097 0.3097 0.2489 0.2489 0.2373
0.1705 0.1705 0.1390 0.1256 0.0811 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1198.75571356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.25344707
PAW double counting = 1871.46221192 -1842.09880378
entropy T*S EENTRO = -0.00524715
eigenvalues EBANDS = -464.84093360
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.92070388 eV
energy without entropy = -66.91545673 energy(sigma->0) = -66.91895483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1653075E+00 (-0.1026395E-01)
number of electron 50.0000003 magnetization 0.1555818
augmentation part 0.1348402 magnetization -0.7070223
Broyden mixing:
rms(total) = 0.20068E+01 rms(broyden)= 0.20067E+01
rms(prec ) = 0.30573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
1.0545 1.0545 0.6271 0.5892 0.5892 0.6205 0.6205 0.4568 0.4568 0.4986
0.4986 0.4663 0.4663 0.3054 0.2514 0.3981 0.3981 0.2489 0.2489 0.2823
0.2823 0.2363 0.1705 0.1705 0.1390 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1199.02899564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.31232126
PAW double counting = 1873.31971608 -1843.95365105
entropy T*S EENTRO = -0.00879718
eigenvalues EBANDS = -464.79094008
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.08601140 eV
energy without entropy = -67.07721421 energy(sigma->0) = -67.08307900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.6655438E-01 (-0.6544210E-01)
number of electron 50.0000003 magnetization 0.2987016
augmentation part 0.1067636 magnetization -0.4310774
Broyden mixing:
rms(total) = 0.20767E+01 rms(broyden)= 0.20766E+01
rms(prec ) = 0.31613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4393
1.0516 1.0516 0.7038 0.7038 0.6727 0.7150 0.7150 0.4578 0.4578 0.5350
0.5350 0.5039 0.5039 0.3052 0.2514 0.1390 0.3981 0.3981 0.3582 0.2488
0.2488 0.2803 0.2803 0.2361 0.1705 0.1705 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1200.70925463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.58151628
PAW double counting = 1875.88398001 -1846.54623709
entropy T*S EENTRO = -0.00302143
eigenvalues EBANDS = -463.42388414
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.15256578 eV
energy without entropy = -67.14954435 energy(sigma->0) = -67.15155864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2660756E+00 (-0.2360895E+00)
number of electron 50.0000004 magnetization 0.3122255
augmentation part 0.1094614 magnetization -0.8625338
Broyden mixing:
rms(total) = 0.20240E+01 rms(broyden)= 0.20238E+01
rms(prec ) = 0.30903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
1.0566 1.0566 0.7821 0.7821 0.7009 0.7809 0.7809 0.4573 0.4573 0.5527
0.5527 0.3051 0.2514 0.5014 0.5014 0.1390 0.4064 0.4064 0.4075 0.4075
0.2489 0.2489 0.2808 0.2808 0.2362 0.1705 0.1705 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1202.40529220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.27209966
PAW double counting = 1886.98713775 -1857.64712856
entropy T*S EENTRO = 0.00964325
eigenvalues EBANDS = -462.16728533
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.88649019 eV
energy without entropy = -66.89613344 energy(sigma->0) = -66.88970461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2875061E+00 (-0.5679386E-01)
number of electron 50.0000005 magnetization 0.2571422
augmentation part 0.1364400 magnetization -1.0511558
Broyden mixing:
rms(total) = 0.19198E+01 rms(broyden)= 0.19197E+01
rms(prec ) = 0.29237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
1.0658 1.0658 0.8643 0.8643 0.8570 0.8570 0.7212 0.5726 0.5726 0.4571
0.4571 0.5060 0.5060 0.3051 0.2514 0.4900 0.4900 0.1390 0.4128 0.4128
0.4014 0.2489 0.2489 0.2806 0.2806 0.2362 0.1705 0.1705 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1201.70242683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.53588012
PAW double counting = 1884.75805461 -1855.40567934
entropy T*S EENTRO = 0.01214690
eigenvalues EBANDS = -462.86129475
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.59898406 eV
energy without entropy = -66.61113096 energy(sigma->0) = -66.60303303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2369218E+00 (-0.3079474E-01)
number of electron 50.0000007 magnetization 0.3978395
augmentation part 0.1572351 magnetization -1.0095626
Broyden mixing:
rms(total) = 0.18298E+01 rms(broyden)= 0.18296E+01
rms(prec ) = 0.28063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
0.9184 0.9184 0.9327 0.9327 1.0755 1.0755 0.7289 0.4570 0.4570 0.5916
0.5916 0.5365 0.5365 0.3051 0.2514 0.5194 0.5194 0.1390 0.4278 0.4278
0.4066 0.4066 0.2489 0.2489 0.2806 0.2806 0.2362 0.1705 0.1705 0.1256
0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1203.10314183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.86068734
PAW double counting = 1893.75454708 -1864.39389698
entropy T*S EENTRO = 0.02013703
eigenvalues EBANDS = -462.03857372
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.83590585 eV
energy without entropy = -66.85604288 energy(sigma->0) = -66.84261819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.9058373E-01 (-0.5934483E-01)
number of electron 50.0000008 magnetization 0.9838403
augmentation part 0.1969789 magnetization -0.3327841
Broyden mixing:
rms(total) = 0.17347E+01 rms(broyden)= 0.17345E+01
rms(prec ) = 0.26810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
1.3654 1.3654 1.0549 1.0549 0.8585 0.8585 0.7364 0.8040 0.8040 0.5871
0.5871 0.4569 0.4569 0.5860 0.5860 0.4914 0.4914 0.3051 0.2514 0.4360
0.4360 0.1390 0.4036 0.2489 0.2489 0.2806 0.2806 0.2362 0.1705 0.1705
0.0811 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1202.67837968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.08403683
PAW double counting = 1890.63587157 -1861.26965583
entropy T*S EENTRO = 0.02247588
eigenvalues EBANDS = -462.78517357
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.92648957 eV
energy without entropy = -66.94896545 energy(sigma->0) = -66.93398153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.3787501E+01 (-0.1380444E+01)
number of electron 50.0000010 magnetization 1.2077076
augmentation part 0.2437421 magnetization 0.1216864
Broyden mixing:
rms(total) = 0.15623E+01 rms(broyden)= 0.15620E+01
rms(prec ) = 0.24644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5545
1.3866 1.3866 0.8478 0.8478 0.7382 1.1364 1.1364 0.9885 0.9885 0.4569
0.4569 0.5857 0.5857 0.6751 0.6751 0.3051 0.2514 0.5292 0.5292 0.1390
0.4720 0.4720 0.4323 0.4323 0.2489 0.2489 0.2806 0.2806 0.2362 0.1705
0.1705 0.0811 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1204.80750789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.39822246
PAW double counting = 1902.42045453 -1873.04722596
entropy T*S EENTRO = -0.00484847
eigenvalues EBANDS = -460.16241844
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.13898854 eV
energy without entropy = -63.13414007 energy(sigma->0) = -63.13737238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2697206E+02 (-0.4343290E+01)
number of electron 50.0000029 magnetization 1.2317815
augmentation part 0.3668141 magnetization -0.7718667
Broyden mixing:
rms(total) = 0.13762E+01 rms(broyden)= 0.13731E+01
rms(prec ) = 0.18036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
1.3123 1.3123 1.1600 1.1600 0.8475 0.8475 0.7386 0.9772 0.9772 0.4569
0.4569 0.5855 0.5855 0.6678 0.6678 0.3051 0.2514 0.5268 0.5268 0.1390
0.4331 0.4331 0.4188 0.4058 0.4058 0.2489 0.2489 0.2806 0.2806 0.2362
0.1705 0.1705 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.26766963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.87587910
PAW double counting = 1941.70624850 -1912.16529975
entropy T*S EENTRO = -0.01273542
eigenvalues EBANDS = -447.36768764
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.16692962 eV
energy without entropy = -36.15419420 energy(sigma->0) = -36.16268448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2591397E+01 (-0.4557475E+00)
number of electron 50.0000031 magnetization 1.1546984
augmentation part 0.3775063 magnetization -0.4846911
Broyden mixing:
rms(total) = 0.13628E+01 rms(broyden)= 0.13625E+01
rms(prec ) = 0.17884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
1.2410 1.2410 1.1259 1.1259 0.8478 0.8478 0.7390 0.9690 0.9690 0.4569
0.4569 0.5860 0.5860 0.6556 0.6556 0.5189 0.5189 0.3051 0.2514 0.5328
0.5328 0.1390 0.4626 0.4626 0.4294 0.4294 0.2489 0.2489 0.2806 0.2806
0.2362 0.1705 0.1705 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.54848745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.08150995
PAW double counting = 1939.23880480 -1909.66848794
entropy T*S EENTRO = 0.04805331
eigenvalues EBANDS = -446.79126039
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.57553249 eV
energy without entropy = -33.62358579 energy(sigma->0) = -33.59155025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3355393E+01 (-0.9768028E-01)
number of electron 50.0000032 magnetization 1.1228690
augmentation part 0.3725446 magnetization -0.4457417
Broyden mixing:
rms(total) = 0.13730E+01 rms(broyden)= 0.13730E+01
rms(prec ) = 0.18122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5355
1.2226 1.2226 0.8480 0.8480 0.7394 1.1329 1.1329 0.9563 0.9563 0.4569
0.4569 0.6000 0.6000 0.5811 0.5811 0.6633 0.6633 0.3051 0.2514 0.5299
0.5299 0.1390 0.4649 0.4649 0.4273 0.4273 0.2489 0.2489 0.2806 0.2806
0.1705 0.1705 0.0811 0.1256 0.2362 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.14590870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.34381146
PAW double counting = 1940.11331723 -1910.50320364
entropy T*S EENTRO = 0.04814717
eigenvalues EBANDS = -445.14063872
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.22013998 eV
energy without entropy = -30.26828715 energy(sigma->0) = -30.23618904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5479226E+00 (-0.1953961E-01)
number of electron 50.0000032 magnetization 1.1210120
augmentation part 0.3729503 magnetization -0.4495061
Broyden mixing:
rms(total) = 0.13719E+01 rms(broyden)= 0.13719E+01
rms(prec ) = 0.18125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5254
1.2224 1.2224 1.1333 1.1333 0.8479 0.8479 0.7395 0.9574 0.9574 0.4569
0.4569 0.5936 0.5936 0.5824 0.5824 0.6628 0.6628 0.3051 0.2514 0.5302
0.5302 0.1390 0.4648 0.4648 0.4280 0.4280 0.2489 0.2489 0.2806 0.2806
0.2362 0.1705 0.1705 0.0811 0.1256 0.2021 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.09722465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.50471217
PAW double counting = 1938.22562783 -1908.61979970
entropy T*S EENTRO = 0.05367246
eigenvalues EBANDS = -444.80354074
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.67221740 eV
energy without entropy = -29.72588987 energy(sigma->0) = -29.69010822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.4277678E+00 (-0.4704141E-02)
number of electron 50.0000032 magnetization 1.1011361
augmentation part 0.3737634 magnetization -0.4706488
Broyden mixing:
rms(total) = 0.13754E+01 rms(broyden)= 0.13754E+01
rms(prec ) = 0.18153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.2284 1.2284 1.1344 1.1344 0.8468 0.8468 0.9715 0.9715 0.7400 0.6319
0.6319 0.4569 0.4569 0.5853 0.5853 0.6559 0.6559 0.3051 0.2514 0.5149
0.5149 0.5297 0.5297 0.1390 0.4643 0.4643 0.4123 0.4123 0.3943 0.2489
0.2489 0.2806 0.2806 0.1705 0.1705 0.2362 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.09711861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.78136899
PAW double counting = 1937.66134992 -1908.05566831
entropy T*S EENTRO = 0.05476384
eigenvalues EBANDS = -444.65348063
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.24444957 eV
energy without entropy = -29.29921341 energy(sigma->0) = -29.26270419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2329470E+01 (-0.3060426E-01)
number of electron 50.0000032 magnetization 1.0725707
augmentation part 0.3750322 magnetization -0.4954515
Broyden mixing:
rms(total) = 0.14033E+01 rms(broyden)= 0.14033E+01
rms(prec ) = 0.18371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5487
1.2378 1.2378 1.1300 1.1300 0.9795 0.9795 0.7404 0.8446 0.8446 0.8002
0.8002 0.4569 0.4569 0.5870 0.5870 0.6558 0.6558 0.6051 0.6051 0.3051
0.2514 0.5284 0.5284 0.1390 0.4652 0.4652 0.4239 0.4239 0.0811 0.1705
0.1705 0.1256 0.2489 0.2489 0.2362 0.2806 0.2806 0.3466 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.05178451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.52937366
PAW double counting = 1936.50021429 -1906.89142531
entropy T*S EENTRO = 0.05698164
eigenvalues EBANDS = -444.12267451
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.91497949 eV
energy without entropy = -26.97196113 energy(sigma->0) = -26.93397337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1302873E+01 (-0.1203302E-01)
number of electron 50.0000032 magnetization 1.0346370
augmentation part 0.3760106 magnetization -0.5389160
Broyden mixing:
rms(total) = 0.14176E+01 rms(broyden)= 0.14176E+01
rms(prec ) = 0.18486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5450
1.2309 1.2309 1.1270 1.1270 0.7406 0.8359 0.8359 0.8318 0.8318 0.9752
0.9752 0.4569 0.4569 0.5883 0.5883 0.6659 0.6659 0.6063 0.6063 0.3051
0.2514 0.5308 0.5308 0.1390 0.4648 0.4648 0.4088 0.4088 0.4035 0.1705
0.1705 0.2489 0.2489 0.2806 0.2806 0.2362 0.0811 0.1256 0.3358 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.98262672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.52815490
PAW double counting = 1935.63501223 -1906.02264843
entropy T*S EENTRO = 0.05585407
eigenvalues EBANDS = -443.89018792
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.61210664 eV
energy without entropy = -25.66796071 energy(sigma->0) = -25.63072466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.9798863E+00 (-0.6433859E-02)
number of electron 50.0000032 magnetization 1.0934304
augmentation part 0.3764053 magnetization -0.4996365
Broyden mixing:
rms(total) = 0.14270E+01 rms(broyden)= 0.14270E+01
rms(prec ) = 0.18550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
1.2248 1.2248 1.1281 1.1281 0.9731 0.9731 0.7407 0.8439 0.8439 0.8393
0.8393 0.4569 0.4569 0.6673 0.6673 0.5910 0.5910 0.5689 0.5689 0.3051
0.2514 0.5304 0.5304 0.1390 0.4468 0.4468 0.4646 0.4646 0.4189 0.4189
0.0811 0.1705 0.1705 0.1256 0.2489 0.2489 0.2362 0.2806 0.2806 0.3572
0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.90237393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.22759505
PAW double counting = 1935.85317928 -1906.23473756
entropy T*S EENTRO = 0.05416667
eigenvalues EBANDS = -443.69438505
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.63222031 eV
energy without entropy = -24.68638698 energy(sigma->0) = -24.65027587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2888789E-01 (-0.1085987E-01)
number of electron 50.0000032 magnetization 1.3195943
augmentation part 0.3759385 magnetization -0.2533055
Broyden mixing:
rms(total) = 0.14267E+01 rms(broyden)= 0.14267E+01
rms(prec ) = 0.18589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
1.2975 1.2975 1.0353 1.0601 1.0601 0.8531 0.8531 1.1299 1.1299 0.9987
0.9987 0.7419 0.7954 0.7954 0.4569 0.4569 0.5867 0.5867 0.6895 0.6895
0.3051 0.2514 0.5688 0.5688 0.1390 0.5125 0.5125 0.4527 0.4527 0.4485
0.4485 0.4477 0.4477 0.2489 0.2489 0.2806 0.2806 0.1705 0.1705 0.2362
0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.09049516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.19204331
PAW double counting = 1934.99000414 -1905.37447250
entropy T*S EENTRO = 0.05494699
eigenvalues EBANDS = -443.49747021
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.66110820 eV
energy without entropy = -24.71605519 energy(sigma->0) = -24.67942386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3156094E+01 (-0.2583304E+00)
number of electron 50.0000032 magnetization 1.5055064
augmentation part 0.3831677 magnetization -0.4495423
Broyden mixing:
rms(total) = 0.14712E+01 rms(broyden)= 0.14712E+01
rms(prec ) = 0.18914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
1.2026 1.3095 1.3095 1.1074 1.1074 1.1711 1.1711 1.0026 1.0026 0.8527
0.8527 0.7417 0.8006 0.8006 0.4569 0.4569 0.5867 0.5867 0.6698 0.6698
0.3051 0.2514 0.5823 0.5823 0.1390 0.5185 0.5185 0.4455 0.4455 0.4373
0.4373 0.4292 0.4088 0.4088 0.1705 0.1705 0.2489 0.2489 0.2806 0.2806
0.2362 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.08930011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.35860436
PAW double counting = 1934.48512320 -1904.86621547
entropy T*S EENTRO = 0.01872887
eigenvalues EBANDS = -441.47628989
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.50501380 eV
energy without entropy = -21.52374268 energy(sigma->0) = -21.51125676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1593427E+01 (-0.1727370E+00)
number of electron 50.0000032 magnetization 1.6303772
augmentation part 0.3889009 magnetization -0.6342757
Broyden mixing:
rms(total) = 0.14917E+01 rms(broyden)= 0.14917E+01
rms(prec ) = 0.19080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
1.2693 1.3011 1.3011 1.1575 1.1575 1.1717 1.1717 0.8525 0.8525 1.0043
1.0043 0.7416 0.7513 0.7513 0.4569 0.4569 0.5867 0.5867 0.6555 0.6555
0.3051 0.2514 0.5294 0.5294 0.1390 0.5460 0.5460 0.4967 0.4967 0.4513
0.4513 0.4532 0.4532 0.4497 0.4497 0.2489 0.2489 0.1705 0.1705 0.2806
0.2806 0.2362 0.1256 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.03752247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.37325843
PAW double counting = 1934.93478725 -1905.30525361
entropy T*S EENTRO = -0.01434937
eigenvalues EBANDS = -439.92684274
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.91158728 eV
energy without entropy = -19.89723791 energy(sigma->0) = -19.90680416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2868853E+01 (-0.5531959E-01)
number of electron 50.0000032 magnetization 1.3465734
augmentation part 0.3908894 magnetization -1.0676002
Broyden mixing:
rms(total) = 0.15349E+01 rms(broyden)= 0.15349E+01
rms(prec ) = 0.19456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
1.2541 1.1866 1.1866 1.1077 1.1077 1.0727 1.0727 0.7962 0.7962 0.7001
0.8021 0.8021 0.6381 0.6381 0.4473 0.4473 0.7611 0.7611 0.3042 0.2488
0.4925 0.4925 0.1390 0.5942 0.5942 0.0431 0.0678 0.5049 0.5049 0.4992
0.4992 0.4444 0.4444 0.1479 0.2390 0.2390 0.3093 0.3093 0.3355 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.68655001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.42978136
PAW double counting = 1933.44688277 -1903.80362901
entropy T*S EENTRO = -0.01649143
eigenvalues EBANDS = -438.47706319
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.04273429 eV
energy without entropy = -17.02624286 energy(sigma->0) = -17.03723715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2067428E+01 (-0.2161315E+00)
number of electron 50.0000032 magnetization 1.4139853
augmentation part 0.3780692 magnetization -0.3248794
Broyden mixing:
rms(total) = 0.14588E+01 rms(broyden)= 0.14587E+01
rms(prec ) = 0.18790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
1.3139 1.3139 1.0660 1.0660 1.1869 1.1869 1.0766 1.0766 0.7187 0.7187
0.5148 0.5148 0.5751 0.5751 0.8026 0.8026 0.7629 0.7629 0.3031 0.2517
0.1380 0.4740 0.4740 0.6131 0.6131 0.0346 0.0789 0.4781 0.4781 0.4885
0.4885 0.4902 0.4902 0.1627 0.2003 0.2003 0.4187 0.3011 0.3011 0.3332
0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.03005534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.08846256
PAW double counting = 1939.54732242 -1909.81388942
entropy T*S EENTRO = 0.02558377
eigenvalues EBANDS = -438.85706520
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.97530598 eV
energy without entropy = -15.00088975 energy(sigma->0) = -14.98383391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2144068E+01 (-0.6424165E-01)
number of electron 50.0000032 magnetization 1.4958201
augmentation part 0.3836297 magnetization -0.3265022
Broyden mixing:
rms(total) = 0.14666E+01 rms(broyden)= 0.14666E+01
rms(prec ) = 0.18775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.4212 1.4212 1.1399 1.1399 1.2090 1.2090 1.0692 1.0692 0.8027 0.8027
0.5171 0.5171 0.8009 0.8009 0.4999 0.4999 0.7669 0.7669 0.3029 0.2520
0.4784 0.4784 0.1379 0.6042 0.6042 0.4668 0.4668 0.0366 0.0778 0.5095
0.5095 0.1518 0.2248 0.2248 0.4972 0.4972 0.3828 0.3828 0.4199 0.3130
0.3130 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.15836753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.48417474
PAW double counting = 1938.56936141 -1908.82696250
entropy T*S EENTRO = 0.01497938
eigenvalues EBANDS = -437.97875888
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.83123815 eV
energy without entropy = -12.84621753 energy(sigma->0) = -12.83623128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1955689E+01 (-0.2483841E+00)
number of electron 50.0000032 magnetization 1.4236896
augmentation part 0.3924907 magnetization -0.7248131
Broyden mixing:
rms(total) = 0.14518E+01 rms(broyden)= 0.14518E+01
rms(prec ) = 0.18545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
1.4745 1.4745 1.1816 1.1816 1.2394 1.2394 1.0651 1.0651 0.8690 0.8690
0.5172 0.5172 0.8044 0.8044 0.4720 0.4720 0.8020 0.8020 0.3024 0.2521
0.5596 0.5596 0.1378 0.4649 0.4649 0.5966 0.5966 0.0351 0.0770 0.5043
0.5043 0.1534 0.2103 0.2103 0.4989 0.4989 0.5119 0.3165 0.3165 0.3666
0.4228 0.4086 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.54116624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.85093526
PAW double counting = 1932.87773151 -1903.16101955
entropy T*S EENTRO = 0.01189691
eigenvalues EBANDS = -438.88964053
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.78692741 eV
energy without entropy = -14.79882432 energy(sigma->0) = -14.79089304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2694425E+01 (-0.2693609E+00)
number of electron 50.0000032 magnetization 1.4181496
augmentation part 0.3947051 magnetization -0.3132677
Broyden mixing:
rms(total) = 0.14021E+01 rms(broyden)= 0.14021E+01
rms(prec ) = 0.17942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
1.4789 1.4789 1.1928 1.1928 1.2625 1.2625 1.0525 1.0525 0.8978 0.8978
0.5201 0.5201 0.8058 0.8058 0.8112 0.8112 0.4727 0.4727 0.5959 0.5959
0.3028 0.2519 0.1378 0.4663 0.4663 0.5888 0.5888 0.0322 0.4882 0.4882
0.4967 0.4967 0.4935 0.4935 0.0827 0.1558 0.2107 0.2107 0.4340 0.2542
0.3126 0.3126 0.3751 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.73397662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.25171108
PAW double counting = 1926.91915490 -1897.21704207
entropy T*S EENTRO = 0.05072585
eigenvalues EBANDS = -440.81626055
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.48135217 eV
energy without entropy = -17.53207802 energy(sigma->0) = -17.49826078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2528343E+01 (-0.1243893E+00)
number of electron 50.0000028 magnetization 2.0087381
augmentation part 0.4304711 magnetization 0.7415353
Broyden mixing:
rms(total) = 0.13742E+01 rms(broyden)= 0.13738E+01
rms(prec ) = 0.17742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
1.0904 1.0904 1.1645 1.1645 0.9938 0.9938 0.9292 0.9292 0.5152 0.5152
0.7539 0.7539 0.7616 0.7616 0.3134 0.2579 0.4380 0.4380 0.1363 0.2389
0.2389 0.5378 0.5378 0.5555 0.5555 0.0223 0.0925 0.5753 0.5753 0.5766
0.5766 0.4619 0.4619 0.3037 0.3037 0.2265 0.2943 0.2943 0.4165 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1210.90942848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.06123963
PAW double counting = 1921.03351424 -1891.34734118
entropy T*S EENTRO = 0.01563279
eigenvalues EBANDS = -441.92764701
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.00969479 eV
energy without entropy = -20.02532758 energy(sigma->0) = -20.01490572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4980823E+02 (-0.3012741E+01)
number of electron 50.0000024 magnetization 2.0200300
augmentation part 0.4545742 magnetization 2.2034829
Broyden mixing:
rms(total) = 0.25168E+01 rms(broyden)= 0.25164E+01
rms(prec ) = 0.27743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
1.0629 1.0629 1.1244 1.1244 1.0113 1.0113 0.9169 0.9169 0.5145 0.5145
0.8262 0.8262 0.2857 0.2857 0.3061 0.3061 0.6882 0.6882 0.4340 0.4340
0.1227 0.1100 0.6979 0.5297 0.5297 0.5543 0.5543 0.5672 0.5672 0.5092
0.5092 0.0786 0.5419 0.1856 0.1856 0.3249 0.3249 0.2467 0.3478 0.4249
0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1210.49545458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.02290121
PAW double counting = 1894.55883654 -1864.43434416
entropy T*S EENTRO = 0.03850531
eigenvalues EBANDS = -433.95624562
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.79853393 eV
energy without entropy = 29.76002862 energy(sigma->0) = 29.78569883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4143327E+01 (-0.2059084E+00)
number of electron 50.0000023 magnetization 2.0905220
augmentation part 0.4724504 magnetization 2.1497173
Broyden mixing:
rms(total) = 0.25265E+01 rms(broyden)= 0.25264E+01
rms(prec ) = 0.27683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
1.0479 1.0479 1.1183 1.1183 0.9979 0.9979 0.9174 0.9174 0.5300 0.5300
0.8227 0.8227 0.7057 0.7057 0.2871 0.2871 0.3285 0.3285 0.4242 0.4242
0.1226 0.1226 0.5541 0.5541 0.7004 0.5531 0.5531 0.5747 0.5747 0.4985
0.4985 0.1895 0.1895 0.0786 0.5136 0.4965 0.3271 0.3271 0.4063 0.3129
0.2251 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1210.07829467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.62547518
PAW double counting = 1891.85016117 -1861.64170428
entropy T*S EENTRO = 0.02294005
eigenvalues EBANDS = -433.90105158
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.94186111 eV
energy without entropy = 33.91892105 energy(sigma->0) = 33.93421442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1936337E+01 (-0.6363958E-01)
number of electron 50.0000023 magnetization 2.2004112
augmentation part 0.4877940 magnetization 2.0274412
Broyden mixing:
rms(total) = 0.25063E+01 rms(broyden)= 0.25063E+01
rms(prec ) = 0.27384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.0669 1.0669 1.1104 1.1104 0.9967 0.9967 0.9281 0.9281 0.5228 0.5228
0.8128 0.8128 0.3402 0.2403 0.3064 0.3064 0.1664 0.1362 0.6577 0.6577
0.3522 0.3522 0.4428 0.4428 0.5337 0.5337 0.6979 0.0789 0.1938 0.1938
0.5589 0.5589 0.5760 0.5760 0.5048 0.5048 0.5199 0.3302 0.3302 0.4796
0.4050 0.2633 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1210.13178554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.37904425
PAW double counting = 1889.64923228 -1859.39620780
entropy T*S EENTRO = -0.00286894
eigenvalues EBANDS = -433.68355142
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.87819807 eV
energy without entropy = 35.88106701 energy(sigma->0) = 35.87915438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3211293E+01 (-0.4837601E-01)
number of electron 50.0000023 magnetization 2.1993288
augmentation part 0.4969572 magnetization 1.9706737
Broyden mixing:
rms(total) = 0.24265E+01 rms(broyden)= 0.24265E+01
rms(prec ) = 0.26561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
1.0736 1.0736 1.1155 1.1155 0.9723 0.9723 0.9392 0.9392 0.5208 0.5208
0.8167 0.8167 0.4147 0.6761 0.6761 0.4679 0.4679 0.3412 0.3412 0.1925
0.1925 0.2672 0.2672 0.1208 0.5580 0.5580 0.7097 0.5720 0.5720 0.5744
0.5744 0.4869 0.4869 0.0798 0.1966 0.1966 0.3102 0.3102 0.5234 0.3998
0.3998 0.4582 0.2834 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1210.23641955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.71700547
PAW double counting = 1891.57613326 -1861.30968771
entropy T*S EENTRO = -0.02083944
eigenvalues EBANDS = -434.12362217
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.66690508 eV
energy without entropy = 32.68774452 energy(sigma->0) = 32.67385156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4539785E+01 (-0.2890999E-01)
number of electron 50.0000024 magnetization 3.1889067
augmentation part 0.4852959 magnetization 3.2921906
Broyden mixing:
rms(total) = 0.23454E+01 rms(broyden)= 0.23454E+01
rms(prec ) = 0.25836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.0580 1.0580 0.9201 0.9201 0.6573 0.6573 0.6008 0.6008 0.6393 0.6393
0.8401 0.8401 0.6937 0.6937 0.7181 0.7181 0.2572 0.5345 0.5345 0.1601
0.1406 0.1406 0.6596 0.5062 0.5062 0.5912 0.5421 0.5421 0.4144 0.4144
0.5350 0.4731 0.4731 0.1590 0.1590 0.0955 0.1616 0.1616 0.2430 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.25928930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.58373196
PAW double counting = 1898.64224999 -1868.42348235
entropy T*S EENTRO = -0.00710963
eigenvalues EBANDS = -433.47331560
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 28.12712031 eV
energy without entropy = 28.13422994 energy(sigma->0) = 28.12949019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.7228116E+01 (-0.9441139E+00)
number of electron 50.0000023 magnetization 3.2324269
augmentation part 0.5136263 magnetization 1.4858001
Broyden mixing:
rms(total) = 0.22315E+01 rms(broyden)= 0.22315E+01
rms(prec ) = 0.24787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
0.9973 0.9973 0.6679 0.6679 0.7134 0.7134 0.5541 0.5541 0.8638 0.8638
0.8170 0.8170 0.7213 0.7213 0.7451 0.7451 0.5369 0.5369 0.2014 0.2014
0.1594 0.1369 0.4914 0.4914 0.5887 0.5887 0.5967 0.5296 0.5296 0.4948
0.4948 0.4016 0.4016 0.4217 0.1158 0.1158 0.2722 0.2093 0.2093 0.1229
0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.82095817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.04853685
PAW double counting = 1912.46927449 -1882.19866265
entropy T*S EENTRO = 0.00918772
eigenvalues EBANDS = -433.67270955
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.89900391 eV
energy without entropy = 20.88981619 energy(sigma->0) = 20.89594133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3150086E+00 (-0.6333078E-01)
number of electron 50.0000023 magnetization 3.2157438
augmentation part 0.4997154 magnetization 1.4799489
Broyden mixing:
rms(total) = 0.22173E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.24625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5171
1.0838 1.0838 0.9372 0.9219 0.9219 0.6689 0.6689 0.5465 0.5465 0.4580
0.8292 0.8292 0.7323 0.7323 0.7557 0.7557 0.5116 0.5116 0.5381 0.5381
0.1860 0.1557 0.6182 0.5746 0.5746 0.5323 0.5323 0.4587 0.4587 0.4783
0.4783 0.1193 0.1193 0.0371 0.1885 0.1885 0.4150 0.2768 0.2768 0.2222
0.1268 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.80236796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.90708599
PAW double counting = 1912.37002581 -1882.09864374
entropy T*S EENTRO = 0.00775180
eigenvalues EBANDS = -433.86419182
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.58399531 eV
energy without entropy = 20.57624351 energy(sigma->0) = 20.58141138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2139370E+01 (-0.1162057E-01)
number of electron 50.0000024 magnetization 3.1500649
augmentation part 0.4945756 magnetization 1.4048242
Broyden mixing:
rms(total) = 0.21814E+01 rms(broyden)= 0.21814E+01
rms(prec ) = 0.24292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
1.0457 1.0457 0.7240 0.7240 0.6275 0.8865 0.8865 0.7169 0.7169 0.8742
0.8742 0.4044 0.7228 0.7228 0.4366 0.4366 0.7149 0.7149 0.4738 0.4738
0.1362 0.1169 0.1156 0.1156 0.5423 0.5423 0.1906 0.1906 0.6097 0.5931
0.5931 0.5603 0.5603 0.4968 0.4968 0.4119 0.4119 0.4297 0.3370 0.1153
0.1471 0.2018 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.95888514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.92198618
PAW double counting = 1914.49949592 -1884.24588234
entropy T*S EENTRO = 0.01119876
eigenvalues EBANDS = -433.84762341
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.44462520 eV
energy without entropy = 18.43342643 energy(sigma->0) = 18.44089227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4737978E+01 (-0.1762757E+00)
number of electron 50.0000021 magnetization 3.1905836
augmentation part 0.5263741 magnetization 1.4886690
Broyden mixing:
rms(total) = 0.23194E+01 rms(broyden)= 0.23194E+01
rms(prec ) = 0.25736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.0979 1.0979 0.7531 0.7531 0.8211 0.8211 0.9318 0.9318 0.5558 0.8685
0.8685 0.3443 0.7185 0.7185 0.4148 0.4148 0.7678 0.7678 0.4642 0.4642
0.5559 0.5559 0.1431 0.1276 0.1276 0.0643 0.6403 0.6403 0.1959 0.1959
0.6289 0.5030 0.5030 0.5796 0.5534 0.4009 0.4009 0.3980 0.3902 0.3902
0.0785 0.1538 0.1538 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.36207037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.93256661
PAW double counting = 1913.51667226 -1883.29129069
entropy T*S EENTRO = 0.01224784
eigenvalues EBANDS = -433.68985753
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.18260335 eV
energy without entropy = 23.17035551 energy(sigma->0) = 23.17852073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1252329E+01 (-0.2804234E-01)
number of electron 50.0000020 magnetization 2.2480147
augmentation part 0.5288789 magnetization 0.5173591
Broyden mixing:
rms(total) = 0.23661E+01 rms(broyden)= 0.23661E+01
rms(prec ) = 0.26214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
1.1495 1.1495 0.5958 0.5958 0.4005 0.4005 0.7379 0.7379 0.8241 0.8241
0.7874 0.7874 0.5219 0.5219 0.8606 0.7353 0.7353 0.7588 0.7588 0.1340
0.1340 0.0377 0.2194 0.2194 0.6494 0.4483 0.4483 0.4848 0.4848 0.0674
0.1048 0.3275 0.3275 0.2292 0.4387 0.4387 0.4083 0.4083 0.4993 0.4842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.30738470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.66370296
PAW double counting = 1913.12470958 -1882.91307083
entropy T*S EENTRO = 0.01701877
eigenvalues EBANDS = -433.21437836
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.43493265 eV
energy without entropy = 24.41791388 energy(sigma->0) = 24.42925972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7629399E+02 (-0.1091585E+02)
number of electron 50.0000034 magnetization 2.7166908
augmentation part 0.5503592 magnetization 2.8045874
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.29531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
1.1415 1.1415 0.6145 0.6145 0.4550 0.8557 0.8557 0.3272 0.6921 0.6921
0.7868 0.7868 0.9016 0.4536 0.4536 0.8170 0.1414 0.1414 0.7254 0.6377
0.6377 0.0415 0.2626 0.2626 0.5083 0.5083 0.5135 0.5135 0.6287 0.0775
0.0973 0.2189 0.2189 0.3572 0.3572 0.5268 0.5268 0.3628 0.3628 0.4141
0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.20517499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.14291213
PAW double counting = 1939.30924525 -1909.43873381
entropy T*S EENTRO = -0.06664795
eigenvalues EBANDS = -450.66499192
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.85905605 eV
energy without entropy = -51.79240810 energy(sigma->0) = -51.83684007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.8263482E+01 (-0.4848043E+01)
number of electron 50.0000041 magnetization 2.5977935
augmentation part 0.5185447 magnetization 0.9183023
Broyden mixing:
rms(total) = 0.21265E+01 rms(broyden)= 0.21258E+01
rms(prec ) = 0.31851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
1.1571 1.1571 0.6307 0.6307 0.4132 0.4132 0.8075 0.8075 0.6733 0.6733
0.7937 0.7937 0.5568 0.5568 0.8255 0.7293 0.7293 0.6734 0.6734 0.1082
0.1082 0.1023 0.1023 0.6594 0.5187 0.5187 0.5228 0.5228 0.2683 0.2683
0.0759 0.1475 0.1475 0.3428 0.3428 0.2075 0.4856 0.4856 0.4059 0.4059
0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.65441640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.41659555
PAW double counting = 1962.58189579 -1932.82454741
entropy T*S EENTRO = -0.01824302
eigenvalues EBANDS = -452.68815755
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12253781 eV
energy without entropy = -60.10429479 energy(sigma->0) = -60.11645680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.8576143E+00 (-0.3463909E+00)
number of electron 50.0000042 magnetization 2.4126605
augmentation part 0.4745149 magnetization 2.0100053
Broyden mixing:
rms(total) = 0.21836E+01 rms(broyden)= 0.21835E+01
rms(prec ) = 0.34133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
1.1654 1.1654 0.6202 0.6202 0.8021 0.8021 0.7146 0.7146 0.4130 0.4130
0.7780 0.7780 0.5480 0.5480 0.8114 0.7797 0.7797 0.6612 0.6612 0.5044
0.5044 0.5343 0.5343 0.6089 0.1281 0.0792 0.0792 0.1034 0.1034 0.2912
0.2912 0.3418 0.3418 0.0718 0.1408 0.1408 0.2115 0.4883 0.4883 0.4023
0.4023 0.4248 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.26662387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.10366184
PAW double counting = 1961.58229386 -1931.83174149
entropy T*S EENTRO = -0.03272478
eigenvalues EBANDS = -453.59935289
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.98015210 eV
energy without entropy = -60.94742732 energy(sigma->0) = -60.96924384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1994948E+00 (-0.1813807E+00)
number of electron 50.0000042 magnetization 2.3845635
augmentation part 0.4708693 magnetization 2.1517737
Broyden mixing:
rms(total) = 0.21021E+01 rms(broyden)= 0.21021E+01
rms(prec ) = 0.32996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4959
1.1730 1.1730 0.7966 0.7966 0.4573 0.4573 0.7745 0.7745 0.4660 0.4660
0.7803 0.7803 0.5510 0.5510 0.8058 0.7777 0.7777 0.1977 0.6489 0.6489
0.1379 0.1379 0.0862 0.0862 0.5569 0.5569 0.4817 0.4817 0.6119 0.3098
0.3098 0.3879 0.3879 0.0756 0.1784 0.1784 0.1877 0.1877 0.4916 0.4916
0.4071 0.4071 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.41238924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.22267440
PAW double counting = 1964.66809006 -1934.93069435
entropy T*S EENTRO = -0.03278702
eigenvalues EBANDS = -454.75887596
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.17964688 eV
energy without entropy = -61.14685986 energy(sigma->0) = -61.16871787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4583922E+00 (-0.2698350E-01)
number of electron 50.0000043 magnetization 2.1610506
augmentation part 0.4730285 magnetization 1.6436369
Broyden mixing:
rms(total) = 0.20131E+01 rms(broyden)= 0.20131E+01
rms(prec ) = 0.31326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
1.1452 1.1452 1.1270 0.8746 0.8746 0.6994 0.6994 0.8208 0.7532 0.7532
0.6542 0.6542 0.5300 0.5300 0.4469 0.4469 0.2031 0.2031 0.2864 0.2864
0.0941 0.0941 0.0500 0.0500 0.1176 0.1176 0.5985 0.3093 0.3093 0.5010
0.5010 0.4545 0.4545 0.5365 0.4975 0.3769 0.3769 0.2179 0.3538 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.98806005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.36296685
PAW double counting = 1963.97095606 -1934.22740332
entropy T*S EENTRO = -0.06593308
eigenvalues EBANDS = -454.83811637
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.72125467 eV
energy without entropy = -60.65532159 energy(sigma->0) = -60.69927698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4567970E+01 (-0.8720097E+01)
number of electron 50.0000037 magnetization 2.2219887
augmentation part 0.5297707 magnetization 2.1439327
Broyden mixing:
rms(total) = 0.17091E+01 rms(broyden)= 0.17078E+01
rms(prec ) = 0.25021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
1.1472 1.1472 1.1321 0.9325 0.9325 0.7254 0.7254 0.2058 0.2058 0.3255
0.3255 0.4733 0.4733 0.8122 0.7511 0.7511 0.5214 0.5214 0.6513 0.6513
0.0397 0.0397 0.6263 0.0236 0.2134 0.2134 0.3453 0.3453 0.4801 0.4801
0.4958 0.4958 0.5245 0.2085 0.2085 0.4767 0.3801 0.3801 0.2252 0.3541
0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.05988961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.67744064
PAW double counting = 1951.72799005 -1922.11288603
entropy T*S EENTRO = 0.01905614
eigenvalues EBANDS = -453.46933151
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.15328509 eV
energy without entropy = -56.17234123 energy(sigma->0) = -56.15963713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1063276E+01 (-0.8384199E+00)
number of electron 50.0000036 magnetization 2.2278430
augmentation part 0.5469742 magnetization 0.2541490
Broyden mixing:
rms(total) = 0.15123E+01 rms(broyden)= 0.15121E+01
rms(prec ) = 0.21314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
1.1385 1.1385 1.1606 1.0116 1.0116 0.6315 0.6315 0.2052 0.2052 0.4685
0.4685 0.6490 0.6490 0.2193 0.2193 0.3421 0.3421 0.6488 0.6488 0.8025
0.7510 0.7510 0.0271 0.4877 0.4877 0.0221 0.5176 0.5176 0.6030 0.4853
0.4853 0.4870 0.4870 0.1230 0.2076 0.2076 0.3773 0.3773 0.2361 0.2361
0.3326 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.29727748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.76791499
PAW double counting = 1959.55815785 -1929.82142647
entropy T*S EENTRO = -0.00790295
eigenvalues EBANDS = -451.35381030
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.09000913 eV
energy without entropy = -55.08210618 energy(sigma->0) = -55.08737481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6165406E-01 (-0.1583336E+00)
number of electron 50.0000037 magnetization 2.2662185
augmentation part 0.5485502 magnetization 0.3547680
Broyden mixing:
rms(total) = 0.14663E+01 rms(broyden)= 0.14663E+01
rms(prec ) = 0.21132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
1.1455 1.1455 1.2075 1.2075 1.1617 0.7432 0.7432 0.7630 0.7630 0.2702
0.2702 0.4632 0.4632 0.5622 0.5622 0.1436 0.1436 0.7907 0.7518 0.7518
0.6214 0.6214 0.2350 0.2350 0.0215 0.0215 0.6117 0.4845 0.4845 0.1150
0.1150 0.2763 0.2763 0.4876 0.4876 0.1992 0.3799 0.3799 0.4832 0.4832
0.4305 0.3411 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.94514022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.95358852
PAW double counting = 1959.73941377 -1930.02231978
entropy T*S EENTRO = -0.01088485
eigenvalues EBANDS = -450.93065587
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.15166319 eV
energy without entropy = -55.14077834 energy(sigma->0) = -55.14803491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1110689E+01 (-0.5193892E+00)
number of electron 50.0000039 magnetization 2.0881326
augmentation part 0.5925058 magnetization 0.4053389
Broyden mixing:
rms(total) = 0.14223E+01 rms(broyden)= 0.14220E+01
rms(prec ) = 0.20986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
1.1422 1.1422 1.1553 1.1553 1.0722 1.0722 1.0937 0.7786 0.7786 0.8487
0.5889 0.5889 0.4534 0.4534 0.2825 0.2825 0.1339 0.1339 0.6381 0.6381
0.1714 0.1714 0.0246 0.0246 0.6921 0.6921 0.1350 0.1350 0.6214 0.5525
0.5525 0.3970 0.3970 0.4990 0.4990 0.3001 0.3001 0.5113 0.2194 0.2786
0.3596 0.3596 0.4494 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.68841418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.15278134
PAW double counting = 1963.20175725 -1933.48140631
entropy T*S EENTRO = 0.00703966
eigenvalues EBANDS = -450.29706696
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.04097396 eV
energy without entropy = -54.04801362 energy(sigma->0) = -54.04332052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.6681374E+01 (-0.7390648E+00)
number of electron 50.0000047 magnetization 2.3763196
augmentation part 0.7394544 magnetization 2.2866815
Broyden mixing:
rms(total) = 0.15978E+01 rms(broyden)= 0.15963E+01
rms(prec ) = 0.23806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
1.0757 1.0757 1.0740 1.0740 1.1456 0.7683 0.7683 0.3235 0.3235 0.2316
0.8154 0.8154 0.8054 0.2097 0.2097 0.4164 0.4164 0.5619 0.5619 0.0051
0.0157 0.6997 0.4154 0.4154 0.5186 0.5186 0.5956 0.5956 0.0788 0.5601
0.5601 0.3658 0.3658 0.4611 0.2214 0.2214 0.2108 0.3078 0.3078 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.12228062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.74237377
PAW double counting = 1963.00662850 -1933.36091882
entropy T*S EENTRO = 0.04721964
eigenvalues EBANDS = -455.09970599
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.72234829 eV
energy without entropy = -60.76956793 energy(sigma->0) = -60.73808817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2462444E+01 (-0.6244134E+00)
number of electron 50.0000047 magnetization 2.0734212
augmentation part 0.7283339 magnetization 3.0227573
Broyden mixing:
rms(total) = 0.15250E+01 rms(broyden)= 0.15249E+01
rms(prec ) = 0.22704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.0143 1.0143 1.1188 1.1188 1.1536 0.7788 0.7788 0.2489 0.3483 0.3483
0.5266 0.5266 0.7997 0.7997 0.1669 0.1669 0.3692 0.3692 0.6738 0.6738
0.7008 0.7008 0.5989 0.5989 0.0117 0.5294 0.5294 0.3597 0.3597 0.5504
0.5504 0.4713 0.4272 0.4272 0.1325 0.1325 0.1641 0.1641 0.2774 0.2774
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.83994112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.36711120
PAW double counting = 1961.61850305 -1932.01185963
entropy T*S EENTRO = -0.01878101
eigenvalues EBANDS = -453.43927238
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.25990466 eV
energy without entropy = -58.24112365 energy(sigma->0) = -58.25364432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3187506E+01 (-0.1169243E+01)
number of electron 50.0000047 magnetization 1.9782759
augmentation part 0.7311874 magnetization 1.9147924
Broyden mixing:
rms(total) = 0.14828E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.22731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5131
1.0125 1.0125 1.1154 1.1154 1.1563 0.7823 0.7823 0.2724 0.3288 0.3288
0.2286 0.2286 0.7960 0.7960 0.7244 0.7244 0.0252 0.4019 0.4019 0.3456
0.3456 0.5009 0.5009 0.0508 0.2030 0.2030 0.5506 0.5506 0.1705 0.1705
0.6492 0.6492 0.5324 0.5324 0.5718 0.5718 0.4348 0.4348 0.4888 0.3206
0.3206 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.94907634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.08216644
PAW double counting = 1960.61376529 -1931.01543977
entropy T*S EENTRO = 0.05969224
eigenvalues EBANDS = -456.30285391
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.44741082 eV
energy without entropy = -61.50710306 energy(sigma->0) = -61.46730824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1508742E+01 (-0.1001604E+00)
number of electron 50.0000046 magnetization 1.9588975
augmentation part 0.7248689 magnetization 1.8909319
Broyden mixing:
rms(total) = 0.14204E+01 rms(broyden)= 0.14203E+01
rms(prec ) = 0.22320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
1.0305 1.0305 1.1195 1.1195 1.1599 0.8353 0.8353 0.2895 0.3392 0.3392
0.7918 0.7918 0.1965 0.1965 0.8110 0.8110 0.0232 0.3574 0.3574 0.5197
0.5197 0.7232 0.7232 0.0915 0.2406 0.2406 0.1731 0.1731 0.4144 0.4144
0.5432 0.5432 0.6417 0.6417 0.2261 0.5265 0.5265 0.3549 0.3549 0.4618
0.4618 0.5193 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.02007981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.04810794
PAW double counting = 1962.04231190 -1932.44436300
entropy T*S EENTRO = 0.02755554
eigenvalues EBANDS = -456.67402065
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95615283 eV
energy without entropy = -62.98370838 energy(sigma->0) = -62.96533801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1659830E+01 (-0.3210760E+00)
number of electron 50.0000045 magnetization 2.0298985
augmentation part 0.7183404 magnetization 1.7863594
Broyden mixing:
rms(total) = 0.13258E+01 rms(broyden)= 0.13258E+01
rms(prec ) = 0.21536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
1.1436 1.1436 0.9751 0.9751 1.0887 1.0887 1.1251 0.8115 0.8115 0.3465
0.3465 0.1780 0.8620 0.8620 0.1676 0.1676 0.5852 0.5852 0.0296 0.3291
0.3291 0.7288 0.7288 0.0851 0.1251 0.1724 0.1724 0.2920 0.2920 0.5536
0.5536 0.4413 0.4413 0.2316 0.6407 0.6407 0.5298 0.5298 0.4576 0.4576
0.5053 0.5053 0.5048 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.57884797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72229978
PAW double counting = 1969.01723862 -1939.44795941
entropy T*S EENTRO = 0.00737937
eigenvalues EBANDS = -455.08076874
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.29632311 eV
energy without entropy = -61.30370248 energy(sigma->0) = -61.29878290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1265251E+01 (-0.1193557E+00)
number of electron 50.0000045 magnetization 2.2043722
augmentation part 0.7115963 magnetization 1.8836222
Broyden mixing:
rms(total) = 0.12916E+01 rms(broyden)= 0.12916E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
1.2755 1.2114 0.8195 0.8195 1.0997 0.9141 0.9141 0.3433 0.3433 0.2085
0.6276 0.6276 0.2924 0.2924 0.0328 0.0328 0.2231 0.2231 0.5075 0.5075
0.7735 0.6634 0.6634 0.5899 0.5899 0.1786 0.1786 0.6756 0.6144 0.6144
0.5122 0.5122 0.2734 0.4229 0.4229 0.5209 0.5209 0.3701 0.3974 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.71546843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.28189697
PAW double counting = 1972.18650445 -1942.62658181
entropy T*S EENTRO = -0.00036494
eigenvalues EBANDS = -454.22139318
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03107172 eV
energy without entropy = -60.03070678 energy(sigma->0) = -60.03095007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2465098E+01 (-0.1653778E+01)
number of electron 50.0000043 magnetization 2.3488529
augmentation part 0.6858353 magnetization 2.1973750
Broyden mixing:
rms(total) = 0.11454E+01 rms(broyden)= 0.11454E+01
rms(prec ) = 0.18964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
1.2204 1.1940 1.1940 0.8373 0.8373 0.9316 0.9316 0.2745 0.3647 0.3647
0.6056 0.6056 0.2853 0.2853 0.1130 0.1130 0.0130 0.6837 0.6837 0.7922
0.4884 0.4884 0.6850 0.6850 0.4742 0.4742 0.1763 0.1763 0.2519 0.2519
0.5883 0.5883 0.6672 0.2667 0.4689 0.4689 0.5984 0.3846 0.5008 0.5008
0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.68029523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.06266182
PAW double counting = 1972.29039969 -1942.75042048
entropy T*S EENTRO = 0.01258768
eigenvalues EBANDS = -453.49543797
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.49616927 eV
energy without entropy = -62.50875694 energy(sigma->0) = -62.50036516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3695518E+01 (-0.6450853E+00)
number of electron 50.0000028 magnetization 2.4784839
augmentation part 0.4296932 magnetization -0.0306104
Broyden mixing:
rms(total) = 0.10953E+01 rms(broyden)= 0.10914E+01
rms(prec ) = 0.17276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
1.3779 1.2412 1.1340 0.7998 0.7998 0.9375 0.9375 0.2878 0.4116 0.4116
0.1859 0.1859 0.6042 0.6042 0.0108 0.2658 0.2658 0.7940 0.6674 0.6674
0.6937 0.6937 0.5087 0.5087 0.1517 0.1517 0.6236 0.6236 0.4177 0.4177
0.1869 0.1869 0.6663 0.4752 0.4752 0.3027 0.3027 0.5992 0.3821 0.5076
0.5076 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.65936697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.36302670
PAW double counting = 1981.12257597 -1951.63463986
entropy T*S EENTRO = -0.05098318
eigenvalues EBANDS = -451.00559889
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80065099 eV
energy without entropy = -58.74966781 energy(sigma->0) = -58.78365660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9130462E+00 (-0.1648416E+00)
number of electron 50.0000036 magnetization 2.4627850
augmentation part 0.5068762 magnetization 0.4506806
Broyden mixing:
rms(total) = 0.94090E+00 rms(broyden)= 0.93989E+00
rms(prec ) = 0.15952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
1.3092 1.3092 0.3683 0.8148 0.8148 1.1351 0.9383 0.9383 0.3607 0.3607
0.2937 0.2937 0.5868 0.5868 0.0351 0.0065 0.2562 0.2562 0.1402 0.1402
0.4635 0.4635 0.8028 0.6667 0.6667 0.7215 0.7215 0.1817 0.1817 0.4281
0.4281 0.6388 0.6388 0.6921 0.5231 0.5231 0.5952 0.5524 0.2986 0.3869
0.3869 0.4480 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.03903181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.17747047
PAW double counting = 1983.12445910 -1953.62250668
entropy T*S EENTRO = -0.01621306
eigenvalues EBANDS = -450.57611807
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88760482 eV
energy without entropy = -57.87139176 energy(sigma->0) = -57.88220046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.8843180E+00 (-0.1679156E-01)
number of electron 50.0000037 magnetization 2.4681454
augmentation part 0.5257598 magnetization 0.7205405
Broyden mixing:
rms(total) = 0.93132E+00 rms(broyden)= 0.93126E+00
rms(prec ) = 0.16024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
1.4696 0.6780 1.2059 0.8280 0.8280 0.9524 0.9524 1.0739 0.3060 0.3049
0.3049 0.8167 0.5661 0.5661 0.2106 0.2106 0.7196 0.7196 0.6586 0.6586
0.5667 0.5667 0.0260 0.4145 0.4145 0.2828 0.2828 0.1334 0.1334 0.0739
0.7318 0.6366 0.6366 0.6123 0.4938 0.4938 0.2189 0.2746 0.3864 0.3864
0.5333 0.3925 0.4699 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.18511034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.66706049
PAW double counting = 1983.69595057 -1954.19619390
entropy T*S EENTRO = -0.01956406
eigenvalues EBANDS = -450.79840083
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77192284 eV
energy without entropy = -58.75235878 energy(sigma->0) = -58.76540149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.9177354E+00 (-0.1940094E+00)
number of electron 50.0000032 magnetization 2.6419434
augmentation part 0.4658156 magnetization 0.4033573
Broyden mixing:
rms(total) = 0.98977E+00 rms(broyden)= 0.98843E+00
rms(prec ) = 0.16675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
0.7458 1.3820 1.2668 0.9391 0.9391 0.7661 0.7661 0.1944 0.1944 0.3253
0.3253 0.7148 0.7148 0.8117 0.8117 0.7904 0.7904 0.0587 0.0587 0.5272
0.5272 0.1040 0.1040 0.0944 0.4169 0.4169 0.6300 0.6300 0.6097 0.6097
0.4288 0.4288 0.5945 0.2088 0.2346 0.5202 0.5202 0.3494 0.4295 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.70230456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.82535572
PAW double counting = 1995.29712531 -1965.80799855
entropy T*S EENTRO = -0.03627861
eigenvalues EBANDS = -450.32989279
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68965824 eV
energy without entropy = -59.65337963 energy(sigma->0) = -59.67756537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2513307E+01 (-0.5659133E+00)
number of electron 50.0000030 magnetization 2.8151247
augmentation part 0.4608140 magnetization 0.3447623
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.17280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
0.7487 1.3989 1.2365 0.9193 0.9193 0.7226 0.7226 0.2001 0.2001 0.6093
0.6093 0.3377 0.3377 0.7539 0.7539 0.0486 0.0486 0.0759 0.1224 0.1224
0.8069 0.8069 0.7765 0.7765 0.6083 0.6083 0.4283 0.4283 0.6206 0.6206
0.6458 0.6458 0.3939 0.3939 0.2178 0.3019 0.3019 0.4378 0.4378 0.5092
0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.51821280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.98281762
PAW double counting = 1986.81501890 -1957.34089648
entropy T*S EENTRO = -0.04406218
eigenvalues EBANDS = -451.16196505
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20296475 eV
energy without entropy = -62.15890257 energy(sigma->0) = -62.18827736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3441640E+01 (-0.3421081E+00)
number of electron 50.0000027 magnetization 2.9285862
augmentation part 0.3796481 magnetization -0.4070370
Broyden mixing:
rms(total) = 0.13113E+01 rms(broyden)= 0.13109E+01
rms(prec ) = 0.20133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
0.7492 1.4931 1.1824 0.8775 0.8775 0.9200 0.9200 0.6329 0.6329 0.2241
0.2241 0.7396 0.7396 0.1178 0.3194 0.3194 0.8107 0.8107 0.8000 0.8000
0.0091 0.0771 0.1572 0.1572 0.6197 0.6197 0.4585 0.4585 0.6493 0.6493
0.3395 0.3395 0.2126 0.2126 0.5513 0.5513 0.5912 0.3236 0.4149 0.4149
0.4953 0.4953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.16009459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.52462436
PAW double counting = 1993.85366104 -1964.37354809
entropy T*S EENTRO = 0.01170915
eigenvalues EBANDS = -449.68201182
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76132472 eV
energy without entropy = -58.77303387 energy(sigma->0) = -58.76522777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2040283E+01 (-0.1033107E+00)
number of electron 50.0000027 magnetization 2.9449772
augmentation part 0.3815460 magnetization -0.4251794
Broyden mixing:
rms(total) = 0.13224E+01 rms(broyden)= 0.13224E+01
rms(prec ) = 0.20166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
0.7751 1.5189 1.2011 0.8878 0.8878 0.9402 0.9402 0.6970 0.6970 0.2180
0.2180 0.7618 0.7618 0.3259 0.3259 0.8186 0.8186 0.8023 0.8023 0.0626
0.6685 0.6685 0.5992 0.5992 0.3915 0.3915 0.4645 0.4645 0.0264 0.1556
0.1556 0.0884 0.6339 0.5416 0.5416 0.5601 0.2649 0.2649 0.2121 0.3505
0.3505 0.4436 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.53665007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.91605839
PAW double counting = 1987.40421809 -1957.93085278
entropy T*S EENTRO = 0.01112777
eigenvalues EBANDS = -448.64927832
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.72104169 eV
energy without entropy = -56.73216946 energy(sigma->0) = -56.72475095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2234266E+01 (-0.1305086E+00)
number of electron 50.0000029 magnetization 3.0364603
augmentation part 0.4349325 magnetization 0.1743605
Broyden mixing:
rms(total) = 0.11592E+01 rms(broyden)= 0.11591E+01
rms(prec ) = 0.18392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
0.7816 1.5061 1.0038 1.0038 1.1888 0.9099 0.9099 0.6782 0.6782 0.2162
0.2162 0.3377 0.3377 0.6657 0.6657 0.0771 0.8663 0.8272 0.7890 0.7890
0.6764 0.6764 0.4647 0.4647 0.0472 0.1935 0.1935 0.4682 0.4682 0.1035
0.1696 0.1696 0.5942 0.5942 0.6645 0.6645 0.5721 0.5721 0.5651 0.2829
0.3925 0.3925 0.4157 0.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.92285746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.44798563
PAW double counting = 1986.24237177 -1956.77255932
entropy T*S EENTRO = -0.04481325
eigenvalues EBANDS = -447.50123852
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.48677591 eV
energy without entropy = -54.44196266 energy(sigma->0) = -54.47183816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4496291E+01 (-0.2218031E+00)
number of electron 50.0000029 magnetization 3.1995089
augmentation part 0.4779417 magnetization 0.8125439
Broyden mixing:
rms(total) = 0.10996E+01 rms(broyden)= 0.10992E+01
rms(prec ) = 0.17815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5523
0.7783 1.3780 0.8443 0.8443 1.0616 1.0616 1.0460 1.0460 0.2068 0.2068
0.5868 0.5868 0.0272 0.3088 0.3088 0.5361 0.5361 0.8278 0.7915 0.7677
0.6656 0.6656 0.6769 0.6769 0.6086 0.6086 0.0171 0.4612 0.4612 0.0666
0.2350 0.2350 0.1665 0.5044 0.5044 0.3667 0.3667 0.2678 0.3938 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.40465296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.82528601
PAW double counting = 1986.97768010 -1957.50946533
entropy T*S EENTRO = -0.04092411
eigenvalues EBANDS = -445.90274376
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.99048483 eV
energy without entropy = -49.94956072 energy(sigma->0) = -49.97684346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4272254E+01 (-0.1418193E+00)
number of electron 50.0000028 magnetization 3.2557265
augmentation part 0.4419882 magnetization 0.3262880
Broyden mixing:
rms(total) = 0.12283E+01 rms(broyden)= 0.12280E+01
rms(prec ) = 0.18818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
0.7775 1.3981 1.0644 1.0644 0.7922 0.7922 1.0591 1.0591 0.1958 0.1958
0.7285 0.7285 0.8828 0.7289 0.7289 0.8130 0.3397 0.3397 0.0229 0.4732
0.4732 0.0183 0.0667 0.1873 0.1873 0.7067 0.6761 0.6761 0.6326 0.5967
0.5967 0.5296 0.5296 0.3888 0.3888 0.2216 0.2216 0.4744 0.4744 0.4138
0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.45245336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.02603618
PAW double counting = 1982.55149549 -1953.07962965
entropy T*S EENTRO = -0.01671268
eigenvalues EBANDS = -445.81130177
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.71823055 eV
energy without entropy = -45.70151787 energy(sigma->0) = -45.71265966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1440831E+01 (-0.1355282E+00)
number of electron 50.0000028 magnetization 3.2613614
augmentation part 0.4643515 magnetization 0.4989812
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11790E+01
rms(prec ) = 0.18270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
0.7793 1.4563 1.1003 1.1003 0.8452 0.8452 0.9803 0.9803 0.2004 0.2004
1.0182 0.5767 0.5767 0.9224 0.5659 0.5659 0.0267 0.0123 0.1846 0.1846
0.0652 0.8462 0.8462 0.4386 0.4386 0.8046 0.3172 0.3172 0.1895 0.6925
0.6925 0.5657 0.5657 0.5736 0.5736 0.6736 0.6062 0.3235 0.3235 0.4611
0.3948 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.07601707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.95695992
PAW double counting = 1984.84493084 -1955.38614480
entropy T*S EENTRO = -0.01605788
eigenvalues EBANDS = -445.66540544
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.27739920 eV
energy without entropy = -44.26134132 energy(sigma->0) = -44.27204657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2729542E-01 (-0.9167009E-01)
number of electron 50.0000029 magnetization 3.2644529
augmentation part 0.5102113 magnetization 0.9858214
Broyden mixing:
rms(total) = 0.10719E+01 rms(broyden)= 0.10716E+01
rms(prec ) = 0.17197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
0.7635 1.2517 1.2517 1.4563 0.8619 0.8619 1.0301 1.0301 1.0283 1.0283
0.1998 0.1998 0.5599 0.5599 0.5615 0.5615 0.8733 0.7475 0.7475 0.0213
0.0102 0.1729 0.1729 0.4440 0.4440 0.0649 0.3726 0.3726 0.1749 0.2348
0.2348 0.5749 0.5749 0.7370 0.7370 0.6603 0.6603 0.5845 0.5845 0.4115
0.4115 0.4932 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.21625292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.95254921
PAW double counting = 1987.18520192 -1957.72705920
entropy T*S EENTRO = -0.01346244
eigenvalues EBANDS = -445.55000642
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.30469461 eV
energy without entropy = -44.29123218 energy(sigma->0) = -44.30020714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.4793821E+00 (-0.1097143E-01)
number of electron 50.0000029 magnetization 3.2988403
augmentation part 0.5169675 magnetization 1.0906902
Broyden mixing:
rms(total) = 0.10601E+01 rms(broyden)= 0.10601E+01
rms(prec ) = 0.17066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
0.7612 1.3461 1.3461 1.4621 0.8311 0.8311 0.9894 0.9894 1.0186 1.0186
0.1911 0.1911 0.5976 0.5976 0.0979 0.2063 0.2063 0.0073 0.8657 0.6176
0.6176 0.7558 0.7558 0.0654 0.2299 0.2299 0.4103 0.4103 0.4299 0.4299
0.1813 0.2351 0.7553 0.7089 0.7089 0.5575 0.5575 0.6094 0.6094 0.5989
0.4407 0.4407 0.4685 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.31413734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.34649292
PAW double counting = 1993.94994086 -1964.49230550
entropy T*S EENTRO = -0.00735791
eigenvalues EBANDS = -445.37228078
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.82531251 eV
energy without entropy = -43.81795461 energy(sigma->0) = -43.82285988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2137219E+00 (-0.2342650E-01)
number of electron 50.0000029 magnetization 3.5816210
augmentation part 0.5156144 magnetization 1.3845872
Broyden mixing:
rms(total) = 0.10507E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.16975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
0.7224 1.2851 1.2851 1.3640 1.0850 1.0850 1.0574 0.8744 0.8744 0.1533
0.1533 0.6297 0.6297 0.2359 0.2359 0.8108 0.8108 0.8950 0.0077 0.0864
0.0864 0.2248 0.2248 0.4489 0.4489 0.4642 0.4642 0.7684 0.7684 0.6874
0.6874 0.5990 0.5990 0.2366 0.2580 0.5733 0.4229 0.4229 0.4182 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.54758159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.41412247
PAW double counting = 1989.79745434 -1960.33477275
entropy T*S EENTRO = -0.00381877
eigenvalues EBANDS = -445.00132953
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.61159061 eV
energy without entropy = -43.60777184 energy(sigma->0) = -43.61031769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4887114E+01 (-0.2760363E+00)
number of electron 50.0000029 magnetization 3.8325830
augmentation part 0.5009598 magnetization 1.6056236
Broyden mixing:
rms(total) = 0.11107E+01 rms(broyden)= 0.11107E+01
rms(prec ) = 0.17438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
1.4990 1.4990 0.7224 1.3638 1.1273 1.1273 1.0519 0.8681 0.8681 0.9417
0.1488 0.1488 0.8086 0.8086 0.6052 0.6052 0.2173 0.2173 0.0049 0.4430
0.4430 0.0725 0.0725 0.4656 0.4656 0.1093 0.2413 0.2413 0.1923 0.7714
0.7714 0.7040 0.7040 0.5972 0.5972 0.3437 0.5683 0.5196 0.5196 0.4804
0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.18081441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.96678321
PAW double counting = 1985.66090984 -1956.20764758
entropy T*S EENTRO = 0.01992280
eigenvalues EBANDS = -443.04796519
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.72447611 eV
energy without entropy = -38.74439891 energy(sigma->0) = -38.73111705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2858979E+01 (-0.2432966E+00)
number of electron 50.0000029 magnetization 3.8041777
augmentation part 0.5136408 magnetization 1.1643444
Broyden mixing:
rms(total) = 0.10188E+01 rms(broyden)= 0.10185E+01
rms(prec ) = 0.15450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
1.5762 1.5762 0.7297 1.4122 1.1301 1.1301 1.0812 0.8557 0.8557 0.9680
0.8184 0.8184 0.1616 0.1616 0.6028 0.6028 0.2410 0.2410 0.0081 0.0838
0.0838 0.2017 0.2017 0.4134 0.4134 0.4628 0.4628 0.2767 0.2767 0.7672
0.7672 0.7165 0.7165 0.5985 0.5985 0.5789 0.5789 0.2830 0.2830 0.3884
0.4876 0.5560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.03437008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77465571
PAW double counting = 2004.24572500 -1974.77929965
entropy T*S EENTRO = -0.02940555
eigenvalues EBANDS = -442.10713744
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.86549678 eV
energy without entropy = -35.83609123 energy(sigma->0) = -35.85569493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1821022E+01 (-0.4922763E-01)
number of electron 50.0000028 magnetization 3.8568171
augmentation part 0.5145849 magnetization 1.6676464
Broyden mixing:
rms(total) = 0.10060E+01 rms(broyden)= 0.10059E+01
rms(prec ) = 0.15924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.6118 1.6118 0.7089 1.4392 1.1242 1.1242 1.0809 0.8706 0.8706 0.9789
0.1631 0.1631 0.4313 0.4313 0.2618 0.2618 0.8511 0.8511 0.0093 0.6528
0.6528 0.0849 0.0849 0.2022 0.2022 0.1974 0.1974 0.4699 0.4699 0.3890
0.3890 0.3199 0.7560 0.7354 0.6164 0.6164 0.5302 0.5302 0.6394 0.6394
0.6182 0.5415 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.58069340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.38651144
PAW double counting = 1990.16754518 -1960.70309639
entropy T*S EENTRO = -0.00777375
eigenvalues EBANDS = -443.01334743
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.68651911 eV
energy without entropy = -37.67874536 energy(sigma->0) = -37.68392786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2446393E+01 (-0.6034186E-01)
number of electron 50.0000027 magnetization 3.8849375
augmentation part 0.4869531 magnetization 1.6128214
Broyden mixing:
rms(total) = 0.10365E+01 rms(broyden)= 0.10360E+01
rms(prec ) = 0.16007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
1.7490 1.7490 0.7112 1.4390 0.5248 1.2393 1.2393 1.0556 0.8766 0.8766
0.1502 0.1502 0.5529 0.5529 0.2326 0.2326 0.9049 0.0001 0.5122 0.5122
0.7812 0.7812 0.7467 0.7467 0.7509 0.7509 0.0615 0.1886 0.1886 0.1279
0.5176 0.5176 0.2573 0.2573 0.6358 0.6358 0.3664 0.3664 0.5463 0.5463
0.3597 0.5787 0.5787 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.05010417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.29409786
PAW double counting = 1989.98657832 -1960.51349742
entropy T*S EENTRO = -0.03503285
eigenvalues EBANDS = -442.98650278
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.24012581 eV
energy without entropy = -35.20509296 energy(sigma->0) = -35.22844819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4362615E+00 (-0.6156455E-02)
number of electron 50.0000027 magnetization 3.1550594
augmentation part 0.4891452 magnetization 0.9442438
Broyden mixing:
rms(total) = 0.10335E+01 rms(broyden)= 0.10335E+01
rms(prec ) = 0.16045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.4831 1.4831 0.6740 1.4685 1.1720 1.1720 1.0052 1.0052 0.8833 0.8833
0.1145 0.1145 0.0885 0.3899 0.3899 0.8550 0.8550 0.0044 0.0364 0.1797
0.1797 0.5546 0.5546 0.2303 0.2303 0.4258 0.4258 0.1892 0.2909 0.2909
0.6524 0.6524 0.6821 0.6821 0.6775 0.5671 0.5671 0.4670 0.4670 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.10211386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.98040032
PAW double counting = 1990.09370708 -1960.62256546
entropy T*S EENTRO = -0.02911305
eigenvalues EBANDS = -443.06103752
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.67638726 eV
energy without entropy = -35.64727421 energy(sigma->0) = -35.66668291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9350490E+01 (-0.7910873E+00)
number of electron 50.0000029 magnetization 2.9882265
augmentation part 0.5439505 magnetization 1.2124765
Broyden mixing:
rms(total) = 0.96776E+00 rms(broyden)= 0.96705E+00
rms(prec ) = 0.15923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
1.5671 1.5671 0.6347 1.4681 1.1884 1.1884 1.0686 1.0035 0.8605 0.8605
0.4049 0.4049 0.1268 0.0931 0.0931 0.8453 0.8453 0.7242 0.7242 0.5952
0.5952 0.0013 0.0504 0.2387 0.2387 0.2189 0.2189 0.6924 0.6924 0.4283
0.4283 0.6743 0.5956 0.5956 0.5424 0.5424 0.1824 0.2882 0.2882 0.4346
0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.29772085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.92934547
PAW double counting = 1975.70017822 -1946.25762037
entropy T*S EENTRO = 0.04002385
eigenvalues EBANDS = -448.20541850
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.02687695 eV
energy without entropy = -45.06690080 energy(sigma->0) = -45.04021824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.2783410E+00 (-0.1899679E+00)
number of electron 50.0000033 magnetization 2.9574130
augmentation part 0.5790818 magnetization 1.7813954
Broyden mixing:
rms(total) = 0.94148E+00 rms(broyden)= 0.94098E+00
rms(prec ) = 0.15602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
1.7136 1.7136 1.5178 0.6118 1.3053 1.3053 1.0582 1.0582 0.9098 0.9098
0.8605 0.8605 0.2916 0.2916 0.7652 0.7652 0.0674 0.0674 0.3933 0.3933
0.0019 0.0613 0.0613 0.2150 0.2150 0.6214 0.6214 0.5116 0.5116 0.6649
0.6649 0.6717 0.6005 0.6005 0.2073 0.2973 0.2973 0.3914 0.3914 0.4342
0.4342 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.25529300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.83835928
PAW double counting = 1977.12377439 -1947.66248752
entropy T*S EENTRO = -0.01488099
eigenvalues EBANDS = -449.84234333
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.74853594 eV
energy without entropy = -44.73365495 energy(sigma->0) = -44.74357561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2781334E+00 (-0.3219218E-01)
number of electron 50.0000036 magnetization 2.9625672
augmentation part 0.6012134 magnetization 2.0333688
Broyden mixing:
rms(total) = 0.97652E+00 rms(broyden)= 0.97637E+00
rms(prec ) = 0.15965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
1.6591 1.6591 0.6514 1.5170 1.3660 1.3660 1.0500 1.0500 0.9064 0.9064
0.3749 0.3749 0.8694 0.8694 0.7642 0.7642 0.0751 0.0751 0.4109 0.4109
0.5858 0.5858 0.0046 0.0464 0.1634 0.1634 0.2264 0.2264 0.4671 0.4671
0.3566 0.3566 0.6526 0.6526 0.6804 0.5545 0.5545 0.5906 0.5906 0.4817
0.4817 0.2146 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.08548822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.68152193
PAW double counting = 1977.62184626 -1948.16111716
entropy T*S EENTRO = -0.01647822
eigenvalues EBANDS = -450.13128913
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.02666930 eV
energy without entropy = -45.01019108 energy(sigma->0) = -45.02117656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.6602100E+00 (-0.1397194E-01)
number of electron 50.0000034 magnetization 2.9779716
augmentation part 0.5874195 magnetization 1.9394792
Broyden mixing:
rms(total) = 0.95571E+00 rms(broyden)= 0.95570E+00
rms(prec ) = 0.15707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.5647 1.5647 0.7319 1.4945 1.3878 1.3878 0.5239 0.5239 1.0459 1.0459
0.9230 0.9230 0.9047 0.9047 0.6146 0.6146 0.0781 0.0781 0.7433 0.7433
0.0007 0.3692 0.3692 0.0541 0.1860 0.1860 0.1029 0.5037 0.5037 0.4299
0.4299 0.5896 0.5896 0.6527 0.6527 0.6800 0.2252 0.2252 0.5908 0.5908
0.4966 0.4966 0.4427 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.02062347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.14050661
PAW double counting = 1976.57441934 -1947.11142205
entropy T*S EENTRO = -0.02082577
eigenvalues EBANDS = -449.99284923
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.36645934 eV
energy without entropy = -44.34563358 energy(sigma->0) = -44.35951742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9529933E+00 (-0.4745536E-01)
number of electron 50.0000031 magnetization 3.4552706
augmentation part 0.5670798 magnetization 2.0935494
Broyden mixing:
rms(total) = 0.91989E+00 rms(broyden)= 0.91974E+00
rms(prec ) = 0.15361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
1.4571 1.4571 0.5203 1.3980 0.5840 0.5840 1.1352 1.1352 1.0870 0.9272
0.9272 0.9882 0.9882 0.4943 0.4943 0.1103 0.1103 0.5958 0.5958 0.0308
0.0308 0.1882 0.1882 0.3779 0.3779 0.1996 0.7046 0.7046 0.7478 0.7478
0.4374 0.4374 0.6501 0.6501 0.3308 0.6440 0.6076 0.4357 0.4357 0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.86395915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.77037265
PAW double counting = 1974.69345866 -1945.22998820
entropy T*S EENTRO = -0.01787806
eigenvalues EBANDS = -449.82980719
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.41346606 eV
energy without entropy = -43.39558800 energy(sigma->0) = -43.40750670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4203444E+00 (-0.1944043E+01)
number of electron 50.0000025 magnetization 3.6125392
augmentation part 0.5628212 magnetization -0.1195942
Broyden mixing:
rms(total) = 0.94916E+00 rms(broyden)= 0.94817E+00
rms(prec ) = 0.13360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
1.4558 1.4558 0.5203 0.5678 0.5678 1.3734 1.1423 1.1423 0.9268 0.9268
1.0752 1.0752 0.5598 0.5598 0.9958 0.1343 0.1343 0.0010 0.0136 0.5315
0.5315 0.1831 0.1831 0.7013 0.7013 0.7617 0.7617 0.3477 0.3477 0.1945
0.4332 0.4332 0.2847 0.6521 0.5997 0.5997 0.3623 0.4423 0.4423 0.6045
0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.01317452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.85371492
PAW double counting = 1966.83055613 -1937.43397987
entropy T*S EENTRO = 0.01980673
eigenvalues EBANDS = -451.15506910
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.83381048 eV
energy without entropy = -43.85361721 energy(sigma->0) = -43.84041273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.3245579E+01 (-0.3643115E+00)
number of electron 50.0000026 magnetization 3.9323127
augmentation part 0.5847065 magnetization 0.1872862
Broyden mixing:
rms(total) = 0.84321E+00 rms(broyden)= 0.84291E+00
rms(prec ) = 0.12143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.4685 1.4685 0.5218 1.3753 0.6283 0.6283 1.1678 1.1678 1.0807 1.0807
0.9596 0.9596 0.9904 0.5393 0.5393 0.1472 0.1472 0.7874 0.7874 0.4688
0.4688 0.0112 0.0157 0.1925 0.1925 0.7734 0.7734 0.3522 0.3522 0.1989
0.6200 0.6200 0.6291 0.6291 0.4123 0.4123 0.3245 0.4005 0.4502 0.5029
0.6466 0.6098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.11795151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.70717622
PAW double counting = 1962.32763224 -1932.94618184
entropy T*S EENTRO = 0.02804046
eigenvalues EBANDS = -451.14244000
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.07938921 eV
energy without entropy = -47.10742967 energy(sigma->0) = -47.08873603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1415597E+01 (-0.1224738E+00)
number of electron 50.0000024 magnetization 4.1030998
augmentation part 0.5038376 magnetization -0.0313891
Broyden mixing:
rms(total) = 0.99004E+00 rms(broyden)= 0.98970E+00
rms(prec ) = 0.14226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.3652 1.3652 0.5992 0.5992 0.3851 1.3032 1.3032 1.0360 1.0360 1.0775
1.0775 0.7930 0.7930 1.0249 0.8782 0.8782 0.2132 0.2132 0.9109 0.9109
0.4420 0.4420 0.0242 0.0196 0.1759 0.1759 0.3604 0.3604 0.6591 0.6591
0.6737 0.6737 0.5989 0.5989 0.6550 0.5883 0.4276 0.4276 0.1847 0.4230
0.4230 0.3534 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.42343113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.87501696
PAW double counting = 1962.95380644 -1933.59102959
entropy T*S EENTRO = -0.00908216
eigenvalues EBANDS = -449.36460233
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.49498657 eV
energy without entropy = -48.48590441 energy(sigma->0) = -48.49195918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.4406987E+00 (-0.7375478E-01)
number of electron 50.0000023 magnetization 3.7179634
augmentation part 0.4326174 magnetization -1.3632779
Broyden mixing:
rms(total) = 0.12788E+01 rms(broyden)= 0.12779E+01
rms(prec ) = 0.17986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.4755 1.4755 1.0653 1.0653 1.4008 0.6841 0.6841 1.0359 1.0359 1.1380
0.1940 0.1940 0.9199 0.9199 0.8341 0.8341 0.9085 0.9085 0.9241 0.2005
0.2005 0.0119 0.2151 0.2151 0.0521 0.4684 0.4684 0.2723 0.2723 0.2098
0.6581 0.6581 0.2780 0.4474 0.4474 0.7081 0.7081 0.5923 0.5923 0.6434
0.5917 0.4387 0.4387 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.88836469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.40658893
PAW double counting = 1962.00650489 -1932.64626178
entropy T*S EENTRO = -0.03737733
eigenvalues EBANDS = -447.95971315
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.05428789 eV
energy without entropy = -48.01691056 energy(sigma->0) = -48.04182878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.9474325E+00 (-0.2937678E+00)
number of electron 50.0000024 magnetization 3.9581748
augmentation part 0.5003413 magnetization 0.3708395
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10032E+01
rms(prec ) = 0.14326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.8313 1.4515 1.4515 0.9445 0.9445 1.2192 0.3444 0.3444 0.1156 0.8942
0.8942 1.0055 1.0055 0.9279 0.9279 0.7997 0.7997 0.0450 0.3999 0.3999
0.2038 0.2038 0.0558 0.7630 0.7630 0.4047 0.4047 0.7183 0.5913 0.5913
0.6007 0.6007 0.2530 0.5835 0.4718 0.4718 0.3853 0.3853 0.4188 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.27962360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.35298781
PAW double counting = 1966.65160403 -1937.27446223
entropy T*S EENTRO = 0.00946748
eigenvalues EBANDS = -449.52602916
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.00172044 eV
energy without entropy = -49.01118792 energy(sigma->0) = -49.00487626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8653050E+01 (-0.5876199E+01)
number of electron 50.0000027 magnetization 2.8786009
augmentation part 0.3432055 magnetization -1.7272875
Broyden mixing:
rms(total) = 0.14492E+01 rms(broyden)= 0.14448E+01
rms(prec ) = 0.21382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
1.8152 1.4274 1.4274 0.9738 0.9738 1.1721 1.1721 0.2949 0.2949 0.1140
0.8919 0.8919 1.0147 0.0476 0.3914 0.3914 0.1888 0.1888 0.0498 0.8700
0.8700 0.7724 0.7724 0.7979 0.7979 0.4061 0.4061 0.8145 0.1575 0.6531
0.6531 0.3477 0.3477 0.4330 0.4330 0.5986 0.5986 0.5530 0.5530 0.5817
0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.49898970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.54192603
PAW double counting = 1969.48434872 -1940.03758368
entropy T*S EENTRO = -0.04199700
eigenvalues EBANDS = -449.16681013
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.65477053 eV
energy without entropy = -57.61277353 energy(sigma->0) = -57.64077153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.4251880E+01 (-0.1439287E+01)
number of electron 50.0000027 magnetization 2.5496318
augmentation part 0.3478540 magnetization -2.0157734
Broyden mixing:
rms(total) = 0.13866E+01 rms(broyden)= 0.13864E+01
rms(prec ) = 0.20477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.6586 1.6586 1.4234 1.4234 0.9637 0.9637 1.2314 0.1208 0.2025 0.2025
0.9403 0.9403 0.0438 0.2533 0.2533 0.7350 0.7350 0.4101 0.4101 0.0511
0.3975 0.3975 0.8921 0.8667 0.8667 0.7917 0.7917 0.1413 0.8137 0.6737
0.6737 0.3288 0.3288 0.4262 0.4262 0.4010 0.5893 0.5893 0.5495 0.5495
0.5784 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.90708995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.96280952
PAW double counting = 1992.05649090 -1962.65821482
entropy T*S EENTRO = -0.02500852
eigenvalues EBANDS = -449.39997258
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.90665022 eV
energy without entropy = -61.88164170 energy(sigma->0) = -61.89831405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5930567E+00 (-0.4714102E+00)
number of electron 50.0000028 magnetization 2.6828073
augmentation part 0.3498756 magnetization -1.2314391
Broyden mixing:
rms(total) = 0.11821E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.17586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
1.6247 1.6247 1.4267 1.4267 0.9735 0.9735 1.1501 0.3352 0.3352 0.1182
0.9362 0.9362 0.9516 0.9516 0.9261 0.7284 0.7284 0.0445 0.4901 0.4901
0.2653 0.2653 0.0539 0.3566 0.3566 0.7489 0.7489 0.6947 0.6947 0.1474
0.2645 0.3141 0.3141 0.7140 0.4322 0.4322 0.4027 0.5851 0.5851 0.5332
0.5332 0.5888 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.59996564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.82581655
PAW double counting = 1998.47852851 -1969.07244403
entropy T*S EENTRO = -0.06453629
eigenvalues EBANDS = -447.94532788
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.31359354 eV
energy without entropy = -61.24905725 energy(sigma->0) = -61.29208144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2238689E+01 (-0.1677017E+00)
number of electron 50.0000029 magnetization 2.6495982
augmentation part 0.3423638 magnetization -1.1247683
Broyden mixing:
rms(total) = 0.11547E+01 rms(broyden)= 0.11545E+01
rms(prec ) = 0.17202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.6440 1.6440 1.4563 1.4563 0.9762 0.9762 0.5339 0.5339 1.1286 0.9549
0.9549 0.9495 0.9495 0.0932 0.0932 0.5489 0.5489 0.6901 0.6901 0.2629
0.2629 0.8970 0.0122 0.0497 0.3509 0.3509 0.7231 0.7231 0.1476 0.6916
0.6916 0.7131 0.6356 0.6356 0.3693 0.3693 0.4277 0.4277 0.3577 0.3970
0.5243 0.5243 0.5867 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1220.62286070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.56420496
PAW double counting = 1998.24388794 -1968.83426224
entropy T*S EENTRO = -0.05947504
eigenvalues EBANDS = -446.43073453
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07490438 eV
energy without entropy = -59.01542934 energy(sigma->0) = -59.05507937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.8642401E+00 (-0.2523789E-01)
number of electron 50.0000029 magnetization 2.7941965
augmentation part 0.3438964 magnetization -0.9140744
Broyden mixing:
rms(total) = 0.11559E+01 rms(broyden)= 0.11559E+01
rms(prec ) = 0.17187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
1.5810 1.5810 0.6978 0.6978 1.4974 1.4974 0.9836 0.9836 0.9137 0.9137
0.7233 0.7233 0.5530 0.5530 0.9766 0.3518 0.3518 0.0443 0.0443 0.0463
0.0463 0.3312 0.3312 0.1502 0.1502 0.8078 0.8078 0.7261 0.7261 0.6629
0.6629 0.5554 0.5554 0.5897 0.4514 0.4514 0.4592 0.4592 0.4433 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1220.50592759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.97043523
PAW double counting = 1998.92789671 -1969.52076511
entropy T*S EENTRO = -0.06179864
eigenvalues EBANDS = -446.81332026
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93914444 eV
energy without entropy = -59.87734580 energy(sigma->0) = -59.91854489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2098362E+01 (-0.5431125E+00)
number of electron 50.0000027 magnetization 2.6602055
augmentation part 0.3770028 magnetization -0.0667381
Broyden mixing:
rms(total) = 0.11403E+01 rms(broyden)= 0.11402E+01
rms(prec ) = 0.16940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.5991 1.5991 1.4969 1.4969 0.6325 0.6325 0.6292 0.6292 1.0155 1.0155
0.7675 0.7675 0.8755 0.8755 0.9823 0.3448 0.3448 0.0772 0.8760 0.8760
0.0149 0.1120 0.1120 0.0836 0.3129 0.3129 0.1468 0.7625 0.7625 0.6404
0.6404 0.4136 0.4136 0.5464 0.5464 0.4615 0.4615 0.5895 0.5198 0.5198
0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.15731472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.95851693
PAW double counting = 1993.57114155 -1964.26324881
entropy T*S EENTRO = -0.04363146
eigenvalues EBANDS = -450.16730494
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03750623 eV
energy without entropy = -61.99387477 energy(sigma->0) = -62.02296241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.5266065E+01 (-0.5377772E+00)
number of electron 50.0000028 magnetization 2.0258046
augmentation part 0.3856243 magnetization 0.1606721
Broyden mixing:
rms(total) = 0.11475E+01 rms(broyden)= 0.11474E+01
rms(prec ) = 0.16660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
1.5203 1.5203 1.5412 1.5412 0.5888 0.5888 0.8383 0.8383 0.6484 0.6484
0.9509 0.9509 0.9616 0.9616 0.3706 0.3706 0.9800 0.9033 0.9033 0.0722
0.0300 0.0300 0.0899 0.0899 0.1584 0.3092 0.3092 0.4955 0.4955 0.7580
0.7580 0.6410 0.6410 0.4113 0.4113 0.6096 0.5589 0.5589 0.4278 0.4278
0.5219 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.30877673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.65591962
PAW double counting = 1992.05080936 -1962.72386318
entropy T*S EENTRO = 0.03138000
eigenvalues EBANDS = -449.54124569
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.77144139 eV
energy without entropy = -56.80282138 energy(sigma->0) = -56.78190139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.8266736E+00 (-0.2211012E+00)
number of electron 50.0000031 magnetization 1.9661981
augmentation part 0.4466797 magnetization 0.3570294
Broyden mixing:
rms(total) = 0.92134E+00 rms(broyden)= 0.92084E+00
rms(prec ) = 0.13451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
1.5340 1.5340 1.5386 1.5386 0.6191 0.6191 0.9520 0.9520 0.6326 0.6326
0.8935 0.8935 0.9641 0.9641 0.9566 0.9566 0.3652 0.3652 0.8543 0.8543
0.5838 0.5838 0.0669 0.3418 0.3418 0.0132 0.0054 0.0651 0.1013 0.1766
0.6579 0.6579 0.6120 0.6120 0.6279 0.6279 0.3811 0.3811 0.4499 0.4499
0.5452 0.4845 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.72511691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.32256933
PAW double counting = 1988.88176348 -1959.55628576
entropy T*S EENTRO = 0.05920905
eigenvalues EBANDS = -450.64458939
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.59811497 eV
energy without entropy = -57.65732402 energy(sigma->0) = -57.61785132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1934405E+01 (-0.8342684E-01)
number of electron 50.0000032 magnetization 1.8502293
augmentation part 0.5219277 magnetization 0.4036051
Broyden mixing:
rms(total) = 0.70917E+00 rms(broyden)= 0.70833E+00
rms(prec ) = 0.97153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
1.6083 1.6083 1.5767 1.5767 0.6242 0.6242 0.9924 0.9924 0.6595 0.6595
0.9140 0.9140 0.9498 0.9498 0.9756 0.9756 0.3381 0.3381 0.0704 0.8336
0.8336 0.5543 0.5543 0.3854 0.3854 0.0286 0.0976 0.0976 0.2102 0.2102
0.1665 0.6575 0.6575 0.4709 0.4709 0.5984 0.5984 0.6146 0.6146 0.3272
0.5444 0.4607 0.4607 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.46190472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.71412293
PAW double counting = 1985.95169408 -1956.61706377
entropy T*S EENTRO = 0.01016087
eigenvalues EBANDS = -450.32505425
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.66370962 eV
energy without entropy = -55.67387049 energy(sigma->0) = -55.66709658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5202816E+01 (-0.4141873E+00)
number of electron 50.0000034 magnetization 1.9228922
augmentation part 0.5255700 magnetization 0.4490330
Broyden mixing:
rms(total) = 0.64382E+00 rms(broyden)= 0.64286E+00
rms(prec ) = 0.10221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
1.5528 1.5528 1.4441 0.5882 0.5882 1.0495 1.0495 0.6222 0.6222 0.9718
0.9718 0.2835 0.2835 0.0290 0.8721 0.8520 0.8520 0.7519 0.7519 0.6592
0.6592 0.0465 0.2093 0.2093 0.1450 0.4877 0.4877 0.6646 0.6646 0.5736
0.5736 0.5904 0.5904 0.3921 0.3921 0.6096 0.3641 0.4208 0.4964 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.87686578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.86752915
PAW double counting = 1980.99640232 -1951.63918915
entropy T*S EENTRO = 0.01785641
eigenvalues EBANDS = -452.29659349
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86652531 eV
energy without entropy = -60.88438172 energy(sigma->0) = -60.87247745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3864916E+01 (-0.3545605E+00)
number of electron 50.0000032 magnetization 2.1111256
augmentation part 0.4851714 magnetization 0.8819307
Broyden mixing:
rms(total) = 0.71402E+00 rms(broyden)= 0.71369E+00
rms(prec ) = 0.11118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.6105 1.6105 0.5980 0.5980 1.2910 0.9555 0.9555 0.6219 0.6219 1.0160
1.0160 0.9828 0.9828 0.0229 0.3294 0.3294 0.1533 0.1533 0.7334 0.7334
0.0484 0.1786 0.1786 0.5805 0.5805 0.6580 0.6580 0.7084 0.7084 0.3881
0.3881 0.6874 0.6540 0.6540 0.5640 0.5640 0.3620 0.5305 0.5305 0.4483
0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.27572199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.16909330
PAW double counting = 1982.61621500 -1953.28549483
entropy T*S EENTRO = 0.01194166
eigenvalues EBANDS = -454.03180954
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.73144117 eV
energy without entropy = -64.74338282 energy(sigma->0) = -64.73542172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1892870E+01 (-0.1367795E+00)
number of electron 50.0000032 magnetization 2.0950622
augmentation part 0.5442646 magnetization 0.2858204
Broyden mixing:
rms(total) = 0.63520E+00 rms(broyden)= 0.63472E+00
rms(prec ) = 0.83016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
1.6231 1.6231 1.1285 1.1285 0.5545 0.5545 1.2860 0.6677 0.6677 1.0062
1.0062 0.8852 0.8852 0.1122 0.1122 0.9743 0.9743 0.4134 0.4134 0.6301
0.6301 0.0542 0.1249 0.1987 0.1987 0.5574 0.5574 0.2261 0.6768 0.6768
0.3898 0.3898 0.7077 0.6415 0.6415 0.5614 0.5614 0.5446 0.5446 0.4657
0.4657 0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.72029629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.69215632
PAW double counting = 1985.29163117 -1955.95198357
entropy T*S EENTRO = 0.02932030
eigenvalues EBANDS = -453.24373455
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.83857138 eV
energy without entropy = -62.86789168 energy(sigma->0) = -62.84834481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1132596E+01 (-0.1461407E+00)
number of electron 50.0000032 magnetization 2.0943754
augmentation part 0.5093988 magnetization -0.9181638
Broyden mixing:
rms(total) = 0.72191E+00 rms(broyden)= 0.72156E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.6450 1.6450 1.3065 1.0775 1.0775 0.4318 0.4850 0.4850 1.0523 1.0523
0.6760 0.6760 0.8865 0.8865 0.9215 0.9215 0.4455 0.4455 0.0433 0.1996
0.1996 0.0411 0.6000 0.6000 0.5025 0.5025 0.1746 0.1746 0.6930 0.6930
0.7317 0.3513 0.3513 0.4363 0.4363 0.6461 0.6461 0.5608 0.5608 0.5863
0.5146 0.4478 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.61772995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.83363165
PAW double counting = 1976.94730904 -1947.60591999
entropy T*S EENTRO = 0.01752404
eigenvalues EBANDS = -453.61031763
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.97116760 eV
energy without entropy = -63.98869164 energy(sigma->0) = -63.97700895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3207287E-01 (-0.7423554E-02)
number of electron 50.0000032 magnetization 2.0882742
augmentation part 0.5179143 magnetization -0.8499044
Broyden mixing:
rms(total) = 0.70760E+00 rms(broyden)= 0.70759E+00
rms(prec ) = 0.97824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
1.6191 1.6191 1.0651 1.0651 1.3043 0.4814 0.4814 0.2750 0.6902 0.6902
1.0767 1.0767 0.8809 0.8809 0.1018 0.1018 0.9040 0.9040 0.4466 0.4466
0.5751 0.5751 0.0541 0.2013 0.2013 0.1729 0.1729 0.5402 0.5402 0.7778
0.7008 0.7008 0.6727 0.6727 0.3155 0.3155 0.4784 0.4784 0.5572 0.5572
0.5300 0.4802 0.4802 0.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.65020979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.79970258
PAW double counting = 1977.17487436 -1947.83376947
entropy T*S EENTRO = 0.01597677
eigenvalues EBANDS = -453.57415015
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.00324048 eV
energy without entropy = -64.01921724 energy(sigma->0) = -64.00856606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3001067E-01 (-0.4401496E-03)
number of electron 50.0000032 magnetization 2.7003517
augmentation part 0.5194331 magnetization -0.1925192
Broyden mixing:
rms(total) = 0.70363E+00 rms(broyden)= 0.70363E+00
rms(prec ) = 0.96824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
1.5693 1.2868 1.2868 0.4335 1.2184 0.7279 0.7279 1.0187 1.0187 0.2529
0.2529 0.7489 0.7489 0.8897 0.7613 0.7613 0.2862 0.2862 0.7694 0.7694
0.0042 0.0236 0.4162 0.4162 0.5668 0.5668 0.2695 0.2695 0.1306 0.6992
0.4573 0.4573 0.3013 0.6172 0.6172 0.4980 0.4980 0.4499 0.4499 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.64464725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.81863101
PAW double counting = 1977.00999560 -1947.66943255
entropy T*S EENTRO = 0.01435231
eigenvalues EBANDS = -453.56646417
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.97322981 eV
energy without entropy = -63.98758212 energy(sigma->0) = -63.97801391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1303774E+00 (-0.6496129E+00)
number of electron 50.0000029 magnetization 2.8832557
augmentation part 0.4231747 magnetization 0.6136170
Broyden mixing:
rms(total) = 0.96889E+00 rms(broyden)= 0.96600E+00
rms(prec ) = 0.14539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.4645 1.3706 1.3706 1.0598 1.0598 1.1106 0.2931 0.8520 0.8520 0.6150
0.6150 0.9450 0.7727 0.7727 0.2448 0.2448 0.3829 0.3829 0.0209 0.2118
0.2118 0.0408 0.4583 0.4583 0.8004 0.8004 0.5661 0.5661 0.1592 0.2844
0.2844 0.4319 0.4319 0.6336 0.6336 0.5859 0.5859 0.5261 0.5261 0.4163
0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.68633079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.27708841
PAW double counting = 1970.22440477 -1940.89011358
entropy T*S EENTRO = -0.00024781
eigenvalues EBANDS = -453.09274343
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.10360720 eV
energy without entropy = -64.10335939 energy(sigma->0) = -64.10352460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3040745E+01 (-0.7489286E+00)
number of electron 50.0000034 magnetization 3.1529633
augmentation part 0.5366998 magnetization -0.2867727
Broyden mixing:
rms(total) = 0.68996E+00 rms(broyden)= 0.68895E+00
rms(prec ) = 0.98576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5984
1.4523 1.4523 1.2633 1.0345 1.0345 0.3285 0.6753 0.6753 0.8812 0.8812
1.0193 1.0193 0.8486 0.8486 0.1474 0.1474 0.3944 0.3944 0.0146 0.2647
0.2647 0.0569 0.1076 0.8415 0.4327 0.4327 0.3442 0.3442 0.5074 0.5074
0.7484 0.7484 0.6710 0.6710 0.3242 0.3242 0.6054 0.5180 0.5180 0.4211
0.4831 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.62496240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.42338703
PAW double counting = 1961.01908629 -1931.67234697
entropy T*S EENTRO = 0.00655691
eigenvalues EBANDS = -452.27891807
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.06286198 eV
energy without entropy = -61.06941889 energy(sigma->0) = -61.06504761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.7065742E+00 (-0.8549728E-01)
number of electron 50.0000036 magnetization 2.9639617
augmentation part 0.5190634 magnetization -0.6372066
Broyden mixing:
rms(total) = 0.69263E+00 rms(broyden)= 0.69142E+00
rms(prec ) = 0.10532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.4141 1.3734 1.3734 1.1731 1.1731 0.3878 0.9217 0.9217 0.7320 0.7320
1.0277 1.0277 0.2170 0.2170 0.3171 0.3171 0.7668 0.7668 0.4109 0.4109
0.0263 0.0636 0.1285 0.1285 0.3762 0.3762 0.5211 0.5211 0.8107 0.7367
0.7367 0.6738 0.6738 0.5556 0.5556 0.4776 0.4776 0.2805 0.6048 0.3406
0.5154 0.4242 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.91904736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.25409021
PAW double counting = 1958.30059184 -1928.95199355
entropy T*S EENTRO = -0.02785976
eigenvalues EBANDS = -451.07640441
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35628781 eV
energy without entropy = -60.32842804 energy(sigma->0) = -60.34700122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1909370E-01 (-0.2153582E-01)
number of electron 50.0000036 magnetization 2.9387696
augmentation part 0.5329658 magnetization -0.5898673
Broyden mixing:
rms(total) = 0.70173E+00 rms(broyden)= 0.70167E+00
rms(prec ) = 0.10291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.4007 1.4007 1.3769 1.3769 1.3550 0.3978 0.8121 0.8121 0.3650 0.3650
0.8036 0.8036 0.2277 0.2277 0.4408 0.4408 0.9626 0.9626 0.9672 0.0221
0.0140 0.6572 0.6572 0.1970 0.1970 0.1800 0.4167 0.4167 0.7349 0.7349
0.5118 0.5118 0.7193 0.7193 0.6916 0.6916 0.2684 0.5138 0.5138 0.6040
0.3810 0.5132 0.5132 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.35717555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.17541707
PAW double counting = 1961.70713349 -1932.36081133
entropy T*S EENTRO = 0.00325830
eigenvalues EBANDS = -451.60753872
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37538151 eV
energy without entropy = -60.37863981 energy(sigma->0) = -60.37646761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7686317E-01 (-0.1220754E-02)
number of electron 50.0000036 magnetization 3.0703019
augmentation part 0.5383394 magnetization -0.3819690
Broyden mixing:
rms(total) = 0.68707E+00 rms(broyden)= 0.68706E+00
rms(prec ) = 0.10032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.5247 1.5247 0.5620 0.7253 0.7253 1.0961 1.0961 1.0750 0.8325 0.8325
0.2518 0.2518 0.1550 0.2927 0.2927 0.7724 0.7724 0.0279 0.4475 0.4475
0.0512 0.5424 0.5424 0.7906 0.7394 0.7394 0.1564 0.3578 0.3578 0.6459
0.6459 0.6480 0.3014 0.5307 0.5307 0.4187 0.4187 0.5283 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.28432072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.22855504
PAW double counting = 1960.41722708 -1931.07135370
entropy T*S EENTRO = -0.00068043
eigenvalues EBANDS = -451.65228084
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29851834 eV
energy without entropy = -60.29783791 energy(sigma->0) = -60.29829153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7790650E+00 (-0.5486372E-01)
number of electron 50.0000033 magnetization 3.0890225
augmentation part 0.4743327 magnetization -0.4276353
Broyden mixing:
rms(total) = 0.81196E+00 rms(broyden)= 0.81146E+00
rms(prec ) = 0.11989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.5324 1.5324 0.5913 0.7175 0.7175 1.1167 1.1167 0.9210 0.9210 0.2866
0.2866 0.1580 0.9112 0.9112 0.2083 0.2083 0.8927 0.7404 0.7404 0.5154
0.5154 0.0019 0.3958 0.3958 0.0952 0.0952 0.2756 0.2756 0.4886 0.4886
0.6454 0.6454 0.6566 0.6566 0.5042 0.5042 0.6025 0.6025 0.3906 0.4724
0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.37060619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.54389875
PAW double counting = 1969.55587374 -1940.20518465
entropy T*S EENTRO = -0.03566821
eigenvalues EBANDS = -451.63023198
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.07758330 eV
energy without entropy = -61.04191509 energy(sigma->0) = -61.06569390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1328421E+00 (-0.1522757E-01)
number of electron 50.0000031 magnetization 3.0714925
augmentation part 0.4574574 magnetization -0.0421371
Broyden mixing:
rms(total) = 0.84709E+00 rms(broyden)= 0.84697E+00
rms(prec ) = 0.12621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
1.5849 1.5849 0.5836 0.6737 0.6737 0.3029 0.3029 0.8884 0.8884 1.0719
1.0719 0.1858 0.9390 0.9390 0.7881 0.7881 0.5583 0.5583 0.1535 0.1535
0.2747 0.2747 0.0763 0.0763 0.8960 0.4240 0.4240 0.1807 0.2844 0.6806
0.6806 0.5829 0.5829 0.4705 0.4705 0.5543 0.5543 0.6371 0.6017 0.3894
0.5317 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.56328058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.50269102
PAW double counting = 1967.20760809 -1937.86110077
entropy T*S EENTRO = -0.05560531
eigenvalues EBANDS = -451.50507309
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21042540 eV
energy without entropy = -61.15482010 energy(sigma->0) = -61.19189030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7135529E+00 (-0.4282577E-01)
number of electron 50.0000032 magnetization 2.9882721
augmentation part 0.5135874 magnetization -0.5726336
Broyden mixing:
rms(total) = 0.73432E+00 rms(broyden)= 0.73383E+00
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
1.7253 1.7253 1.3726 1.3726 0.5180 0.4027 0.4027 0.5927 0.5927 1.0821
1.0821 0.1779 0.2032 0.2032 0.9166 0.9166 0.6647 0.6647 0.0002 0.4687
0.4687 0.7813 0.7813 0.0746 0.8070 0.1518 0.3191 0.3191 0.2659 0.5044
0.5044 0.6866 0.6866 0.6150 0.6150 0.6083 0.6083 0.5071 0.5071 0.3931
0.5098 0.5098 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.85466792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.09062962
PAW double counting = 1957.99617080 -1928.64904252
entropy T*S EENTRO = -0.03090785
eigenvalues EBANDS = -451.11338987
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49687252 eV
energy without entropy = -60.46596466 energy(sigma->0) = -60.48656990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.9045063E-01 (-0.3043837E-01)
number of electron 50.0000034 magnetization 2.9864362
augmentation part 0.5514880 magnetization -0.0237941
Broyden mixing:
rms(total) = 0.62836E+00 rms(broyden)= 0.62812E+00
rms(prec ) = 0.87401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.8360 1.8360 1.4992 1.4992 0.5473 0.6222 0.6222 1.0833 1.0833 0.2352
0.2352 0.1838 0.4257 0.4257 0.8857 0.8857 0.6689 0.6689 0.7541 0.7541
0.0079 0.3947 0.3947 0.0751 0.8262 0.1631 0.1631 0.4434 0.4434 0.6909
0.6909 0.6198 0.6198 0.6417 0.6417 0.4442 0.4442 0.3018 0.5038 0.5038
0.5119 0.5119 0.4480 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.94849737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.84046498
PAW double counting = 1962.06159044 -1932.71151329
entropy T*S EENTRO = -0.03433406
eigenvalues EBANDS = -451.85936908
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58732315 eV
energy without entropy = -60.55298909 energy(sigma->0) = -60.57587846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.9510042E-03 (-0.2073551E-02)
number of electron 50.0000033 magnetization 2.8956247
augmentation part 0.5546319 magnetization -0.1233017
Broyden mixing:
rms(total) = 0.63294E+00 rms(broyden)= 0.63292E+00
rms(prec ) = 0.87686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.8712 1.8712 1.3560 1.3560 0.6338 0.8291 0.8291 1.1474 0.2841 0.7470
0.7470 0.5900 0.5900 0.8643 0.8643 0.1688 0.1688 0.2836 0.2836 0.0150
0.0083 0.1036 0.1036 0.7795 0.7795 0.5272 0.5272 0.2736 0.2736 0.4409
0.4409 0.6063 0.6063 0.6612 0.6612 0.5762 0.5762 0.4102 0.4792 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.99949323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.84409523
PAW double counting = 1964.60914677 -1935.26063103
entropy T*S EENTRO = -0.03401549
eigenvalues EBANDS = -451.80980962
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58637214 eV
energy without entropy = -60.55235665 energy(sigma->0) = -60.57503365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2378197E+01 (-0.8063853E-01)
number of electron 50.0000034 magnetization 2.9990665
augmentation part 0.5800732 magnetization -0.0123837
Broyden mixing:
rms(total) = 0.60865E+00 rms(broyden)= 0.60841E+00
rms(prec ) = 0.86810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
1.9546 1.9546 0.6363 1.3151 1.3151 0.7655 0.7655 0.2898 1.1368 0.8116
0.8116 0.5860 0.5860 0.9082 0.9082 0.1459 0.1459 0.0224 0.0478 0.0864
0.0864 0.3203 0.3203 0.7822 0.7822 0.5228 0.5228 0.2670 0.2670 0.4127
0.4127 0.6236 0.6236 0.5022 0.5022 0.6704 0.6704 0.6224 0.4876 0.4876
0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.08880104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.61354288
PAW double counting = 1964.87812508 -1935.52149718
entropy T*S EENTRO = -0.01855608
eigenvalues EBANDS = -453.89171835
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.96456946 eV
energy without entropy = -62.94601337 energy(sigma->0) = -62.95838410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2419660E+00 (-0.5592387E-01)
number of electron 50.0000035 magnetization 2.9490560
augmentation part 0.5429996 magnetization -0.6687053
Broyden mixing:
rms(total) = 0.65812E+00 rms(broyden)= 0.65755E+00
rms(prec ) = 0.97018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
1.5964 1.5964 0.6749 1.3663 1.3663 0.9205 0.9205 0.4486 1.1830 0.8071
0.8071 0.6590 0.6590 0.9199 0.9199 0.8478 0.8179 0.8179 0.3057 0.3057
0.1489 0.1489 0.0259 0.0167 0.0429 0.1171 0.4119 0.4119 0.5747 0.5747
0.2771 0.3222 0.4130 0.4130 0.5549 0.5549 0.6120 0.6120 0.5422 0.5080
0.5080 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1212.39981237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.93146817
PAW double counting = 1976.33171318 -1946.96811991
entropy T*S EENTRO = -0.05536268
eigenvalues EBANDS = -454.62682506
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.72260343 eV
energy without entropy = -62.66724075 energy(sigma->0) = -62.70414920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6264776E+00 (-0.5866816E-01)
number of electron 50.0000035 magnetization 2.7207234
augmentation part 0.5401355 magnetization -0.5098166
Broyden mixing:
rms(total) = 0.65824E+00 rms(broyden)= 0.65753E+00
rms(prec ) = 0.97462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
1.0778 1.0778 0.6993 1.5698 1.5698 1.3666 1.3666 0.4073 1.0585 1.0585
0.6363 0.6363 0.9444 0.8680 0.8680 0.6398 0.6398 0.5106 0.5106 0.2914
0.2914 0.8407 0.0070 0.0893 0.0893 0.1142 0.1142 0.1018 0.7247 0.7247
0.2636 0.4427 0.4427 0.5488 0.5488 0.3304 0.6137 0.6137 0.4822 0.4822
0.5103 0.4896 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.53623037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.54884608
PAW double counting = 1974.50803417 -1945.13816453
entropy T*S EENTRO = -0.08007930
eigenvalues EBANDS = -455.46286706
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09612579 eV
energy without entropy = -62.01604648 energy(sigma->0) = -62.06943269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.7699428E-01 (-0.1560285E-01)
number of electron 50.0000035 magnetization 2.5817862
augmentation part 0.5517600 magnetization -0.1853007
Broyden mixing:
rms(total) = 0.62635E+00 rms(broyden)= 0.62627E+00
rms(prec ) = 0.90402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
1.8151 1.0378 1.4100 1.4100 1.0313 1.0313 1.0771 1.0771 0.3726 1.0716
1.0716 0.6539 0.6539 0.9296 0.8829 0.8829 0.6492 0.6492 0.5516 0.5516
0.2841 0.2841 0.0028 0.1223 0.1223 0.0833 0.0833 0.0614 0.7341 0.7341
0.5696 0.5696 0.6434 0.6434 0.2887 0.3925 0.3925 0.4896 0.4896 0.5354
0.3951 0.5056 0.4483 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.52346859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.62163240
PAW double counting = 1973.29667610 -1943.93096323
entropy T*S EENTRO = -0.07310894
eigenvalues EBANDS = -455.47423448
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01913151 eV
energy without entropy = -61.94602257 energy(sigma->0) = -61.99476186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3973368E-01 (-0.8136207E-02)
number of electron 50.0000036 magnetization 2.7340750
augmentation part 0.5631878 magnetization 0.2585654
Broyden mixing:
rms(total) = 0.63088E+00 rms(broyden)= 0.63082E+00
rms(prec ) = 0.90249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
0.8302 0.9050 0.9050 1.4638 1.4638 1.1521 1.1521 1.1871 1.1871 0.4059
0.4059 0.9876 0.9876 0.5196 0.5196 0.6498 0.6498 0.7528 0.7528 0.0919
0.8266 0.0241 0.1483 0.1483 0.0662 0.0662 0.0666 0.6494 0.6494 0.6661
0.2373 0.2965 0.5137 0.5137 0.5630 0.5630 0.4235 0.4235 0.4236 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1211.46847317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.68923479
PAW double counting = 1974.58231404 -1945.21536182
entropy T*S EENTRO = -0.05680133
eigenvalues EBANDS = -455.57464557
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.97939783 eV
energy without entropy = -61.92259650 energy(sigma->0) = -61.96046405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.7052198E+00 (-0.2311758E+00)
number of electron 50.0000030 magnetization 2.7726120
augmentation part 0.5026511 magnetization -0.8897155
Broyden mixing:
rms(total) = 0.89047E+00 rms(broyden)= 0.88954E+00
rms(prec ) = 0.12555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.1316 1.5104 1.5104 0.8829 0.8829 1.1378 1.1378 1.2706 1.2706 0.2737
0.2737 0.9661 0.9661 0.0878 0.5187 0.5187 0.6110 0.6110 0.7571 0.7571
0.8322 0.0153 0.1452 0.1452 0.0596 0.0596 0.1073 0.6725 0.6725 0.2608
0.2608 0.6903 0.5768 0.5768 0.4243 0.4243 0.4456 0.4456 0.5450 0.5450
0.5474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1213.55990842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.48406252
PAW double counting = 1948.59670996 -1919.25631946
entropy T*S EENTRO = -0.04972758
eigenvalues EBANDS = -453.96376988
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.68461762 eV
energy without entropy = -62.63489004 energy(sigma->0) = -62.66804176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8722347E+00 (-0.1479381E+00)
number of electron 50.0000029 magnetization 2.7119352
augmentation part 0.4504268 magnetization -0.6170203
Broyden mixing:
rms(total) = 0.98477E+00 rms(broyden)= 0.98445E+00
rms(prec ) = 0.14393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
1.3507 1.5289 1.5289 1.4309 1.1181 1.1181 0.7889 0.7889 1.1689 0.3022
0.3022 1.0215 1.0215 0.6730 0.6730 0.5177 0.5177 0.0738 0.1443 0.1443
0.0005 0.0401 0.0401 0.8477 0.7471 0.7471 0.1167 0.7137 0.7137 0.4845
0.4845 0.2732 0.6896 0.5689 0.5689 0.4314 0.4314 0.4316 0.5724 0.5724
0.4821 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.16692986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.79090385
PAW double counting = 1947.64786077 -1918.31386187
entropy T*S EENTRO = -0.04383535
eigenvalues EBANDS = -453.53532514
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55685236 eV
energy without entropy = -63.51301701 energy(sigma->0) = -63.54224058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5616471E+00 (-0.5959724E-01)
number of electron 50.0000029 magnetization 2.7113552
augmentation part 0.4376087 magnetization -0.4225622
Broyden mixing:
rms(total) = 0.98503E+00 rms(broyden)= 0.98498E+00
rms(prec ) = 0.14623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
1.6723 1.5218 1.5218 1.5950 1.0740 1.0740 0.6207 0.6207 0.3458 0.3458
1.1213 0.9766 0.9766 0.7549 0.7549 0.8875 0.8875 0.5054 0.5054 0.8436
0.5759 0.5759 0.0282 0.0509 0.0509 0.1272 0.1272 0.0633 0.0731 0.7140
0.7140 0.6897 0.5694 0.5694 0.2782 0.4518 0.4518 0.5629 0.5629 0.4879
0.4879 0.4120 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.49621873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.12690582
PAW double counting = 1945.77851288 -1916.45051614
entropy T*S EENTRO = -0.03934554
eigenvalues EBANDS = -452.97887880
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99520528 eV
energy without entropy = -62.95585974 energy(sigma->0) = -62.98209010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.5873423E+00 (-0.1475143E-01)
number of electron 50.0000029 magnetization 2.7120967
augmentation part 0.4242705 magnetization -0.3117261
Broyden mixing:
rms(total) = 0.10163E+01 rms(broyden)= 0.10162E+01
rms(prec ) = 0.15159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.7040 1.5631 1.5631 1.5602 0.8224 0.8224 1.0741 1.0741 1.1235 0.8516
0.8516 0.2635 0.2635 0.9406 0.9406 0.9645 0.9645 0.5095 0.5095 0.6522
0.6522 0.8393 0.0309 0.1341 0.1341 0.0244 0.0244 0.0428 0.1209 0.7141
0.7141 0.4141 0.4141 0.2826 0.5586 0.5586 0.6754 0.4199 0.4199 0.4230
0.5762 0.5762 0.5566 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.50737212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.75310385
PAW double counting = 1946.92895936 -1917.59704226
entropy T*S EENTRO = -0.03424561
eigenvalues EBANDS = -453.19028607
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.58254761 eV
energy without entropy = -63.54830200 energy(sigma->0) = -63.57113240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6479020E-02 (-0.4902641E-02)
number of electron 50.0000029 magnetization 3.0006870
augmentation part 0.4300158 magnetization -0.0485151
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10095E+01
rms(prec ) = 0.14972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
1.8621 1.8621 1.1612 1.1612 0.4937 0.8706 0.8706 1.1517 1.1517 1.0439
1.0439 0.1361 0.1361 0.4491 0.4491 0.9171 0.9171 0.5907 0.5907 0.8363
0.7428 0.7428 0.2142 0.2142 0.0504 0.0504 0.1379 0.1379 0.5843 0.5843
0.5771 0.5771 0.4552 0.4552 0.4096 0.4096 0.6600 0.6372 0.5203 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1214.44908957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.79276291
PAW double counting = 1947.48196799 -1918.14935901
entropy T*S EENTRO = -0.04298795
eigenvalues EBANDS = -453.27369819
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.57606859 eV
energy without entropy = -63.53308063 energy(sigma->0) = -63.56173927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3901576E+01 (-0.1419495E+01)
number of electron 50.0000031 magnetization 3.1200091
augmentation part 0.4521695 magnetization 0.1516046
Broyden mixing:
rms(total) = 0.90889E+00 rms(broyden)= 0.90854E+00
rms(prec ) = 0.14603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
1.2189 1.2189 1.8878 1.8878 1.3938 0.3860 0.8694 0.8694 1.0543 1.0543
1.1458 0.4941 0.4941 0.1267 0.1267 0.9391 0.9391 0.5704 0.5704 0.1865
0.1865 0.0493 0.0493 0.8747 0.1162 0.7382 0.7382 0.1915 0.5684 0.5684
0.4831 0.4831 0.6800 0.6800 0.5641 0.5641 0.4158 0.4158 0.5924 0.5190
0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.41051317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.57590902
PAW double counting = 1933.51792175 -1904.19338917
entropy T*S EENTRO = -0.01197989
eigenvalues EBANDS = -451.21677608
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67449232 eV
energy without entropy = -59.66251243 energy(sigma->0) = -59.67049902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.8830843E+00 (-0.2311209E+00)
number of electron 50.0000033 magnetization 3.1932001
augmentation part 0.4640835 magnetization 0.3821690
Broyden mixing:
rms(total) = 0.84731E+00 rms(broyden)= 0.84718E+00
rms(prec ) = 0.13777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
1.2289 1.2289 1.9957 1.9957 1.4312 0.7875 0.7875 1.0540 1.0540 0.2558
1.1165 0.5912 0.5912 0.1484 0.1484 0.9508 0.9508 0.1817 0.1817 0.0497
0.0497 0.0903 0.8669 0.5613 0.5613 0.5419 0.5419 0.7122 0.7122 0.2354
0.6941 0.6941 0.5006 0.5006 0.4039 0.4039 0.5376 0.5376 0.6667 0.6196
0.5174 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1215.71353764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.14997661
PAW double counting = 1930.99965236 -1901.66822319
entropy T*S EENTRO = -0.01822632
eigenvalues EBANDS = -450.60538507
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79140801 eV
energy without entropy = -58.77318170 energy(sigma->0) = -58.78533258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3889285E+00 (-0.5023842E-01)
number of electron 50.0000032 magnetization 3.3135379
augmentation part 0.4614501 magnetization 0.3839428
Broyden mixing:
rms(total) = 0.88424E+00 rms(broyden)= 0.88423E+00
rms(prec ) = 0.14161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.1229 2.1229 1.0783 1.0783 1.4350 0.8733 0.8733 1.0116 1.0116 0.2669
0.2669 0.1698 0.1698 0.9900 0.9900 1.0281 0.6132 0.6132 0.1693 0.1693
0.0387 0.0387 0.8896 0.0572 0.5756 0.5756 0.7656 0.7656 0.7391 0.7391
0.5074 0.5074 0.2753 0.2753 0.4244 0.4244 0.3855 0.6661 0.5417 0.5417
0.5170 0.5680 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.15489944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.50013696
PAW double counting = 1937.22008221 -1907.89409268
entropy T*S EENTRO = -0.00877886
eigenvalues EBANDS = -450.12926295
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.40247953 eV
energy without entropy = -58.39370067 energy(sigma->0) = -58.39955325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1561953E+01 (-0.9097946E-01)
number of electron 50.0000032 magnetization 3.7477984
augmentation part 0.4698323 magnetization 0.7268576
Broyden mixing:
rms(total) = 0.89297E+00 rms(broyden)= 0.89294E+00
rms(prec ) = 0.14166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.2917 2.2917 0.6304 0.6304 1.5191 0.8832 0.8832 0.6826 0.6826 1.1307
1.1307 0.9097 0.9097 0.1606 0.1606 1.0382 1.0382 0.1725 0.1725 0.0455
0.0455 0.0098 0.8948 0.8948 0.5418 0.5418 0.1852 0.1852 0.7582 0.7582
0.7391 0.7391 0.5859 0.5859 0.5057 0.5057 0.3804 0.3804 0.6665 0.6388
0.5427 0.5427 0.5175 0.5672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.21403063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.70899582
PAW double counting = 1924.69869131 -1895.38154309
entropy T*S EENTRO = 0.00734834
eigenvalues EBANDS = -448.72432342
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.84052644 eV
energy without entropy = -56.84787478 energy(sigma->0) = -56.84297589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3371898E+01 (-0.3599884E+00)
number of electron 50.0000029 magnetization 3.8778257
augmentation part 0.4129779 magnetization 0.1067376
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11727E+01
rms(prec ) = 0.17327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
2.3003 2.3003 0.9015 1.0391 1.0391 1.5179 1.2928 1.1781 1.1781 0.9756
0.9756 0.2046 0.1850 0.1850 0.6463 0.6463 0.0547 0.0389 0.0389 0.1434
0.1434 0.1915 0.8379 0.8379 0.3758 0.3758 0.6381 0.6381 0.5113 0.5113
0.7253 0.7253 0.6416 0.6416 0.6430 0.5889 0.5889 0.4243 0.4703 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.68747527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.55967561
PAW double counting = 1915.50742470 -1886.19952406
entropy T*S EENTRO = 0.03115386
eigenvalues EBANDS = -445.74421843
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.46862835 eV
energy without entropy = -53.49978221 energy(sigma->0) = -53.47901297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1133660E+02 (-0.1364826E+01)
number of electron 50.0000027 magnetization 3.8151961
augmentation part 0.3963959 magnetization -0.3143998
Broyden mixing:
rms(total) = 0.12420E+01 rms(broyden)= 0.12417E+01
rms(prec ) = 0.18367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.3133 2.3133 1.1424 1.0786 1.0786 1.5583 1.2923 1.0379 1.0379 1.1842
1.1842 0.2043 0.1887 0.1887 0.0335 0.0544 0.0544 0.0966 0.0966 0.5423
0.5423 0.8205 0.8205 0.5947 0.5947 0.2725 0.2725 0.7773 0.6034 0.6034
0.3440 0.6886 0.6886 0.5951 0.5951 0.6578 0.6054 0.6054 0.4268 0.4268
0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.13763939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.75412626
PAW double counting = 1924.08400528 -1894.77304662
entropy T*S EENTRO = -0.00854668
eigenvalues EBANDS = -450.78846592
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.80523185 eV
energy without entropy = -64.79668516 energy(sigma->0) = -64.80238295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.6296016E+00 (-0.2700455E+00)
number of electron 50.0000029 magnetization 3.7778339
augmentation part 0.4211423 magnetization -0.0140566
Broyden mixing:
rms(total) = 0.10874E+01 rms(broyden)= 0.10873E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.3264 2.3264 1.1618 1.1618 0.7522 1.5488 1.0528 1.0528 1.2586 1.1882
1.1882 0.2267 0.1643 0.1643 0.3192 0.3192 0.0383 0.0383 0.1358 0.1358
0.6242 0.6242 0.5227 0.5227 0.8615 0.7948 0.7948 0.2006 0.2324 0.5550
0.5550 0.6286 0.6286 0.7044 0.7044 0.6469 0.6356 0.5808 0.5808 0.4730
0.4730 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.74537430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.77977928
PAW double counting = 1928.87074332 -1899.54252212
entropy T*S EENTRO = -0.00492790
eigenvalues EBANDS = -451.59766380
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.17563030 eV
energy without entropy = -64.17070240 energy(sigma->0) = -64.17398766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.7977528E+00 (-0.1769133E+00)
number of electron 50.0000029 magnetization 3.7394830
augmentation part 0.4229221 magnetization 0.0579313
Broyden mixing:
rms(total) = 0.10365E+01 rms(broyden)= 0.10364E+01
rms(prec ) = 0.16045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.6155 2.6155 1.3353 1.3353 0.5887 1.5053 1.0918 1.0918 1.2584 1.1445
1.1445 0.2603 0.8689 0.8689 0.1742 0.1742 0.5970 0.5970 0.0588 0.0588
0.1145 0.1145 0.2767 0.2767 0.2303 0.5801 0.5801 0.8297 0.7764 0.7764
0.5681 0.5681 0.6319 0.6319 0.4360 0.4606 0.4606 0.6816 0.6816 0.6227
0.6227 0.6070 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.67571427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.19281007
PAW double counting = 1932.09742881 -1902.76423945
entropy T*S EENTRO = -0.01697130
eigenvalues EBANDS = -451.27552655
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.37787746 eV
energy without entropy = -63.36090616 energy(sigma->0) = -63.37222036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1061042E+01 (-0.1722116E+00)
number of electron 50.0000031 magnetization 3.7350799
augmentation part 0.4423958 magnetization 0.2266010
Broyden mixing:
rms(total) = 0.92101E+00 rms(broyden)= 0.92086E+00
rms(prec ) = 0.14792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.5277 2.5277 1.4375 1.4375 0.6272 1.2917 1.2917 1.6150 0.2844 1.0825
1.0825 1.1315 1.1315 0.1615 0.1615 0.1305 0.1305 0.0679 0.0679 0.3292
0.3292 0.6231 0.6231 0.2187 0.5027 0.5027 0.7852 0.7852 0.3073 0.5357
0.5357 0.7604 0.7604 0.7931 0.6525 0.6525 0.4030 0.6540 0.6540 0.5269
0.5269 0.5158 0.6191 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.61751909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.78163104
PAW double counting = 1932.45254463 -1903.11433736
entropy T*S EENTRO = -0.03052263
eigenvalues EBANDS = -450.85296750
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.31683567 eV
energy without entropy = -62.28631305 energy(sigma->0) = -62.30666146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4651132E+00 (-0.1499544E+00)
number of electron 50.0000030 magnetization 3.5292588
augmentation part 0.4254620 magnetization -0.2454692
Broyden mixing:
rms(total) = 0.99008E+00 rms(broyden)= 0.99005E+00
rms(prec ) = 0.15453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
2.1812 2.1812 0.7578 0.7578 0.9946 0.9946 1.1314 1.1314 0.3332 1.1758
1.1758 1.0376 1.0376 0.1032 0.1032 0.7959 0.7959 0.9062 0.9062 0.0934
0.0934 0.1302 0.1302 0.6885 0.6885 0.2650 0.6085 0.6085 0.3418 0.4327
0.4327 0.7531 0.5977 0.5977 0.4674 0.4674 0.6584 0.6584 0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.97446241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.86888082
PAW double counting = 1925.47714061 -1896.15044314
entropy T*S EENTRO = -0.02774268
eigenvalues EBANDS = -450.10943093
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85172250 eV
energy without entropy = -61.82397982 energy(sigma->0) = -61.84247494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1815774E+02 (-0.5104306E+01)
number of electron 50.0000028 magnetization 3.1845724
augmentation part 0.5255996 magnetization 0.4786233
Broyden mixing:
rms(total) = 0.10683E+01 rms(broyden)= 0.10659E+01
rms(prec ) = 0.14273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.1683 2.1683 0.7582 0.7582 0.9895 0.9895 1.1272 1.1272 1.2487 1.2487
0.3268 1.0023 1.0023 0.7807 0.7807 0.1015 0.1015 0.1037 0.1037 0.9155
0.9155 0.0545 0.1613 0.1913 0.6695 0.6695 0.3293 0.3293 0.5649 0.5649
0.7315 0.7315 0.6381 0.6381 0.6899 0.4121 0.4121 0.4732 0.4732 0.5777
0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.70993149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.58617483
PAW double counting = 1919.96853719 -1890.63217325
entropy T*S EENTRO = -0.01101859
eigenvalues EBANDS = -445.95990256
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.69397865 eV
energy without entropy = -43.68296005 energy(sigma->0) = -43.69030578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4035999E+01 (-0.5183795E+00)
number of electron 50.0000028 magnetization 3.1930144
augmentation part 0.5143890 magnetization 1.5333068
Broyden mixing:
rms(total) = 0.94744E+00 rms(broyden)= 0.94717E+00
rms(prec ) = 0.14254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
2.1698 2.1698 0.9714 0.9714 1.1251 1.1251 0.8625 0.8625 1.2370 1.2370
0.9894 0.9894 0.1639 0.1639 0.7887 0.7887 0.0949 0.0949 0.1177 0.1177
0.0468 0.8923 0.8923 0.1642 0.1937 0.6741 0.6741 0.4233 0.4233 0.5904
0.5904 0.7477 0.7477 0.6562 0.6562 0.6805 0.4190 0.4190 0.5638 0.5638
0.4711 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.13586203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.63527280
PAW double counting = 1934.70654905 -1905.35249814
entropy T*S EENTRO = -0.01995795
eigenvalues EBANDS = -447.62781705
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.72997810 eV
energy without entropy = -47.71002015 energy(sigma->0) = -47.72332545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9536903E+00 (-0.5290313E-01)
number of electron 50.0000028 magnetization 3.1040726
augmentation part 0.5264988 magnetization 1.5802771
Broyden mixing:
rms(total) = 0.93868E+00 rms(broyden)= 0.93862E+00
rms(prec ) = 0.13874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.1625 2.1625 0.9110 0.9110 1.1166 1.1166 0.8653 0.8653 1.2572 1.2572
0.2597 0.2597 0.9721 0.9721 0.7976 0.7976 0.0901 0.1250 0.1250 0.0210
0.2318 0.2318 0.9085 0.9085 0.1555 0.1555 0.4078 0.4078 0.6399 0.6399
0.6342 0.6342 0.7310 0.7310 0.6583 0.6583 0.6806 0.5488 0.5488 0.4351
0.4351 0.4737 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.20678582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.44123228
PAW double counting = 1929.90941229 -1900.55586617
entropy T*S EENTRO = -0.02023250
eigenvalues EBANDS = -447.40838314
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.77628782 eV
energy without entropy = -46.75605533 energy(sigma->0) = -46.76954366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1955479E+01 (-0.1175702E+00)
number of electron 50.0000028 magnetization 3.0617270
augmentation part 0.5333874 magnetization 1.6863718
Broyden mixing:
rms(total) = 0.92067E+00 rms(broyden)= 0.92064E+00
rms(prec ) = 0.13305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.1465 2.1465 1.0992 1.0992 0.7275 1.0623 1.0623 1.3786 1.1286 1.1286
1.2251 0.7425 0.7425 0.2486 0.2486 0.8812 0.8812 0.1118 0.1118 0.0500
0.1790 0.1790 0.1580 0.1580 0.8353 0.8353 0.4292 0.4292 0.6237 0.6237
0.6461 0.6461 0.7456 0.7456 0.6454 0.6454 0.6797 0.3456 0.5560 0.5560
0.4493 0.4493 0.4621 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1216.77027317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92154638
PAW double counting = 1929.43093240 -1900.07562396
entropy T*S EENTRO = -0.01857013
eigenvalues EBANDS = -447.28411391
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.73176716 eV
energy without entropy = -48.71319703 energy(sigma->0) = -48.72557711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5208797E+00 (-0.5542107E-01)
number of electron 50.0000029 magnetization 3.3554678
augmentation part 0.5425592 magnetization 2.1258876
Broyden mixing:
rms(total) = 0.90574E+00 rms(broyden)= 0.90574E+00
rms(prec ) = 0.12825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.1341 2.1341 1.2416 1.2416 0.6040 1.0967 1.0967 1.3578 1.1550 1.1550
0.7756 0.7756 0.3361 0.3361 0.1184 0.1184 0.1975 0.1975 0.8713 0.8713
0.9084 0.0137 0.0789 0.1229 0.3518 0.3518 0.6531 0.6531 0.7632 0.7632
0.5383 0.5383 0.4430 0.4430 0.4490 0.6142 0.6142 0.6489 0.6489 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1217.36064402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.65128243
PAW double counting = 1929.10529574 -1899.75705302
entropy T*S EENTRO = -0.00502796
eigenvalues EBANDS = -446.95083529
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.25264690 eV
energy without entropy = -49.24761894 energy(sigma->0) = -49.25097091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1448140E+01 (-0.2025708E+00)
number of electron 50.0000029 magnetization 3.3537355
augmentation part 0.5437335 magnetization 1.7208658
Broyden mixing:
rms(total) = 0.92919E+00 rms(broyden)= 0.92897E+00
rms(prec ) = 0.12869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.1736 2.1736 0.9149 1.2035 1.2035 1.4059 1.1076 1.1076 1.1775 1.1775
0.7836 0.7836 0.3148 0.3148 0.0968 0.0968 0.3207 0.3207 0.1081 0.1081
0.0191 0.8606 0.8606 0.9097 0.1128 0.3470 0.3470 0.6364 0.6364 0.7601
0.7601 0.5311 0.5311 0.4452 0.4452 0.6251 0.6251 0.4521 0.5542 0.6729
0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.85665867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.41134980
PAW double counting = 1923.15458064 -1893.82199666
entropy T*S EENTRO = 0.03475157
eigenvalues EBANDS = -444.79086885
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.80450694 eV
energy without entropy = -47.83925851 energy(sigma->0) = -47.81609080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1923589E+00 (-0.1223374E-01)
number of electron 50.0000029 magnetization 3.3521982
augmentation part 0.5413937 magnetization 1.7187750
Broyden mixing:
rms(total) = 0.92995E+00 rms(broyden)= 0.92993E+00
rms(prec ) = 0.12892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.2151 2.2151 1.2108 1.2108 0.7625 1.4060 1.0932 1.0932 1.2009 1.2009
0.8259 0.8259 0.5456 0.5456 0.1666 0.1666 0.0894 0.0894 0.0021 0.2310
0.2310 0.0948 0.9238 0.8530 0.8530 0.6485 0.6485 0.3466 0.3466 0.2724
0.7447 0.7447 0.5181 0.5181 0.4446 0.4446 0.6201 0.6201 0.6796 0.6796
0.5547 0.4545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.93815771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.24405467
PAW double counting = 1923.37939096 -1894.04815876
entropy T*S EENTRO = 0.03554613
eigenvalues EBANDS = -444.73387639
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.99686587 eV
energy without entropy = -48.03241199 energy(sigma->0) = -48.00871458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2052232E-01 (-0.5210657E-03)
number of electron 50.0000029 magnetization 3.3821506
augmentation part 0.5409955 magnetization 1.7495947
Broyden mixing:
rms(total) = 0.93033E+00 rms(broyden)= 0.93033E+00
rms(prec ) = 0.12898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.2008 2.2008 0.8053 1.2218 1.2218 1.4102 1.0563 1.0563 1.1975 1.1975
0.8965 0.8965 0.5721 0.5721 0.1981 0.1981 0.0862 0.0862 0.2318 0.2318
0.8770 0.8770 0.0272 0.0915 0.0915 0.6334 0.6334 0.8687 0.3705 0.3705
0.7601 0.7601 0.2197 0.5310 0.5310 0.6882 0.6272 0.6272 0.5922 0.5922
0.4420 0.4420 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.94519926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.22400820
PAW double counting = 1923.40200526 -1894.07094193
entropy T*S EENTRO = 0.03550170
eigenvalues EBANDS = -444.72709738
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.01738819 eV
energy without entropy = -48.05288989 energy(sigma->0) = -48.02922209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4187753E+00 (-0.2282749E-02)
number of electron 50.0000029 magnetization 3.1405425
augmentation part 0.5418008 magnetization 1.5044158
Broyden mixing:
rms(total) = 0.93064E+00 rms(broyden)= 0.93064E+00
rms(prec ) = 0.12883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
1.4672 2.1561 2.1561 1.2518 1.2518 1.0568 1.0568 1.3405 1.2795 1.2795
1.0454 1.0454 0.5493 0.5493 0.2371 0.2371 0.1202 0.1484 0.1484 0.0438
0.0438 0.2955 0.2955 0.1034 0.8079 0.8079 0.6351 0.6351 0.8176 0.7763
0.7763 0.4313 0.4313 0.3108 0.6922 0.6845 0.6251 0.6251 0.5004 0.5004
0.5492 0.4774 0.4774 0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.85111681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.58316690
PAW double counting = 1923.50857351 -1894.17762536
entropy T*S EENTRO = 0.03639122
eigenvalues EBANDS = -444.76233760
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.59861290 eV
energy without entropy = -47.63500413 energy(sigma->0) = -47.61074331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2831599E+01 (-0.1061244E+00)
number of electron 50.0000029 magnetization 2.5834176
augmentation part 0.5513194 magnetization 1.0768056
Broyden mixing:
rms(total) = 0.91177E+00 rms(broyden)= 0.91173E+00
rms(prec ) = 0.12529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1489 2.1489 1.3271 1.3271 1.3016 1.3016 1.2652 1.2652 1.1622 1.1622
0.2047 0.5056 0.5056 0.2571 0.2571 0.0366 0.0607 0.0607 0.1832 0.1832
0.5956 0.5956 0.7770 0.7770 0.8318 0.8318 0.6081 0.6081 0.2252 0.3633
0.3633 0.5926 0.5926 0.7603 0.4626 0.4626 0.6184 0.6184 0.6331 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.96073594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.15534235
PAW double counting = 1924.37272138 -1895.05658508
entropy T*S EENTRO = 0.03381869
eigenvalues EBANDS = -443.03910807
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.43021143 eV
energy without entropy = -50.46403012 energy(sigma->0) = -50.44148433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2319658E+01 (-0.1169262E+00)
number of electron 50.0000029 magnetization 2.5786577
augmentation part 0.5848563 magnetization 1.5781294
Broyden mixing:
rms(total) = 0.84311E+00 rms(broyden)= 0.84274E+00
rms(prec ) = 0.11868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
1.7592 1.7592 1.3356 1.3356 1.3479 1.3479 1.4695 1.4695 1.0976 1.0976
0.5376 0.5376 0.2285 0.2285 0.2524 0.2524 0.0433 0.0278 0.0761 0.0761
0.6110 0.6110 0.7921 0.7921 0.8419 0.8419 0.6212 0.6212 0.2034 0.3427
0.3427 0.6680 0.6680 0.5690 0.5690 0.6963 0.6246 0.6246 0.4483 0.5268
0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.41589523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.83986456
PAW double counting = 1926.47546265 -1897.13981054
entropy T*S EENTRO = -0.00152026
eigenvalues EBANDS = -445.57230621
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.74986980 eV
energy without entropy = -52.74834954 energy(sigma->0) = -52.74936304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1704465E+01 (-0.1368621E+00)
number of electron 50.0000029 magnetization 2.5849376
augmentation part 0.5848356 magnetization 1.3212415
Broyden mixing:
rms(total) = 0.88200E+00 rms(broyden)= 0.88192E+00
rms(prec ) = 0.12619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.9916 1.9916 1.2761 1.2761 1.3013 1.3013 1.4434 1.4434 0.2100 0.5528
0.5528 0.2447 0.2447 1.0848 1.0848 0.0513 0.0411 0.1799 0.1799 0.0837
0.8348 0.8348 0.7965 0.7965 0.6313 0.6313 0.5944 0.5944 0.7301 0.7301
0.2051 0.3289 0.5416 0.5416 0.6746 0.6746 0.4564 0.5749 0.5931 0.5931
0.5231 0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.92513516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.52275579
PAW double counting = 1924.24854861 -1894.92095401
entropy T*S EENTRO = -0.00377492
eigenvalues EBANDS = -443.03117993
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.04540437 eV
energy without entropy = -51.04162946 energy(sigma->0) = -51.04414607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1638389E+01 (-0.5140190E-01)
number of electron 50.0000029 magnetization 2.6512634
augmentation part 0.5895581 magnetization 1.3200016
Broyden mixing:
rms(total) = 0.85502E+00 rms(broyden)= 0.85501E+00
rms(prec ) = 0.11885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.0982 2.0982 1.2677 1.2677 1.2770 1.2770 1.4502 1.4502 0.3459 0.3041
0.3041 0.5568 0.5568 1.0707 1.0707 0.0409 0.0348 0.0012 0.2079 0.2079
0.0845 0.6006 0.6006 0.6772 0.6772 0.8058 0.8058 0.7429 0.7429 0.8332
0.8332 0.2289 0.3346 0.5224 0.5224 0.5237 0.5237 0.4561 0.6110 0.6110
0.5713 0.6797 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.25706857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.13147607
PAW double counting = 1923.63846656 -1894.30979291
entropy T*S EENTRO = 0.02014161
eigenvalues EBANDS = -443.97135146
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.68379345 eV
energy without entropy = -52.70393506 energy(sigma->0) = -52.69050732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3728317E+01 (-0.7231799E+00)
number of electron 50.0000029 magnetization 2.6949610
augmentation part 0.5678656 magnetization 0.6808939
Broyden mixing:
rms(total) = 0.94297E+00 rms(broyden)= 0.94288E+00
rms(prec ) = 0.15770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.3188 2.3188 1.3096 1.3096 1.1964 1.1964 1.2881 1.2881 0.3150 0.2058
0.3536 0.3536 1.0987 1.0987 0.5435 0.5435 0.0409 0.0825 0.0825 0.2158
0.2158 0.0951 0.8560 0.8560 0.6037 0.6037 0.6816 0.6816 0.7476 0.7476
0.3337 0.3337 0.8105 0.8105 0.5195 0.5195 0.4319 0.5693 0.5693 0.5955
0.5955 0.6767 0.6767 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.87378865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.92637794
PAW double counting = 1924.61273487 -1895.28404455
entropy T*S EENTRO = 0.05088961
eigenvalues EBANDS = -445.90861523
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.41211078 eV
energy without entropy = -56.46300039 energy(sigma->0) = -56.42907398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6055622E+00 (-0.1018293E+00)
number of electron 50.0000029 magnetization 2.9323654
augmentation part 0.5654399 magnetization 0.9596802
Broyden mixing:
rms(total) = 0.93156E+00 rms(broyden)= 0.93155E+00
rms(prec ) = 0.15639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.2018 2.2018 1.8218 1.2672 1.2672 1.2445 0.4343 0.4343 1.1024 1.1024
0.2682 0.5923 0.5923 0.7987 0.7987 0.9233 0.8488 0.7687 0.7687 0.0708
0.0476 0.3463 0.3463 0.0795 0.0795 0.1336 0.6211 0.6211 0.7117 0.7117
0.5467 0.5467 0.2155 0.2450 0.3629 0.3629 0.5614 0.5614 0.5229 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.71314074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.22138377
PAW double counting = 1924.34911091 -1895.02215412
entropy T*S EENTRO = 0.04693338
eigenvalues EBANDS = -445.75301703
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.80654861 eV
energy without entropy = -55.85348199 energy(sigma->0) = -55.82219307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1217697E+01 (-0.2509005E+00)
number of electron 50.0000029 magnetization 3.1198126
augmentation part 0.5707959 magnetization 1.1363977
Broyden mixing:
rms(total) = 0.94683E+00 rms(broyden)= 0.94679E+00
rms(prec ) = 0.15813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.2295 2.2295 1.3828 1.3828 1.9224 0.5124 0.5124 1.0741 1.0741 1.1081
0.2174 0.2174 0.5978 0.5978 0.8557 0.8557 0.9306 0.0255 0.3593 0.3593
0.0715 0.0715 0.7730 0.7730 0.8216 0.1145 0.6521 0.6521 0.7218 0.7218
0.5809 0.5809 0.6744 0.2063 0.4913 0.4913 0.3030 0.3030 0.3840 0.4957
0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.46005777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.50917392
PAW double counting = 1925.53681983 -1896.22672007
entropy T*S EENTRO = 0.04480008
eigenvalues EBANDS = -444.49259690
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.02424568 eV
energy without entropy = -57.06904577 energy(sigma->0) = -57.03917905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3387951E+01 (-0.1209628E+00)
number of electron 50.0000029 magnetization 3.1970464
augmentation part 0.5707305 magnetization 1.1744966
Broyden mixing:
rms(total) = 0.94318E+00 rms(broyden)= 0.94317E+00
rms(prec ) = 0.15754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.2060 2.2060 1.4725 1.4725 1.9306 0.3993 0.3993 1.0769 1.0769 0.3035
0.3035 1.1071 0.6209 0.6209 0.8291 0.8291 0.9498 0.0298 0.7387 0.7387
0.3642 0.3642 0.8017 0.7502 0.7502 0.6626 0.6626 0.0710 0.0710 0.0888
0.2012 0.2012 0.7108 0.6645 0.6645 0.2791 0.5003 0.5003 0.4058 0.4058
0.5165 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.39429786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.08810728
PAW double counting = 1923.71546300 -1894.39926806
entropy T*S EENTRO = 0.03239146
eigenvalues EBANDS = -443.74302602
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.63629496 eV
energy without entropy = -53.66868642 energy(sigma->0) = -53.64709211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1113936E+01 (-0.2663412E-01)
number of electron 50.0000029 magnetization 3.1990758
augmentation part 0.5737862 magnetization 1.1673919
Broyden mixing:
rms(total) = 0.94424E+00 rms(broyden)= 0.94423E+00
rms(prec ) = 0.15745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.1969 2.1969 1.5592 1.5592 1.9428 0.6156 0.6156 1.0756 1.0756 1.0859
0.8723 0.8723 0.3023 0.3023 0.9470 0.7765 0.7765 0.5710 0.5710 0.8236
0.8236 0.0535 0.0889 0.0889 0.3453 0.3453 0.0718 0.0718 0.6617 0.6617
0.6957 0.6957 0.1743 0.6706 0.6706 0.5089 0.5089 0.3204 0.3204 0.4377
0.4377 0.4831 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.29418791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.91081021
PAW double counting = 1922.75434204 -1893.43564570
entropy T*S EENTRO = 0.03099668
eigenvalues EBANDS = -443.55300990
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.52235934 eV
energy without entropy = -52.55335602 energy(sigma->0) = -52.53269157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2660948E-01 (-0.6423582E-03)
number of electron 50.0000029 magnetization 3.1672420
augmentation part 0.5737840 magnetization 1.1356299
Broyden mixing:
rms(total) = 0.94451E+00 rms(broyden)= 0.94451E+00
rms(prec ) = 0.15747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.2058 2.2058 1.5544 1.5544 1.9509 0.6073 0.6073 1.0699 1.0699 1.1036
0.8762 0.8762 0.9681 0.8302 0.8302 0.7645 0.7645 0.5885 0.5885 0.2969
0.2969 0.0990 0.0107 0.1191 0.1191 0.3496 0.3496 0.0741 0.0741 0.6716
0.6716 0.6714 0.6714 0.6701 0.6701 0.1715 0.5233 0.5233 0.3058 0.3242
0.4170 0.4170 0.4875 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.29230288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.93455774
PAW double counting = 1922.72924091 -1893.41043393
entropy T*S EENTRO = 0.03097855
eigenvalues EBANDS = -443.55212548
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.49574986 eV
energy without entropy = -52.52672841 energy(sigma->0) = -52.50607605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.8458815E+00 (-0.3463632E-02)
number of electron 50.0000029 magnetization 3.1750074
augmentation part 0.5732237 magnetization 1.1524084
Broyden mixing:
rms(total) = 0.94122E+00 rms(broyden)= 0.94122E+00
rms(prec ) = 0.15735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.0304 2.0304 1.5414 1.5414 1.7165 1.0639 1.0639 0.4947 0.4947 0.9076
0.9076 0.2650 0.8686 0.8686 0.2963 0.2963 0.6265 0.6265 0.4072 0.4072
0.6500 0.6500 0.7248 0.7248 0.0595 0.0595 0.0019 0.2388 0.2388 0.0994
0.2019 0.2019 0.4638 0.4638 0.6643 0.5696 0.5696 0.4670 0.4530 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1221.22123163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.22893832
PAW double counting = 1922.63306206 -1893.31350957
entropy T*S EENTRO = 0.03163967
eigenvalues EBANDS = -443.76486543
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.34163135 eV
energy without entropy = -53.37327101 energy(sigma->0) = -53.35217790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1594997E+01 (-0.3199133E+00)
number of electron 50.0000029 magnetization 2.5106987
augmentation part 0.5386765 magnetization 0.1918914
Broyden mixing:
rms(total) = 0.93160E+00 rms(broyden)= 0.93143E+00
rms(prec ) = 0.15259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
2.1409 2.1409 1.5284 1.5284 1.6217 1.0610 1.0610 0.5127 0.5127 0.2577
0.9980 0.3150 0.3150 0.8600 0.8600 0.6802 0.6802 0.3810 0.3810 0.8339
0.1411 0.1411 0.0170 0.0170 0.0392 0.5030 0.5030 0.7222 0.7222 0.6647
0.6647 0.1866 0.1866 0.5707 0.5707 0.2514 0.5868 0.3892 0.3892 0.5251
0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1224.27555845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.81356356
PAW double counting = 1926.20370521 -1896.89125191
entropy T*S EENTRO = -0.02803318
eigenvalues EBANDS = -440.82338885
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.93662839 eV
energy without entropy = -54.90859521 energy(sigma->0) = -54.92728400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2716801E+01 (-0.5103195E+00)
number of electron 50.0000031 magnetization 2.2796808
augmentation part 0.5316258 magnetization 0.1907895
Broyden mixing:
rms(total) = 0.72883E+00 rms(broyden)= 0.72850E+00
rms(prec ) = 0.11130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.2674 2.2674 1.5072 1.5072 1.4982 0.5847 0.5847 1.0458 1.0458 0.2913
1.0176 0.3103 0.3103 0.8754 0.8754 0.6601 0.6601 0.4025 0.4025 0.0026
0.1023 0.1023 0.5220 0.5220 0.1412 0.1412 0.1709 0.2556 0.2556 0.8169
0.7454 0.7454 0.5773 0.5773 0.6628 0.6628 0.5548 0.5548 0.3943 0.3943
0.4221 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1223.00435922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.21362459
PAW double counting = 1924.76123454 -1895.45251741
entropy T*S EENTRO = -0.06344031
eigenvalues EBANDS = -442.17230651
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.65342909 eV
energy without entropy = -57.58998878 energy(sigma->0) = -57.63228232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1417259E+01 (-0.2982036E+00)
number of electron 50.0000036 magnetization 1.9361334
augmentation part 0.6514674 magnetization 1.0113113
Broyden mixing:
rms(total) = 0.70941E+00 rms(broyden)= 0.70874E+00
rms(prec ) = 0.99548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0002 2.0002 1.3608 1.3608 1.5982 1.1075 1.1075 0.5068 0.5068 0.7142
0.7142 0.4099 0.4099 0.2231 0.8541 0.8541 0.8877 0.8877 0.5624 0.5624
0.0445 0.0445 0.1706 0.1706 0.3403 0.3403 0.5010 0.5010 0.1367 0.1367
0.1173 0.7361 0.7361 0.6595 0.6595 0.5264 0.5264 0.6140 0.6140 0.6164
0.3762 0.3762 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1220.51267915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.11215519
PAW double counting = 1923.72012817 -1894.39294192
entropy T*S EENTRO = -0.06092794
eigenvalues EBANDS = -444.16623936
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.23616978 eV
energy without entropy = -56.17524184 energy(sigma->0) = -56.21586046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.7303091E+01 (-0.1669892E+01)
number of electron 50.0000040 magnetization 1.8332944
augmentation part 0.5925828 magnetization 0.1349160
Broyden mixing:
rms(total) = 0.58974E+00 rms(broyden)= 0.58830E+00
rms(prec ) = 0.10540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0720 2.0720 1.7209 1.3537 1.3537 0.5110 0.5110 0.7855 0.7855 1.0334
1.0334 1.0955 0.3965 0.3965 0.1946 0.3903 0.3903 0.7468 0.7468 0.8008
0.8008 0.5429 0.5429 0.1751 0.1751 0.0002 0.0626 0.0626 0.5590 0.5590
0.7965 0.7605 0.6578 0.6578 0.0929 0.1792 0.1792 0.5293 0.5293 0.6080
0.5803 0.3806 0.3951 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1219.04328487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.08698032
PAW double counting = 1934.74374088 -1905.42993307
entropy T*S EENTRO = 0.01859519
eigenvalues EBANDS = -447.97969434
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53926066 eV
energy without entropy = -63.55785585 energy(sigma->0) = -63.54545906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.4138963E+00 (-0.3573473E+00)
number of electron 50.0000039 magnetization 1.4649304
augmentation part 0.5846098 magnetization -0.0984863
Broyden mixing:
rms(total) = 0.57216E+00 rms(broyden)= 0.57205E+00
rms(prec ) = 0.10448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
1.9544 1.7762 1.7762 1.0915 1.0915 0.5523 0.5523 1.1451 1.1451 0.5426
0.5426 0.7988 0.7988 0.3226 0.3226 0.1255 0.7897 0.7897 0.6936 0.6936
0.0674 0.1267 0.1267 0.0679 0.0679 0.2368 0.2368 0.4247 0.4247 0.3530
0.3530 0.6964 0.6588 0.6011 0.6011 0.5882 0.5882 0.5076 0.5076 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1218.14044056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.59773109
PAW double counting = 1932.90610381 -1903.58198223
entropy T*S EENTRO = 0.02274534
eigenvalues EBANDS = -448.82164964
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.95315695 eV
energy without entropy = -63.97590229 energy(sigma->0) = -63.96073873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1353633E+01 (-0.1440775E+01)
number of electron 50.0000039 magnetization 1.5843433
augmentation part 0.6099292 magnetization 1.0394269
Broyden mixing:
rms(total) = 0.52167E+00 rms(broyden)= 0.52133E+00
rms(prec ) = 0.75293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
1.9447 1.7698 1.7698 1.0994 1.0994 0.5632 0.5632 1.1378 1.1378 0.6354
0.6354 0.7889 0.7889 0.8389 0.8389 0.3308 0.3308 0.6804 0.6804 0.0848
0.0628 0.1287 0.1287 0.0824 0.0824 0.1051 0.2767 0.2767 0.4251 0.4251
0.7389 0.3475 0.3475 0.6252 0.6252 0.6020 0.6020 0.5802 0.5073 0.5073
0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1220.76807310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.86313260
PAW double counting = 1941.81347483 -1912.50070888
entropy T*S EENTRO = -0.01292624
eigenvalues EBANDS = -446.76602479
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.30679035 eV
energy without entropy = -65.29386411 energy(sigma->0) = -65.30248161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.8118988E+00 (-0.2686271E+00)
number of electron 50.0000038 magnetization 1.5824397
augmentation part 0.6050655 magnetization 0.5278095
Broyden mixing:
rms(total) = 0.47770E+00 rms(broyden)= 0.47752E+00
rms(prec ) = 0.67631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
1.9354 1.7258 1.7258 1.1073 1.1073 0.5239 0.5239 1.0931 1.0931 0.6288
0.6288 0.8244 0.8244 0.3262 0.3262 0.8516 0.8516 0.0968 0.0968 0.1221
0.1221 0.6553 0.6553 0.1694 0.1694 0.3356 0.3356 0.0939 0.1355 0.4371
0.4371 0.7191 0.6249 0.6249 0.6195 0.6195 0.6010 0.5062 0.5062 0.3398
0.3398 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -228.68597140
-Hartree energ DENC = -1220.28004448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.34357030
PAW double counting = 1941.87532170 -1912.55477455
entropy T*S EENTRO = -0.00485040
eigenvalues EBANDS = -446.93844937
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.49489157 eV
energy without entropy = -64.49004117 energy(sigma->0) = -64.49327477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 183) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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