vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 11:25:16
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 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 = 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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 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 0.530 0.571 0.263-
2 0.150 0.401 0.312- 6 1.45
3 0.908 0.969 0.763-
4 0.491 0.680 0.823-
5 0.166 0.097 0.114-
6 0.077 0.453 0.197- 2 1.45
7 0.454 0.691 0.157-
8 0.084 0.274 0.520-
9 0.745 0.080 0.777-
10 0.101 0.073 0.687-
11 0.946 0.854 0.563-
12 0.731 0.250 0.523-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The constrained 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.529992360 0.570533900 0.262873590
0.149594770 0.401369230 0.311702540
0.908497220 0.968889360 0.763147180
0.490651540 0.679986760 0.823400060
0.166422080 0.097159020 0.113732250
0.076780430 0.453154920 0.197455740
0.453681120 0.690969550 0.156753050
0.084119500 0.274081570 0.519733980
0.744827990 0.079729020 0.776722250
0.100895670 0.073044720 0.686801530
0.945555600 0.853981480 0.562500280
0.730530050 0.249610070 0.523109480
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
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 26
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 2 8 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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
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= -0.229E-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 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 27.0000 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 = 0.96E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.491130 0.928100 3.281838 0.241208
Thomas-Fermi vector in A = 1.494349
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 12
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.52999236 0.57053390 0.26287359
0.14959477 0.40136923 0.31170254
0.90849722 0.96888936 0.76314718
0.49065154 0.67998676 0.82340006
0.16642208 0.09715902 0.11373225
0.07678043 0.45315492 0.19745574
0.45368112 0.69096955 0.15675305
0.08411950 0.27408157 0.51973398
0.74482799 0.07972902 0.77672225
0.10089567 0.07304472 0.68680153
0.94555560 0.85398148 0.56250028
0.73053005 0.24961007 0.52310948
position of ions in cartesian coordinates (Angst):
5.29992360 5.70533900 2.62873590
1.49594770 4.01369230 3.11702540
9.08497220 9.68889360 7.63147180
4.90651540 6.79986760 8.23400060
1.66422080 0.97159020 1.13732250
0.76780430 4.53154920 1.97455740
4.53681120 6.90969550 1.56753050
0.84119500 2.74081570 5.19733980
7.44827990 0.79729020 7.76722250
1.00895670 0.73044720 6.86801530
9.45555600 8.53981480 5.62500280
7.30530050 2.49610070 5.23109480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 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 70 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 168558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1230. kBytes
fftplans : 17620. kBytes
grid : 58880. kBytes
one-center: 73. kBytes
wavefun : 60755. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 27.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2283
Maximum index for augmentation-charges 2039 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1333603E+03 (-0.6109134E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -569.77965936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.55000759
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00873175
eigenvalues EBANDS = -111.88122476
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.36033945 eV
energy without entropy = 133.36907120 energy(sigma->0) = 133.36325003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1155880E+03 (-0.1093557E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -569.77965936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.55000759
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.02137890
eigenvalues EBANDS = -227.45661160
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.77230546 eV
energy without entropy = 17.79368436 energy(sigma->0) = 17.77943176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4016621E+02 (-0.3617533E+02)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -569.77965936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.55000759
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.06809150
eigenvalues EBANDS = -267.57610747
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.39390301 eV
energy without entropy = -22.32581151 energy(sigma->0) = -22.37120584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) :-0.2010808E+01 (-0.1939903E+01)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -569.77965936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.55000759
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.11649758
eigenvalues EBANDS = -269.53850932
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.40471095 eV
energy without entropy = -24.28821336 energy(sigma->0) = -24.36587842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3815636E-01 (-0.3810275E-01)
number of electron 27.0000068 magnetization 10.3451122
augmentation part 0.8126137 magnetization 2.2448827
Broyden mixing:
rms(total) = 0.16719E+01 rms(broyden)= 0.16713E+01
rms(prec ) = 0.27447E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -569.77965936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.55000759
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.11658340
eigenvalues EBANDS = -269.57657986
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44286731 eV
energy without entropy = -24.32628391 energy(sigma->0) = -24.40400617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1156437E+02 (-0.1183524E+02)
number of electron 26.9999963 magnetization 9.7827481
augmentation part -0.9824336 magnetization 3.5683167
Broyden mixing:
rms(total) = 0.36395E+01 rms(broyden)= 0.36378E+01
rms(prec ) = 0.61195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -634.92529829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.49594984
PAW double counting = 905.52008715 -873.74609833
entropy T*S EENTRO = -0.04606676
eigenvalues EBANDS = -224.63265446
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.00723788 eV
energy without entropy = -35.96117112 energy(sigma->0) = -35.99188230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.1783287E+02 (-0.9774873E+01)
number of electron 27.0000048 magnetization 9.5992121
augmentation part 0.4246959 magnetization 2.9536871
Broyden mixing:
rms(total) = 0.13483E+01 rms(broyden)= 0.13451E+01
rms(prec ) = 0.16948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2609
0.3850 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -592.05421536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83751345
PAW double counting = 852.36058680 -820.34129272
entropy T*S EENTRO = 0.02515390
eigenvalues EBANDS = -246.32895959
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.17437055 eV
energy without entropy = -18.19952445 energy(sigma->0) = -18.18275518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.5282564E+00 (-0.1846243E+00)
number of electron 27.0000047 magnetization 9.2168665
augmentation part 0.4397554 magnetization 2.4106479
Broyden mixing:
rms(total) = 0.12368E+01 rms(broyden)= 0.12366E+01
rms(prec ) = 0.15662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
0.5832 0.5832 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -592.94035893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.61344291
PAW double counting = 858.67394597 -826.65851750
entropy T*S EENTRO = 0.01919831
eigenvalues EBANDS = -245.73718067
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.70262694 eV
energy without entropy = -18.72182525 energy(sigma->0) = -18.70902638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1775934E+01 (-0.1013683E+00)
number of electron 27.0000046 magnetization 8.5203470
augmentation part 0.4250668 magnetization 1.7532797
Broyden mixing:
rms(total) = 0.91640E+00 rms(broyden)= 0.91638E+00
rms(prec ) = 0.12537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
0.9142 0.9142 0.2885 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.29647200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.94587519
PAW double counting = 876.72477989 -844.67947468
entropy T*S EENTRO = 0.01963715
eigenvalues EBANDS = -242.51974936
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.47856083 eV
energy without entropy = -20.49819799 energy(sigma->0) = -20.48510655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1769649E+01 (-0.4814830E+00)
number of electron 27.0000018 magnetization 8.4094584
augmentation part 0.0033584 magnetization 2.9964744
Broyden mixing:
rms(total) = 0.11756E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.16159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5138
0.9113 0.9113 0.2881 0.4520 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -604.13726010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.31793278
PAW double counting = 904.41534776 -872.33297555
entropy T*S EENTRO = -0.07384620
eigenvalues EBANDS = -236.76425191
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.24821026 eV
energy without entropy = -22.17436406 energy(sigma->0) = -22.22359486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1054
total energy-change (2. order) :-0.1181946E+00 (-0.2163362E-01)
number of electron 27.0000016 magnetization 8.5600055
augmentation part -0.0143200 magnetization 3.4897570
Broyden mixing:
rms(total) = 0.13409E+01 rms(broyden)= 0.13407E+01
rms(prec ) = 0.17753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4614
0.9245 0.9245 0.4074 0.2960 0.1209 0.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -604.22383016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.38752439
PAW double counting = 906.02485392 -873.92596613
entropy T*S EENTRO = -0.03878319
eigenvalues EBANDS = -236.91704666
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.36640486 eV
energy without entropy = -22.32762168 energy(sigma->0) = -22.35347713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1963367E+00 (-0.1456709E-01)
number of electron 27.0000025 magnetization 8.3091567
augmentation part 0.1168956 magnetization 2.0803297
Broyden mixing:
rms(total) = 0.71676E+00 rms(broyden)= 0.71474E+00
rms(prec ) = 0.10080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.9619 0.9619 0.3706 0.2733 0.3299 0.3299 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -603.22151168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.15017475
PAW double counting = 902.58875072 -870.49148536
entropy T*S EENTRO = -0.07158630
eigenvalues EBANDS = -237.45125321
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.17006811 eV
energy without entropy = -22.09848181 energy(sigma->0) = -22.14620601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4111182E+00 (-0.6577881E-01)
number of electron 27.0000035 magnetization 7.9380777
augmentation part 0.1662092 magnetization 1.2500256
Broyden mixing:
rms(total) = 0.65729E+00 rms(broyden)= 0.65523E+00
rms(prec ) = 0.80091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
0.9621 0.9621 0.3487 0.3487 0.3729 0.2876 0.1606 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.70585692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.75966491
PAW double counting = 895.48973210 -863.37113557
entropy T*S EENTRO = -0.03504687
eigenvalues EBANDS = -238.04538696
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.58118634 eV
energy without entropy = -22.54613947 energy(sigma->0) = -22.56950405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1010142E+01 (-0.3401729E+00)
number of electron 27.0000014 magnetization 7.9373692
augmentation part -0.0388684 magnetization 1.5756533
Broyden mixing:
rms(total) = 0.11030E+01 rms(broyden)= 0.10989E+01
rms(prec ) = 0.16402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4926
1.0018 1.0018 0.5053 0.5053 0.3570 0.3570 0.2502 0.3524 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.76593790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.53526417
PAW double counting = 893.81050911 -861.64114067
entropy T*S EENTRO = 0.00704722
eigenvalues EBANDS = -238.86391325
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.59132836 eV
energy without entropy = -23.59837557 energy(sigma->0) = -23.59367743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1249465E+00 (-0.3645361E-02)
number of electron 27.0000014 magnetization 7.9095824
augmentation part -0.0391173 magnetization 1.5234463
Broyden mixing:
rms(total) = 0.11023E+01 rms(broyden)= 0.11021E+01
rms(prec ) = 0.16431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
0.9994 0.9994 0.5083 0.5083 0.3590 0.3590 0.2528 0.2375 0.2375 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.78086145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.63068444
PAW double counting = 893.59355356 -861.42520578
entropy T*S EENTRO = 0.00931785
eigenvalues EBANDS = -238.82071346
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.46638188 eV
energy without entropy = -23.47569973 energy(sigma->0) = -23.46948783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1090
total energy-change (2. order) : 0.4298035E-01 (-0.5573147E-03)
number of electron 27.0000015 magnetization 7.4790462
augmentation part -0.0384655 magnetization 1.1342275
Broyden mixing:
rms(total) = 0.10935E+01 rms(broyden)= 0.10934E+01
rms(prec ) = 0.16351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5082
0.9996 0.9996 0.5985 0.5985 0.5275 0.5275 0.3543 0.3543 0.2635 0.2635
0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.69697400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.67579744
PAW double counting = 895.16994730 -862.99831591
entropy T*S EENTRO = 0.00842855
eigenvalues EBANDS = -238.90912788
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42340153 eV
energy without entropy = -23.43183009 energy(sigma->0) = -23.42621105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.9722123E-01 (-0.5668514E-01)
number of electron 27.0000014 magnetization 7.1412306
augmentation part -0.0065338 magnetization 1.6207578
Broyden mixing:
rms(total) = 0.90992E+00 rms(broyden)= 0.90983E+00
rms(prec ) = 0.14034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
0.7793 0.7793 0.9993 0.9993 0.5513 0.5513 0.3651 0.3651 0.2571 0.3792
0.3792 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -601.94631833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.73143681
PAW double counting = 909.28530690 -877.05575938
entropy T*S EENTRO = -0.03228135
eigenvalues EBANDS = -239.82985037
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.52062276 eV
energy without entropy = -23.48834141 energy(sigma->0) = -23.50986231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.1432469E-01 (-0.3146978E-01)
number of electron 27.0000014 magnetization 6.7044302
augmentation part 0.0671540 magnetization 1.9915451
Broyden mixing:
rms(total) = 0.69063E+00 rms(broyden)= 0.68975E+00
rms(prec ) = 0.10358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
0.9025 0.9025 1.1008 1.1008 0.7358 0.7358 0.5566 0.5566 0.4415 0.3636
0.3636 0.2582 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -601.59292617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.68454259
PAW double counting = 903.40458875 -871.17299271
entropy T*S EENTRO = -0.02150361
eigenvalues EBANDS = -240.16349926
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.53494744 eV
energy without entropy = -23.51344383 energy(sigma->0) = -23.52777957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9000242E+00 (-0.3628700E+00)
number of electron 27.0000017 magnetization 6.1886342
augmentation part -0.0275812 magnetization 1.5210679
Broyden mixing:
rms(total) = 0.97959E+00 rms(broyden)= 0.97895E+00
rms(prec ) = 0.15832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
0.9149 0.9149 1.0878 1.0878 0.7552 0.7552 0.5607 0.5607 0.4406 0.3632
0.3632 0.2582 0.1029 0.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.14780077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.36131670
PAW double counting = 886.70029334 -854.47356188
entropy T*S EENTRO = 0.02819078
eigenvalues EBANDS = -240.23025281
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.43497168 eV
energy without entropy = -24.46316246 energy(sigma->0) = -24.44436861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.9502739E+00 (-0.4008279E+00)
number of electron 27.0000017 magnetization 5.8631300
augmentation part -0.0252451 magnetization 1.1613520
Broyden mixing:
rms(total) = 0.95936E+00 rms(broyden)= 0.95925E+00
rms(prec ) = 0.15604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
1.0189 1.0189 1.0826 1.0826 0.7250 0.7250 0.6075 0.6075 0.3701 0.3701
0.4414 0.3626 0.3626 0.2582 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -602.86638286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.15438763
PAW double counting = 889.57584333 -857.32847894
entropy T*S EENTRO = 0.01980164
eigenvalues EBANDS = -239.36671156
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.48469779 eV
energy without entropy = -23.50449943 energy(sigma->0) = -23.49129834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2615646E+01 (-0.4532053E+00)
number of electron 27.0000018 magnetization 5.8486464
augmentation part -0.0215018 magnetization 1.1652581
Broyden mixing:
rms(total) = 0.97124E+00 rms(broyden)= 0.96988E+00
rms(prec ) = 0.15509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
0.9893 0.9893 1.0491 1.0491 0.7649 0.7649 0.6228 0.6228 0.4013 0.4013
0.4408 0.2581 0.3632 0.3632 0.1029 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -603.19241880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.85176925
PAW double counting = 897.00480588 -864.76297228
entropy T*S EENTRO = 0.03357442
eigenvalues EBANDS = -238.13065335
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.86905191 eV
energy without entropy = -20.90262633 energy(sigma->0) = -20.88024338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1022
total energy-change (2. order) :-0.8976383E-01 (-0.2858889E-01)
number of electron 27.0000017 magnetization 5.7731022
augmentation part -0.0154527 magnetization 1.0855012
Broyden mixing:
rms(total) = 0.97174E+00 rms(broyden)= 0.97170E+00
rms(prec ) = 0.15468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
0.9894 0.9894 1.0511 1.0511 0.7693 0.7693 0.6202 0.6202 0.4130 0.4130
0.4406 0.3632 0.3632 0.2582 0.1029 0.3322 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -603.28919290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.84728531
PAW double counting = 901.70154316 -869.45380002
entropy T*S EENTRO = 0.03367201
eigenvalues EBANDS = -238.12516625
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.95881574 eV
energy without entropy = -20.99248774 energy(sigma->0) = -20.97003974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.6792848E+00 (-0.1174944E-01)
number of electron 27.0000017 magnetization 5.0116909
augmentation part -0.0071832 magnetization 0.3160489
Broyden mixing:
rms(total) = 0.93803E+00 rms(broyden)= 0.93798E+00
rms(prec ) = 0.14957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
0.8090 1.1082 1.1082 1.0095 1.0095 0.8514 0.8514 0.6629 0.6629 0.5753
0.5753 0.4373 0.2581 0.4052 0.4052 0.3668 0.3668 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -603.23111045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.30941732
PAW double counting = 902.71480173 -870.46398274
entropy T*S EENTRO = 0.02240472
eigenvalues EBANDS = -237.95790448
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.27953094 eV
energy without entropy = -20.30193566 energy(sigma->0) = -20.28699918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) : 0.5254658E+01 (-0.8156029E+00)
number of electron 27.0000015 magnetization 4.8246171
augmentation part 0.2336833 magnetization 1.3133600
Broyden mixing:
rms(total) = 0.60100E+00 rms(broyden)= 0.59372E+00
rms(prec ) = 0.67797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
0.8757 1.1455 1.1455 1.3056 0.8158 0.8158 1.0243 0.6650 0.6650 0.1029
0.5196 0.5196 0.4324 0.4324 0.2581 0.3811 0.3811 0.3560 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -601.29108347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.02604278
PAW double counting = 906.55041588 -874.27822634
entropy T*S EENTRO = -0.02917061
eigenvalues EBANDS = -238.32969388
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.02487268 eV
energy without entropy = -14.99570206 energy(sigma->0) = -15.01514914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.1573028E+01 (-0.5115512E-01)
number of electron 27.0000016 magnetization 4.7267220
augmentation part 0.2410965 magnetization 1.8348530
Broyden mixing:
rms(total) = 0.59127E+00 rms(broyden)= 0.59081E+00
rms(prec ) = 0.67751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.1480 1.1480 0.8773 1.3023 0.8151 0.8151 1.0267 0.6657 0.6657 0.1029
0.5171 0.5171 0.4319 0.4319 0.2581 0.3795 0.3795 0.3523 0.3523 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.92010036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.62332588
PAW double counting = 916.53441503 -884.22666132
entropy T*S EENTRO = 0.00223201
eigenvalues EBANDS = -239.93795458
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.59790039 eV
energy without entropy = -16.60013240 energy(sigma->0) = -16.59864439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3910146E+00 (-0.5733948E-02)
number of electron 27.0000015 magnetization 4.6911482
augmentation part 0.2423798 magnetization 1.9175491
Broyden mixing:
rms(total) = 0.59490E+00 rms(broyden)= 0.59486E+00
rms(prec ) = 0.68252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.1448 1.1448 0.8727 1.2383 1.0898 0.8166 0.8166 0.6644 0.6644 0.5116
0.5116 0.1029 0.4299 0.4299 0.3747 0.3747 0.2581 0.3300 0.3300 0.2136
0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.70038452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.97274861
PAW double counting = 918.00723224 -885.69827755
entropy T*S EENTRO = 0.01123521
eigenvalues EBANDS = -240.12628270
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.20688575 eV
energy without entropy = -16.21812096 energy(sigma->0) = -16.21063082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1214
total energy-change (2. order) : 0.2082818E+00 (-0.7574561E-03)
number of electron 27.0000015 magnetization 4.6932863
augmentation part 0.2427060 magnetization 1.9385671
Broyden mixing:
rms(total) = 0.59590E+00 rms(broyden)= 0.59590E+00
rms(prec ) = 0.68402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
0.8865 1.1398 1.1398 1.2386 1.0907 0.8163 0.8163 0.6602 0.6602 0.1029
0.5175 0.5175 0.2581 0.4240 0.4240 0.3936 0.3936 0.3611 0.3611 0.3748
0.3374 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.69823585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.16119387
PAW double counting = 918.21786959 -885.90814552
entropy T*S EENTRO = 0.01395897
eigenvalues EBANDS = -240.11208797
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.99860396 eV
energy without entropy = -16.01256293 energy(sigma->0) = -16.00325695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.2819531E-02 (-0.1971825E-04)
number of electron 27.0000015 magnetization 4.6961715
augmentation part 0.2428123 magnetization 1.9407639
Broyden mixing:
rms(total) = 0.59591E+00 rms(broyden)= 0.59591E+00
rms(prec ) = 0.68402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
0.9099 1.1398 1.1398 1.2412 1.0899 0.8198 0.8198 0.5193 0.5193 0.6619
0.6619 0.1029 0.4918 0.4918 0.4322 0.4322 0.2581 0.3766 0.3766 0.3781
0.3781 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.69771707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.16254292
PAW double counting = 918.23949481 -885.92973740
entropy T*S EENTRO = 0.01357352
eigenvalues EBANDS = -240.11078418
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.99578443 eV
energy without entropy = -16.00935795 energy(sigma->0) = -16.00030894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.6679641E-02 (-0.1475648E-04)
number of electron 27.0000015 magnetization 4.6829769
augmentation part 0.2429210 magnetization 1.9268613
Broyden mixing:
rms(total) = 0.59630E+00 rms(broyden)= 0.59630E+00
rms(prec ) = 0.68447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
0.9532 1.1448 1.1448 1.1737 1.1737 0.8338 0.8338 0.7382 0.7382 0.6577
0.6577 0.1029 0.5278 0.5278 0.4318 0.4318 0.4356 0.4356 0.2581 0.4099
0.4099 0.3640 0.3640 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.69506094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.16784542
PAW double counting = 918.23133273 -885.92141327
entropy T*S EENTRO = 0.01312698
eigenvalues EBANDS = -240.11177866
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.98910479 eV
energy without entropy = -16.00223177 energy(sigma->0) = -15.99348045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4144462E-01 (-0.7503806E-04)
number of electron 27.0000015 magnetization 4.5935785
augmentation part 0.2427999 magnetization 1.8414720
Broyden mixing:
rms(total) = 0.59533E+00 rms(broyden)= 0.59533E+00
rms(prec ) = 0.68360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
1.0082 1.0820 1.0820 1.0903 1.0903 1.2027 1.2027 0.8560 0.8560 0.5315
0.5315 0.5954 0.5954 0.6436 0.6436 0.1029 0.4970 0.4970 0.2581 0.4384
0.4384 0.4327 0.4327 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.68252649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.20612413
PAW double counting = 918.39513951 -886.08548265
entropy T*S EENTRO = 0.01388229
eigenvalues EBANDS = -240.12163991
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.94766017 eV
energy without entropy = -15.96154246 energy(sigma->0) = -15.95228760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5587404E-02 (-0.5303882E-02)
number of electron 27.0000016 magnetization 4.6689232
augmentation part 0.2438866 magnetization 1.9193765
Broyden mixing:
rms(total) = 0.59618E+00 rms(broyden)= 0.59616E+00
rms(prec ) = 0.68232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
1.5191 1.5191 1.0394 1.1859 1.1859 0.9869 0.9869 0.8500 0.8500 0.7037
0.7037 0.1029 0.5672 0.5672 0.6584 0.6584 0.5341 0.5341 0.2581 0.4390
0.4390 0.4436 0.4436 0.3670 0.3670 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.40803676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.22148536
PAW double counting = 919.61373460 -887.29432750
entropy T*S EENTRO = 0.01481829
eigenvalues EBANDS = -240.42776453
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.95324758 eV
energy without entropy = -15.96806587 energy(sigma->0) = -15.95818701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.1777011E+01 (-0.3361075E-01)
number of electron 27.0000017 magnetization 4.6794609
augmentation part 0.2438890 magnetization 1.9275939
Broyden mixing:
rms(total) = 0.62115E+00 rms(broyden)= 0.62108E+00
rms(prec ) = 0.70120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
1.4377 1.4377 1.0254 1.1992 1.1992 0.9935 0.9935 0.8571 0.8571 0.7139
0.7139 0.5531 0.5531 0.6621 0.6621 0.1029 0.5536 0.5536 0.2581 0.4391
0.4391 0.4552 0.4552 0.4441 0.3671 0.3671 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.79791490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.67245800
PAW double counting = 922.63626632 -890.29516785
entropy T*S EENTRO = 0.01523905
eigenvalues EBANDS = -241.28798200
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.73025842 eV
energy without entropy = -17.74549747 energy(sigma->0) = -17.73533811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.2145104E+00 (-0.2084354E-02)
number of electron 27.0000017 magnetization 4.6912370
augmentation part 0.2430086 magnetization 1.9416575
Broyden mixing:
rms(total) = 0.61756E+00 rms(broyden)= 0.61756E+00
rms(prec ) = 0.70017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
1.3824 1.3824 1.0487 1.0223 1.0223 1.1800 1.1800 0.8460 0.8460 0.7516
0.7516 0.6837 0.6837 0.1029 0.5338 0.5338 0.6667 0.6667 0.5709 0.5709
0.2581 0.4396 0.4396 0.3671 0.3671 0.4657 0.4657 0.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.95170847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.85649075
PAW double counting = 921.67209278 -889.33397525
entropy T*S EENTRO = 0.01456297
eigenvalues EBANDS = -241.10005374
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.51574800 eV
energy without entropy = -17.53031097 energy(sigma->0) = -17.52060232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1034
total energy-change (2. order) :-0.8593661E-01 (-0.2051963E-03)
number of electron 27.0000017 magnetization 4.4781915
augmentation part 0.2425753 magnetization 1.7305605
Broyden mixing:
rms(total) = 0.61891E+00 rms(broyden)= 0.61891E+00
rms(prec ) = 0.70138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
1.7716 1.7716 0.9684 0.9684 0.8493 0.8493 1.1716 1.1716 0.9421 0.9421
0.8773 0.8773 0.1029 0.5268 0.5268 0.6532 0.6532 0.5871 0.5871 0.5569
0.5569 0.2581 0.4402 0.4402 0.3671 0.3671 0.4675 0.4645 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.94461111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.77785325
PAW double counting = 921.56819858 -889.23015098
entropy T*S EENTRO = 0.01480487
eigenvalues EBANDS = -241.11462219
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.60168461 eV
energy without entropy = -17.61648947 energy(sigma->0) = -17.60661956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.5483648E+00 (-0.3193200E-01)
number of electron 27.0000018 magnetization 4.2205501
augmentation part 0.2478449 magnetization 1.4142679
Broyden mixing:
rms(total) = 0.60229E+00 rms(broyden)= 0.60229E+00
rms(prec ) = 0.68354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.3151 2.3151 1.1382 1.1382 1.2065 1.2065 0.8511 0.8511 1.0455 1.0455
0.9319 0.9319 0.1029 0.6757 0.6757 0.5313 0.5313 0.6248 0.6248 0.5675
0.5675 0.2581 0.4391 0.4391 0.3671 0.3671 0.4670 0.4670 0.4404 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.66318290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.29214054
PAW double counting = 928.96848461 -896.61701864
entropy T*S EENTRO = 0.01054169
eigenvalues EBANDS = -241.37112811
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.05331985 eV
energy without entropy = -17.06386154 energy(sigma->0) = -17.05683375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) : 0.2442253E+00 (-0.3724816E-01)
number of electron 27.0000018 magnetization 3.9276132
augmentation part 0.2566359 magnetization 1.1251876
Broyden mixing:
rms(total) = 0.59800E+00 rms(broyden)= 0.59800E+00
rms(prec ) = 0.67474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
2.5295 2.5295 1.3074 1.1401 1.3010 1.3010 1.1459 1.1459 0.8525 0.8525
0.9475 0.9475 0.7598 0.7598 0.1029 0.5331 0.5331 0.6460 0.6460 0.5762
0.5762 0.2581 0.5001 0.5001 0.4403 0.4403 0.3672 0.3672 0.4781 0.4623
0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.87336205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.54262478
PAW double counting = 939.99003758 -907.62501729
entropy T*S EENTRO = 0.01175567
eigenvalues EBANDS = -242.18197619
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.80909453 eV
energy without entropy = -16.82085020 energy(sigma->0) = -16.81301309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.8103217E+00 (-0.7730571E-01)
number of electron 27.0000016 magnetization 3.3806866
augmentation part 0.2629569 magnetization 0.6029025
Broyden mixing:
rms(total) = 0.57895E+00 rms(broyden)= 0.57878E+00
rms(prec ) = 0.65473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
2.2199 2.2199 1.3781 1.6458 1.6458 1.1274 1.4694 1.4694 0.8524 0.8524
0.9239 0.9239 0.8430 0.8430 0.1029 0.5332 0.5332 0.6792 0.6792 0.5827
0.5827 0.5654 0.5654 0.2581 0.4396 0.4396 0.3671 0.3671 0.4855 0.4855
0.4805 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.61716728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.28015472
PAW double counting = 943.81585357 -911.45485918
entropy T*S EENTRO = 0.02959056
eigenvalues EBANDS = -242.37918815
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.99877279 eV
energy without entropy = -16.02836334 energy(sigma->0) = -16.00863631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.7293653E+00 (-0.2109797E+00)
number of electron 27.0000015 magnetization 3.4307845
augmentation part 0.2708129 magnetization 0.7029511
Broyden mixing:
rms(total) = 0.58941E+00 rms(broyden)= 0.58883E+00
rms(prec ) = 0.64121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
1.9534 1.9534 2.0442 2.0442 1.3769 1.1276 1.4537 1.4537 0.8522 0.8522
0.9229 0.9229 0.8712 0.8712 0.1029 0.5332 0.5332 0.6845 0.6845 0.5858
0.5858 0.5711 0.5711 0.2581 0.4395 0.4395 0.3672 0.3672 0.4832 0.4832
0.4668 0.4668 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.51316893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.80629987
PAW double counting = 940.87575522 -908.53486434
entropy T*S EENTRO = 0.03544455
eigenvalues EBANDS = -243.26571682
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.26940749 eV
energy without entropy = -15.30485203 energy(sigma->0) = -15.28122234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1786040E+01 (-0.8362621E-01)
number of electron 27.0000016 magnetization 3.5639638
augmentation part 0.2823300 magnetization 0.7267255
Broyden mixing:
rms(total) = 0.56145E+00 rms(broyden)= 0.56143E+00
rms(prec ) = 0.59629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
2.1195 2.1195 1.9082 1.9082 1.3872 1.1265 1.4507 1.4507 0.8521 0.8521
0.9217 0.9217 0.8699 0.8699 0.1029 0.5332 0.5332 0.6692 0.6692 0.5703
0.5703 0.2581 0.5291 0.5291 0.3671 0.3671 0.4771 0.4771 0.4725 0.4725
0.4395 0.4395 0.4612 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -595.98894376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.14333132
PAW double counting = 937.97058681 -905.63407690
entropy T*S EENTRO = 0.02070607
eigenvalues EBANDS = -243.89389396
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.05544745 eV
energy without entropy = -17.07615352 energy(sigma->0) = -17.06234948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6012115E+00 (-0.3353033E-01)
number of electron 27.0000019 magnetization 3.3303140
augmentation part 0.2941520 magnetization 0.3633907
Broyden mixing:
rms(total) = 0.53915E+00 rms(broyden)= 0.53889E+00
rms(prec ) = 0.56832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8391
2.1696 2.1696 1.8616 1.8616 1.3917 1.1260 1.4787 1.4787 0.8520 0.8520
0.9237 0.9237 0.7938 0.7938 0.8026 0.8026 0.1029 0.5332 0.5332 0.6704
0.6704 0.5797 0.5797 0.5770 0.5770 0.2581 0.4397 0.4397 0.3671 0.3671
0.4867 0.4867 0.4869 0.4652 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.07597313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.61339411
PAW double counting = 932.63826994 -900.31227982
entropy T*S EENTRO = 0.00575636
eigenvalues EBANDS = -243.85266935
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.65665893 eV
energy without entropy = -17.66241529 energy(sigma->0) = -17.65857772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1236179E+01 (-0.7870585E-01)
number of electron 27.0000029 magnetization 3.7066219
augmentation part 0.3599787 magnetization 0.1358786
Broyden mixing:
rms(total) = 0.47280E+00 rms(broyden)= 0.47172E+00
rms(prec ) = 0.55480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
1.9253 1.9253 2.1009 2.1009 1.4020 1.1251 1.5469 1.5469 0.8521 0.8521
0.9316 0.9316 0.9020 0.9020 0.7900 0.7900 0.1029 0.5332 0.5332 0.6918
0.6918 0.5804 0.5804 0.5655 0.5655 0.2581 0.4397 0.4397 0.3671 0.3671
0.4852 0.4852 0.4598 0.4598 0.4565 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -595.78826575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.69650937
PAW double counting = 927.94196899 -895.62948636
entropy T*S EENTRO = -0.04440683
eigenvalues EBANDS = -243.92364273
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.42048034 eV
energy without entropy = -16.37607351 energy(sigma->0) = -16.40567807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2828744E+01 (-0.9535148E-01)
number of electron 27.0000024 magnetization 3.7861487
augmentation part 0.3152606 magnetization 0.4923760
Broyden mixing:
rms(total) = 0.44351E+00 rms(broyden)= 0.44328E+00
rms(prec ) = 0.47493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
2.0806 2.0806 2.0729 2.0729 1.4099 1.7491 1.7491 1.1246 0.8522 0.8522
0.9379 0.9379 0.9753 0.9753 0.8330 0.8330 0.1029 0.5332 0.5332 0.6903
0.6903 0.5891 0.5891 0.5796 0.5796 0.2581 0.4400 0.4400 0.5029 0.5029
0.3671 0.3671 0.4641 0.4641 0.4619 0.4619 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.45933028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.17740477
PAW double counting = 915.85338145 -883.55272275
entropy T*S EENTRO = -0.02476825
eigenvalues EBANDS = -243.57003226
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.24922435 eV
energy without entropy = -19.22445610 energy(sigma->0) = -19.24096827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) :-0.1190264E+01 (-0.4229965E-01)
number of electron 27.0000030 magnetization 3.7848458
augmentation part 0.3437779 magnetization 0.0965439
Broyden mixing:
rms(total) = 0.39843E+00 rms(broyden)= 0.39805E+00
rms(prec ) = 0.48214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
2.0653 2.0653 2.0556 2.0556 1.4111 1.7379 1.7379 1.1245 0.8523 0.8523
0.9418 0.9418 0.9747 0.9747 0.8458 0.8458 0.1029 0.5332 0.5332 0.6901
0.6901 0.5910 0.5910 0.5736 0.5736 0.2581 0.4402 0.4402 0.4909 0.4909
0.3671 0.3671 0.4367 0.4414 0.4414 0.4219 0.4219 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.45897798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.14857386
PAW double counting = 906.87591238 -874.58953564
entropy T*S EENTRO = -0.04441241
eigenvalues EBANDS = -243.69789115
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.43948797 eV
energy without entropy = -20.39507557 energy(sigma->0) = -20.42468384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.5619879E-01 (-0.2910404E-02)
number of electron 27.0000029 magnetization 3.7278947
augmentation part 0.3381993 magnetization 0.0801675
Broyden mixing:
rms(total) = 0.39491E+00 rms(broyden)= 0.39490E+00
rms(prec ) = 0.46920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
2.0640 2.0640 2.0478 2.0478 1.4111 1.7562 1.7562 1.1245 0.8523 0.8523
0.9418 0.9418 0.9719 0.9719 0.8432 0.8432 0.6874 0.6874 0.5332 0.5332
0.1029 0.5897 0.5897 0.5724 0.5724 0.4916 0.4916 0.4402 0.4402 0.4531
0.4531 0.3671 0.3671 0.4450 0.4450 0.2581 0.3283 0.1457 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.47071939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.19998971
PAW double counting = 907.41386101 -875.12707041
entropy T*S EENTRO = -0.04348428
eigenvalues EBANDS = -243.68270878
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.38328919 eV
energy without entropy = -20.33980491 energy(sigma->0) = -20.36879443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.2571166E+00 (-0.1103028E-01)
number of electron 27.0000031 magnetization 3.7397175
augmentation part 0.3527390 magnetization 0.0022279
Broyden mixing:
rms(total) = 0.41001E+00 rms(broyden)= 0.40998E+00
rms(prec ) = 0.50712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
2.0864 2.0864 2.0780 2.0780 1.4109 1.7479 1.7479 1.1245 0.8523 0.8523
0.9423 0.9423 0.9404 0.9404 0.8387 0.8387 0.1029 0.5320 0.5320 0.5332
0.5332 0.6876 0.6876 0.5876 0.5876 0.5706 0.5706 0.2581 0.3671 0.3671
0.4858 0.4858 0.4668 0.4598 0.4598 0.4406 0.4406 0.4452 0.4452 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.35869178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.38266495
PAW double counting = 907.64298198 -875.35721653
entropy T*S EENTRO = -0.04488495
eigenvalues EBANDS = -243.71786923
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.12617259 eV
energy without entropy = -20.08128764 energy(sigma->0) = -20.11121094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.1655745E+00 (-0.1984877E-02)
number of electron 27.0000032 magnetization 3.7366897
augmentation part 0.3621857 magnetization -0.0768682
Broyden mixing:
rms(total) = 0.42339E+00 rms(broyden)= 0.42336E+00
rms(prec ) = 0.54092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
2.0744 2.0744 2.0597 2.0597 1.4112 1.7643 1.7643 1.1245 0.8523 0.8523
0.9432 0.9432 0.9351 0.9351 0.6188 0.6188 0.8395 0.8395 0.1029 0.6927
0.6927 0.5332 0.5332 0.5892 0.5892 0.5760 0.5760 0.2581 0.4401 0.4401
0.4948 0.4948 0.4640 0.4591 0.4591 0.3671 0.3671 0.4176 0.4176 0.1944
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.31213925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24484348
PAW double counting = 907.47781649 -875.19193979
entropy T*S EENTRO = -0.04635152
eigenvalues EBANDS = -243.79081946
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.29174709 eV
energy without entropy = -20.24539558 energy(sigma->0) = -20.27629659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.6128741E-01 (-0.2272516E-03)
number of electron 27.0000031 magnetization 3.7640344
augmentation part 0.3564742 magnetization -0.0013712
Broyden mixing:
rms(total) = 0.41416E+00 rms(broyden)= 0.41416E+00
rms(prec ) = 0.51946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
2.1346 2.1346 1.4130 1.9356 1.9356 1.9251 1.9251 1.1244 1.1129 1.1129
0.8522 0.8522 0.9256 0.9256 0.8744 0.8744 0.8490 0.8490 0.1029 0.6965
0.6965 0.5332 0.5332 0.5975 0.5975 0.5758 0.5758 0.5201 0.5201 0.4398
0.4398 0.4783 0.4783 0.4625 0.4625 0.4644 0.3671 0.3671 0.2581 0.3773
0.3773 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.34972569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.29210743
PAW double counting = 907.60038850 -875.31511667
entropy T*S EENTRO = -0.04597663
eigenvalues EBANDS = -243.73897959
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.23045968 eV
energy without entropy = -20.18448305 energy(sigma->0) = -20.21513414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5534783E+00 (-0.2261484E-01)
number of electron 27.0000030 magnetization 3.8702723
augmentation part 0.3405699 magnetization 0.1645648
Broyden mixing:
rms(total) = 0.37819E+00 rms(broyden)= 0.37814E+00
rms(prec ) = 0.45666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
2.2581 2.2581 2.1625 2.1625 1.4145 1.7054 1.7054 1.1244 1.3925 1.3925
0.8523 0.8523 0.9275 0.9275 0.9182 0.9182 0.7341 0.7341 0.7843 0.7843
0.1029 0.5332 0.5332 0.6845 0.6845 0.5854 0.5854 0.5813 0.5813 0.2581
0.4398 0.4398 0.3671 0.3671 0.5068 0.5068 0.4703 0.4703 0.4597 0.4518
0.3716 0.3716 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.47832128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.79105476
PAW double counting = 904.18076133 -871.90034770
entropy T*S EENTRO = -0.04837208
eigenvalues EBANDS = -243.65555600
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.78393802 eV
energy without entropy = -20.73556594 energy(sigma->0) = -20.76781399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.7057255E+00 (-0.4364515E-01)
number of electron 27.0000030 magnetization 3.8452728
augmentation part 0.2791042 magnetization 0.2159925
Broyden mixing:
rms(total) = 0.18903E+00 rms(broyden)= 0.18759E+00
rms(prec ) = 0.20956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
2.2936 2.2936 2.3877 2.3877 1.4154 1.1243 1.5363 1.5363 1.4696 1.4696
0.8523 0.8523 0.9276 0.9276 0.8060 0.8060 0.9405 0.9405 0.1029 0.7807
0.7807 0.5332 0.5332 0.7140 0.7140 0.5912 0.5912 0.5917 0.5917 0.2581
0.4398 0.4398 0.5139 0.5139 0.3671 0.3671 0.4642 0.4642 0.4820 0.4595
0.4595 0.3632 0.3632 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.47086697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.19608725
PAW double counting = 900.93230499 -868.65190775
entropy T*S EENTRO = -0.05489301
eigenvalues EBANDS = -243.76723096
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.48966348 eV
energy without entropy = -21.43477048 energy(sigma->0) = -21.47136581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3093351E+00 (-0.3225839E-01)
number of electron 27.0000033 magnetization 3.6601527
augmentation part 0.2364983 magnetization -0.0283417
Broyden mixing:
rms(total) = 0.24314E+00 rms(broyden)= 0.24083E+00
rms(prec ) = 0.33295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
2.0846 2.0846 1.4604 1.6704 1.6704 1.9365 1.0273 1.1980 1.1980 1.0776
1.0776 0.8363 0.8363 1.0930 0.8969 0.8969 0.1150 0.5608 0.5608 0.6143
0.6143 0.0883 0.7213 0.7213 0.7401 0.3783 0.3783 0.6169 0.6169 0.5727
0.5727 0.2550 0.3188 0.4466 0.4466 0.4706 0.4706 0.5312 0.5312 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.26170863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.43643499
PAW double counting = 899.22365207 -866.93782294
entropy T*S EENTRO = -0.03446520
eigenvalues EBANDS = -243.93326166
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.18032840 eV
energy without entropy = -21.14586320 energy(sigma->0) = -21.16884000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2794726E+01 (-0.2246142E+00)
number of electron 27.0000033 magnetization 3.8022725
augmentation part 0.2289960 magnetization 0.2066438
Broyden mixing:
rms(total) = 0.33314E+00 rms(broyden)= 0.33014E+00
rms(prec ) = 0.43486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
2.1331 2.1331 2.3450 1.8001 1.8001 1.2457 1.2457 1.1383 1.1383 1.1016
1.1016 0.8317 0.8317 0.6824 0.6824 0.5961 0.5961 0.1154 1.0280 0.8291
0.8291 0.0945 0.6932 0.6932 0.6370 0.6370 0.7221 0.3779 0.3779 0.2823
0.2823 0.5561 0.5561 0.4301 0.4301 0.5454 0.5454 0.5120 0.4606 0.4606
0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.81810545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.84001818
PAW double counting = 892.52003404 -860.22123170
entropy T*S EENTRO = -0.05510612
eigenvalues EBANDS = -242.97805462
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.38560269 eV
energy without entropy = -18.33049658 energy(sigma->0) = -18.36723399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) : 0.5747401E-01 (-0.2106449E+00)
number of electron 27.0000019 magnetization 3.7817853
augmentation part 0.0314896 magnetization 1.2189101
Broyden mixing:
rms(total) = 0.85973E+00 rms(broyden)= 0.85653E+00
rms(prec ) = 0.13999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8154
2.0858 2.0858 2.4251 1.9023 1.9023 1.3019 1.3019 1.1739 1.1739 1.0888
1.0888 0.8347 0.8347 1.0663 0.5384 0.5384 0.1385 0.6169 0.6169 0.8542
0.8542 0.0632 0.0632 0.6826 0.6826 0.7386 0.6428 0.6428 0.3740 0.3740
0.2950 0.5635 0.5635 0.5184 0.5184 0.4253 0.4253 0.5198 0.4406 0.4406
0.4497 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.34845255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.14080419
PAW double counting = 886.74478780 -854.42168054
entropy T*S EENTRO = 0.02825829
eigenvalues EBANDS = -242.79868885
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.32812869 eV
energy without entropy = -18.35638698 energy(sigma->0) = -18.33754812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 934
total energy-change (2. order) : 0.4749336E+00 (-0.1003584E-01)
number of electron 27.0000019 magnetization 3.8110022
augmentation part 0.0307195 magnetization 1.2561337
Broyden mixing:
rms(total) = 0.86486E+00 rms(broyden)= 0.86470E+00
rms(prec ) = 0.14111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.0589 2.0589 2.3558 1.9028 1.9028 1.3950 1.3950 1.1081 1.1081 1.1040
1.1040 0.4813 0.8807 0.8807 1.0470 0.7036 0.7036 0.5256 0.5256 0.1056
0.8324 0.8324 0.0447 0.7839 0.6852 0.6852 0.6480 0.6480 0.3777 0.3777
0.5659 0.5659 0.2669 0.4222 0.4222 0.5278 0.5278 0.4965 0.4102 0.4102
0.4041 0.4041 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.67717423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.65588052
PAW double counting = 884.35568046 -852.03204029
entropy T*S EENTRO = 0.02765597
eigenvalues EBANDS = -242.51004045
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.85319506 eV
energy without entropy = -17.88085103 energy(sigma->0) = -17.86241371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.3207055E+00 (-0.2444707E-02)
number of electron 27.0000018 magnetization 3.8221177
augmentation part 0.0295507 magnetization 1.2582783
Broyden mixing:
rms(total) = 0.86462E+00 rms(broyden)= 0.86462E+00
rms(prec ) = 0.14115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
2.0707 2.0707 2.3398 1.5891 1.5891 1.9151 1.9151 0.5190 1.0774 1.0774
1.1016 1.1016 0.9277 0.9277 1.0564 0.7076 0.7076 0.5342 0.5342 0.1114
0.8336 0.8336 0.0269 0.7892 0.6930 0.6930 0.3885 0.3885 0.6426 0.6426
0.3685 0.3685 0.2738 0.5634 0.5634 0.4295 0.4295 0.5272 0.5272 0.3640
0.4374 0.4374 0.4809 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.52620432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.35884479
PAW double counting = 885.10554786 -852.78038621
entropy T*S EENTRO = 0.02921952
eigenvalues EBANDS = -242.68776518
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.17390057 eV
energy without entropy = -18.20312009 energy(sigma->0) = -18.18364041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.3717076E-01 (-0.2927482E-03)
number of electron 27.0000018 magnetization 4.4767752
augmentation part 0.0296361 magnetization 1.9085223
Broyden mixing:
rms(total) = 0.86334E+00 rms(broyden)= 0.86334E+00
rms(prec ) = 0.14097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
1.6874 1.6874 2.3108 1.6579 1.6579 1.3675 1.3675 0.9926 0.9926 1.0265
1.0265 1.2167 0.9549 0.9549 0.6059 0.6059 0.1020 0.0468 0.6058 0.6058
0.8459 0.8459 0.1159 0.3582 0.3582 0.7640 0.5968 0.5968 0.6378 0.6378
0.3381 0.3381 0.6499 0.5159 0.5159 0.5043 0.5043 0.5438 0.5230 0.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.46152239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.32569746
PAW double counting = 885.77224084 -853.44513242
entropy T*S EENTRO = 0.02887256
eigenvalues EBANDS = -242.75807035
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.21107133 eV
energy without entropy = -18.23994389 energy(sigma->0) = -18.22069552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1328821E+01 (-0.2103100E+00)
number of electron 27.0000016 magnetization 4.3900298
augmentation part 0.0229969 magnetization 1.8619197
Broyden mixing:
rms(total) = 0.89592E+00 rms(broyden)= 0.89512E+00
rms(prec ) = 0.14312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
1.6972 1.6972 2.3064 1.6041 1.6041 1.6633 1.6633 0.8870 0.8870 0.9961
0.9961 1.2220 0.9679 0.9679 0.7129 0.7129 0.0978 0.0412 0.5607 0.5607
0.8454 0.8454 0.1107 0.8095 0.3692 0.3692 0.5879 0.5879 0.6181 0.6181
0.6618 0.3248 0.3248 0.3079 0.6036 0.5078 0.5078 0.5163 0.5163 0.5118
0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.37466988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.35051839
PAW double counting = 894.44859345 -862.09627446
entropy T*S EENTRO = 0.02359175
eigenvalues EBANDS = -243.21849413
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.53989191 eV
energy without entropy = -19.56348367 energy(sigma->0) = -19.54775583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.3599140E+00 (-0.1232679E-01)
number of electron 27.0000016 magnetization 4.2887959
augmentation part 0.0249136 magnetization 1.7230057
Broyden mixing:
rms(total) = 0.88447E+00 rms(broyden)= 0.88437E+00
rms(prec ) = 0.14206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
1.6584 1.6584 2.4142 1.7044 1.7044 1.6060 1.6060 0.9260 0.9260 0.9568
0.9568 1.2362 0.9628 0.9628 0.6806 0.6806 0.0867 0.0504 0.6350 0.6350
0.8663 0.8663 0.8092 0.1523 0.3476 0.3476 0.5661 0.5661 0.6094 0.6094
0.6731 0.2388 0.6024 0.5449 0.5449 0.5123 0.5123 0.4173 0.4173 0.4923
0.4923 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.33564383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.65789066
PAW double counting = 895.55108556 -863.20112744
entropy T*S EENTRO = 0.01495800
eigenvalues EBANDS = -243.19398385
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.17997792 eV
energy without entropy = -19.19493592 energy(sigma->0) = -19.18496392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5308424E+00 (-0.2126414E-01)
number of electron 27.0000016 magnetization 4.1603993
augmentation part 0.0210817 magnetization 1.5786130
Broyden mixing:
rms(total) = 0.86152E+00 rms(broyden)= 0.86140E+00
rms(prec ) = 0.14045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
2.5161 1.6873 1.6873 1.8124 1.8124 1.5452 1.5452 0.8882 0.8882 0.9407
0.9407 1.2137 1.0390 1.0390 0.7434 0.7434 0.9217 0.9217 0.0789 0.0789
0.5214 0.5214 0.7666 0.7666 0.8092 0.1220 0.3714 0.3714 0.6170 0.6170
0.6732 0.3263 0.3263 0.5607 0.5607 0.3293 0.6021 0.5309 0.5309 0.5290
0.5290 0.4932 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.31099612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.12093152
PAW double counting = 895.66882343 -863.33555410
entropy T*S EENTRO = 0.01356140
eigenvalues EBANDS = -243.19442940
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.71082030 eV
energy without entropy = -19.72438170 energy(sigma->0) = -19.71534076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1107407E+01 (-0.4859557E-01)
number of electron 27.0000015 magnetization 4.1485896
augmentation part 0.0112824 magnetization 1.5783841
Broyden mixing:
rms(total) = 0.86088E+00 rms(broyden)= 0.86047E+00
rms(prec ) = 0.14159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
2.5827 1.6674 1.6674 1.8733 1.8733 1.5823 1.5823 0.8325 0.8325 0.9919
0.9919 1.1338 1.1338 1.2140 0.9612 0.9612 0.7517 0.7517 0.0965 0.0965
0.5307 0.5307 0.8274 0.8274 0.1086 0.8459 0.3707 0.3707 0.6229 0.6229
0.6313 0.6313 0.3214 0.3214 0.3222 0.6831 0.5281 0.5281 0.5583 0.5583
0.5819 0.5411 0.4889 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.42076624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.17494116
PAW double counting = 896.75433282 -864.43604878
entropy T*S EENTRO = 0.02761239
eigenvalues EBANDS = -243.24514171
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.81822739 eV
energy without entropy = -20.84583978 energy(sigma->0) = -20.82743152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1345867E+01 (-0.3184165E-01)
number of electron 27.0000014 magnetization 4.3242969
augmentation part 0.0079374 magnetization 1.7627092
Broyden mixing:
rms(total) = 0.85510E+00 rms(broyden)= 0.85502E+00
rms(prec ) = 0.14105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
2.4814 2.2248 1.4038 1.4038 1.5816 1.5816 1.0634 1.0634 1.1452 1.1452
1.2333 0.5476 0.5476 0.8261 0.8261 0.0804 0.0804 0.9339 0.7245 0.7245
0.7917 0.7917 0.1380 0.3360 0.3360 0.5271 0.5271 0.2188 0.7717 0.5927
0.5927 0.5771 0.5771 0.6177 0.3592 0.4109 0.5144 0.5144 0.5017 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.95617076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.26562551
PAW double counting = 896.39756986 -864.08568755
entropy T*S EENTRO = 0.02107241
eigenvalues EBANDS = -243.13334651
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.16409407 eV
energy without entropy = -22.18516648 energy(sigma->0) = -22.17111821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2801890E+01 (-0.7731429E+00)
number of electron 27.0000018 magnetization 4.3719068
augmentation part 0.0682767 magnetization 1.4814715
Broyden mixing:
rms(total) = 0.63849E+00 rms(broyden)= 0.63611E+00
rms(prec ) = 0.10332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
2.4652 2.1399 1.3957 1.3957 1.5146 1.5146 1.0854 1.0854 1.2404 1.2404
1.2084 0.8857 0.8857 0.5416 0.5416 0.0713 0.0713 0.9314 0.0237 0.7934
0.7934 0.1423 0.3520 0.3520 0.6454 0.6454 0.5355 0.5355 0.7617 0.2393
0.6749 0.6035 0.6035 0.3058 0.5261 0.5261 0.4119 0.5313 0.5313 0.5082
0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.15348310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.40239701
PAW double counting = 897.10288960 -864.80689563
entropy T*S EENTRO = -0.04491964
eigenvalues EBANDS = -244.79281506
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.96598385 eV
energy without entropy = -24.92106421 energy(sigma->0) = -24.95101064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) :-0.1787534E+00 (-0.2713963E-01)
number of electron 27.0000019 magnetization 4.3691232
augmentation part 0.0674324 magnetization 1.3787966
Broyden mixing:
rms(total) = 0.62220E+00 rms(broyden)= 0.62212E+00
rms(prec ) = 0.10136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
2.3260 2.3260 1.4185 1.4185 1.5528 1.5528 1.0439 1.0439 1.3022 1.3022
1.2065 0.8875 0.8875 0.5776 0.5776 0.0881 0.0881 0.1377 0.1377 0.9289
0.3307 0.3307 0.7769 0.7769 0.6703 0.6703 0.1465 0.4389 0.4389 0.2156
0.7649 0.7077 0.6154 0.6154 0.3418 0.5252 0.5252 0.4126 0.5333 0.5333
0.5048 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.18675427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.25155425
PAW double counting = 897.90066388 -865.60693023
entropy T*S EENTRO = -0.04787468
eigenvalues EBANDS = -244.78223917
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.14473724 eV
energy without entropy = -25.09686257 energy(sigma->0) = -25.12877902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.3736622E-02 (-0.1341043E-02)
number of electron 27.0000020 magnetization 4.3663677
augmentation part 0.0731050 magnetization 1.3280116
Broyden mixing:
rms(total) = 0.60388E+00 rms(broyden)= 0.60387E+00
rms(prec ) = 0.98225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.2769 2.2769 1.4413 1.4413 1.5972 1.5972 1.3034 1.3034 1.0445 1.0445
1.2134 0.2217 0.9132 0.9132 0.6179 0.6179 0.0769 0.0769 0.9123 0.1527
0.1527 0.5020 0.5020 0.6642 0.6642 0.7635 0.7635 0.1777 0.2189 0.3975
0.3975 0.7678 0.7177 0.6133 0.6133 0.5270 0.5270 0.3323 0.4041 0.5319
0.5319 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.19031737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.23127638
PAW double counting = 896.95307680 -864.66171728
entropy T*S EENTRO = -0.05092758
eigenvalues EBANDS = -244.75670778
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.14847387 eV
energy without entropy = -25.09754628 energy(sigma->0) = -25.13149800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) :-0.2705657E-02 (-0.3763996E-04)
number of electron 27.0000020 magnetization 4.3614992
augmentation part 0.0736995 magnetization 1.3283949
Broyden mixing:
rms(total) = 0.60155E+00 rms(broyden)= 0.60155E+00
rms(prec ) = 0.97878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.2720 2.2720 1.4257 1.4257 1.6203 1.6203 1.3459 1.3459 1.0735 1.0735
1.2145 0.8864 0.8864 0.6362 0.6362 0.2803 0.2803 0.0499 0.0499 0.9238
0.4785 0.4785 0.7635 0.7635 0.6645 0.6645 0.7760 0.1560 0.1560 0.7096
0.3861 0.3861 0.2126 0.6065 0.6065 0.2678 0.2953 0.5268 0.5268 0.4043
0.5277 0.5277 0.4942 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.19489615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.23174615
PAW double counting = 897.12016363 -864.82884749
entropy T*S EENTRO = -0.05114597
eigenvalues EBANDS = -244.75504265
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.15117952 eV
energy without entropy = -25.10003355 energy(sigma->0) = -25.13413086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) : 0.2348774E-02 (-0.4512188E-03)
number of electron 27.0000019 magnetization 4.2057492
augmentation part 0.0751015 magnetization 1.1901608
Broyden mixing:
rms(total) = 0.59683E+00 rms(broyden)= 0.59682E+00
rms(prec ) = 0.97140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.5539 1.7831 1.7831 1.2151 1.2151 1.0892 1.0892 0.7366 0.7366 1.1532
1.1532 0.7310 0.7310 0.0926 0.1393 0.1393 0.8867 0.8867 0.3185 0.3185
0.7266 0.7266 0.8252 0.2110 0.2110 0.5342 0.5342 0.6659 0.6659 0.5390
0.5390 0.6037 0.6037 0.3248 0.3690 0.3690 0.5149 0.5149 0.5030 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.21394734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.23987853
PAW double counting = 897.61282871 -865.32183751
entropy T*S EENTRO = -0.05116139
eigenvalues EBANDS = -244.74143472
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.14883075 eV
energy without entropy = -25.09766936 energy(sigma->0) = -25.13177695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.4261186E+00 (-0.1713158E+00)
number of electron 27.0000021 magnetization 4.3215401
augmentation part 0.1418841 magnetization 1.2041472
Broyden mixing:
rms(total) = 0.45016E+00 rms(broyden)= 0.44866E+00
rms(prec ) = 0.66574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.6972 1.2832 1.2832 1.5514 1.5514 1.2177 1.2177 0.7138 0.7138 0.8640
0.8640 1.1477 1.1477 0.0815 0.1277 0.1277 0.7981 0.7981 0.2791 0.2791
0.3973 0.3973 0.8134 0.7712 0.7712 0.5389 0.5389 0.7018 0.7018 0.1835
0.5445 0.5445 0.5745 0.5745 0.5123 0.5123 0.3235 0.3835 0.3835 0.5055
0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.54417637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.47906366
PAW double counting = 900.01830421 -867.71771557
entropy T*S EENTRO = -0.05655304
eigenvalues EBANDS = -245.22847796
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.72271211 eV
energy without entropy = -24.66615907 energy(sigma->0) = -24.70386110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3729102E-01 (-0.1754793E-01)
number of electron 27.0000026 magnetization 4.3366058
augmentation part 0.1453217 magnetization 0.9638485
Broyden mixing:
rms(total) = 0.41020E+00 rms(broyden)= 0.40995E+00
rms(prec ) = 0.63366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.6118 1.3103 1.3103 1.5362 1.5362 1.2054 1.2054 1.1696 1.1696 0.8729
0.8729 0.7434 0.7434 0.1047 0.1293 0.1293 0.4481 0.4481 0.7899 0.7899
0.3633 0.3633 0.7688 0.7688 0.1391 0.5224 0.5224 0.7780 0.7164 0.7164
0.5553 0.5553 0.5709 0.5709 0.3285 0.3285 0.3308 0.3308 0.5296 0.5296
0.4942 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.78379487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.36988769
PAW double counting = 895.34794895 -863.05775681
entropy T*S EENTRO = -0.06083702
eigenvalues EBANDS = -244.90229404
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.76000313 eV
energy without entropy = -24.69916611 energy(sigma->0) = -24.73972413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8381290E-01 (-0.9141899E-02)
number of electron 27.0000025 magnetization 4.3397084
augmentation part 0.1430219 magnetization 1.0223535
Broyden mixing:
rms(total) = 0.41635E+00 rms(broyden)= 0.41635E+00
rms(prec ) = 0.64495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
2.5343 1.3208 1.3208 1.4851 1.4851 1.2041 1.2041 0.5877 0.5877 0.9033
0.9033 1.1999 0.8666 0.8666 1.0108 0.0693 0.0912 0.0912 0.8012 0.8012
0.3971 0.3971 0.0731 0.8782 0.7634 0.7634 0.5378 0.5378 0.7345 0.6988
0.3427 0.3427 0.5840 0.5840 0.4970 0.4970 0.5726 0.5726 0.3516 0.5267
0.5267 0.4697 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.98502156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.39074690
PAW double counting = 895.11382843 -862.82908461
entropy T*S EENTRO = -0.05963326
eigenvalues EBANDS = -244.63386910
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.67619023 eV
energy without entropy = -24.61655698 energy(sigma->0) = -24.65631248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1244642E-01 (-0.6496384E-03)
number of electron 27.0000025 magnetization 4.3314729
augmentation part 0.1411017 magnetization 1.0155530
Broyden mixing:
rms(total) = 0.42177E+00 rms(broyden)= 0.42177E+00
rms(prec ) = 0.65449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.4888 1.4038 1.4038 1.4717 1.4717 1.2251 1.2251 0.8243 0.8243 0.8328
0.8328 1.1967 0.8986 0.8986 0.0554 0.1200 0.1200 0.8052 0.8052 0.3582
0.3582 0.9791 0.9363 0.1468 0.1468 0.5339 0.5339 0.7730 0.7730 0.3552
0.3552 0.5110 0.5110 0.7172 0.6768 0.5833 0.5833 0.5729 0.5729 0.3609
0.5500 0.5073 0.5073 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.00186977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.39616553
PAW double counting = 895.11469904 -862.83005636
entropy T*S EENTRO = -0.05974076
eigenvalues EBANDS = -244.60978446
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.66374381 eV
energy without entropy = -24.60400305 energy(sigma->0) = -24.64383023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) : 0.2343263E-01 (-0.8071029E-03)
number of electron 27.0000024 magnetization 4.1572053
augmentation part 0.1403600 magnetization 0.8885258
Broyden mixing:
rms(total) = 0.42506E+00 rms(broyden)= 0.42504E+00
rms(prec ) = 0.65864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.5875 1.3204 1.3204 1.3753 1.3753 0.8096 0.8096 1.1214 1.1214 0.7993
0.7993 0.8740 0.8740 0.1102 0.1102 0.0297 0.2755 0.2755 0.9419 0.7449
0.7449 0.8790 0.0766 0.4281 0.4281 0.7645 0.3199 0.3199 0.6501 0.6501
0.5212 0.5212 0.3261 0.5412 0.5412 0.6041 0.6041 0.5124 0.5274 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.02694216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.40853938
PAW double counting = 895.44804461 -863.16353687
entropy T*S EENTRO = -0.05914185
eigenvalues EBANDS = -244.57411726
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.64031119 eV
energy without entropy = -24.58116933 energy(sigma->0) = -24.62059724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) : 0.1649201E+00 (-0.1393176E-01)
number of electron 27.0000017 magnetization 4.1454106
augmentation part 0.1528961 magnetization 1.2423705
Broyden mixing:
rms(total) = 0.51752E+00 rms(broyden)= 0.51662E+00
rms(prec ) = 0.69298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.6369 1.4692 1.4692 1.3859 1.3859 1.1207 1.1207 0.8578 0.8578 0.7979
0.7979 0.6702 0.6702 1.0592 0.8052 0.8052 0.1042 0.1042 0.0233 0.3884
0.3884 0.8800 0.0665 0.2840 0.2840 0.7578 0.7008 0.7008 0.4806 0.4806
0.2936 0.2936 0.5391 0.5391 0.4157 0.4157 0.5916 0.5916 0.5841 0.5270
0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.22659908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.58789331
PAW double counting = 896.18630736 -863.90289481
entropy T*S EENTRO = -0.03576642
eigenvalues EBANDS = -244.41117437
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.47539105 eV
energy without entropy = -24.43962463 energy(sigma->0) = -24.46346891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 946
total energy-change (2. order) : 0.3902713E-01 (-0.4981192E-02)
number of electron 27.0000017 magnetization 4.1546973
augmentation part 0.1540490 magnetization 1.2526893
Broyden mixing:
rms(total) = 0.51917E+00 rms(broyden)= 0.51913E+00
rms(prec ) = 0.69098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
2.4458 1.3535 1.3535 1.3025 1.3025 1.2858 1.2858 0.5835 0.5835 0.8889
0.8889 0.7811 0.7811 0.9717 0.9717 1.0733 0.0165 0.0492 0.0492 0.2307
0.2307 0.0776 0.8628 0.5918 0.5918 0.2888 0.2888 0.2799 0.3581 0.3581
0.5882 0.5882 0.6943 0.6943 0.7048 0.6040 0.6040 0.6213 0.4895 0.4895
0.5715 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.17745840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.60175335
PAW double counting = 895.59165210 -863.30730013
entropy T*S EENTRO = -0.03507269
eigenvalues EBANDS = -244.43678111
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.43636392 eV
energy without entropy = -24.40129123 energy(sigma->0) = -24.42467302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1069721E+00 (-0.1373701E-01)
number of electron 27.0000017 magnetization 4.1897641
augmentation part 0.1567720 magnetization 1.2664413
Broyden mixing:
rms(total) = 0.50676E+00 rms(broyden)= 0.50675E+00
rms(prec ) = 0.67317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.5106 1.1949 1.1949 1.3669 1.3669 0.7282 0.7282 1.3005 1.3005 0.8118
0.8118 0.9290 0.9290 1.0827 0.9319 0.9319 0.4369 0.4369 0.0638 0.0638
0.0186 0.8860 0.5992 0.5992 0.1217 0.3349 0.3349 0.2593 0.2593 0.5787
0.5787 0.6803 0.6803 0.7224 0.5962 0.5962 0.6345 0.4099 0.4099 0.3501
0.5731 0.4802 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.19042263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.62709000
PAW double counting = 894.65925963 -862.37541338
entropy T*S EENTRO = -0.03534522
eigenvalues EBANDS = -244.34140317
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.32939181 eV
energy without entropy = -24.29404659 energy(sigma->0) = -24.31761007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.2492492E-01 (-0.1363298E-01)
number of electron 27.0000017 magnetization 4.2034073
augmentation part 0.1476682 magnetization 1.2652554
Broyden mixing:
rms(total) = 0.49482E+00 rms(broyden)= 0.49480E+00
rms(prec ) = 0.68693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.4754 1.1375 1.6542 1.6542 1.0905 1.0905 1.4131 1.4131 0.8125 0.8125
0.9351 0.9351 1.1118 0.9405 0.9405 0.4214 0.4214 0.1454 0.1454 0.6194
0.6194 0.0367 0.0402 0.9060 0.1083 0.2699 0.2699 0.7032 0.7032 0.2980
0.5430 0.5430 0.7270 0.6143 0.6143 0.4646 0.4646 0.6518 0.6518 0.4544
0.4544 0.5730 0.5730 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.31671765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.59280689
PAW double counting = 892.17528878 -859.89557544
entropy T*S EENTRO = -0.04164275
eigenvalues EBANDS = -244.19531952
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.35431673 eV
energy without entropy = -24.31267398 energy(sigma->0) = -24.34043581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.7752648E-01 (-0.8562384E-02)
number of electron 27.0000016 magnetization 4.1526661
augmentation part 0.1233056 magnetization 1.3182944
Broyden mixing:
rms(total) = 0.54682E+00 rms(broyden)= 0.54672E+00
rms(prec ) = 0.79183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.4629 1.5873 1.6346 1.6346 1.2327 1.2327 0.9637 0.9637 1.0904 1.0904
0.8372 0.8372 0.5162 0.5162 0.0602 0.9164 0.5569 0.5569 0.0498 0.0498
0.7715 0.7715 0.6317 0.6317 0.1190 0.3721 0.3721 0.4653 0.4653 0.2390
0.3103 0.3103 0.5156 0.5156 0.6276 0.6276 0.6148 0.6082 0.6082 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.49421007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.67123451
PAW double counting = 891.30260835 -859.02498042
entropy T*S EENTRO = -0.04234924
eigenvalues EBANDS = -244.01593634
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.27679025 eV
energy without entropy = -24.23444101 energy(sigma->0) = -24.26267384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.2761826E+00 (-0.8496164E-01)
number of electron 27.0000015 magnetization 4.1497495
augmentation part 0.1170850 magnetization 1.4485505
Broyden mixing:
rms(total) = 0.59030E+00 rms(broyden)= 0.59015E+00
rms(prec ) = 0.84730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.5417 2.2559 1.6916 1.6916 1.3848 1.3848 0.9037 0.9037 1.1458 0.6026
0.6026 1.0582 0.8402 0.8402 0.5773 0.5773 0.0513 0.0517 0.0517 0.7926
0.7926 0.8741 0.3593 0.3593 0.1200 0.4299 0.4299 0.5430 0.5430 0.7327
0.7327 0.5962 0.5962 0.6143 0.6031 0.6031 0.2211 0.3347 0.3347 0.4711
0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.72433472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.94329775
PAW double counting = 896.21416070 -863.93109518
entropy T*S EENTRO = -0.03392739
eigenvalues EBANDS = -243.79555180
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.00060768 eV
energy without entropy = -23.96668029 energy(sigma->0) = -23.98929855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.3488020E+00 (-0.4532156E-01)
number of electron 27.0000014 magnetization 4.1428871
augmentation part 0.1234989 magnetization 1.4357197
Broyden mixing:
rms(total) = 0.56287E+00 rms(broyden)= 0.56283E+00
rms(prec ) = 0.80992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
1.5343 2.2160 1.7341 1.7341 1.5488 1.5488 0.9202 0.9202 0.7487 0.7487
1.1156 0.0558 0.5836 0.5836 1.0292 0.8589 0.8589 0.0531 0.0531 0.8271
0.8271 0.4135 0.4135 0.8082 0.8082 0.1417 0.2453 0.2453 0.3306 0.3306
0.4370 0.4370 0.5894 0.5894 0.7397 0.5356 0.5356 0.5942 0.5942 0.6223
0.4514 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.46645344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.73645186
PAW double counting = 901.72687664 -869.43874068
entropy T*S EENTRO = -0.02993051
eigenvalues EBANDS = -244.20445656
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.34940971 eV
energy without entropy = -24.31947921 energy(sigma->0) = -24.33943288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1082
total energy-change (2. order) :-0.8285433E-01 (-0.1051924E-01)
number of electron 27.0000014 magnetization 4.1412573
augmentation part 0.1351919 magnetization 1.4133819
Broyden mixing:
rms(total) = 0.53979E+00 rms(broyden)= 0.53967E+00
rms(prec ) = 0.75657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
1.5383 2.2786 1.7643 1.7643 1.5560 1.5560 0.9702 0.9702 0.8534 0.8534
1.1102 1.0295 0.8561 0.8561 0.5858 0.5858 0.0498 0.3934 0.3934 0.0018
0.0570 0.0570 0.7992 0.7992 0.8498 0.7697 0.7697 0.6410 0.6410 0.1782
0.3097 0.3097 0.3917 0.3917 0.4291 0.4291 0.5347 0.5347 0.4585 0.6017
0.6017 0.6229 0.5672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.42686477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.67939250
PAW double counting = 901.98067416 -869.69461668
entropy T*S EENTRO = -0.02505625
eigenvalues EBANDS = -244.27263597
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.43226405 eV
energy without entropy = -24.40720779 energy(sigma->0) = -24.42391196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1118
total energy-change (2. order) :-0.1705875E-01 (-0.4829135E-03)
number of electron 27.0000014 magnetization 4.1316085
augmentation part 0.1355706 magnetization 1.4019274
Broyden mixing:
rms(total) = 0.53831E+00 rms(broyden)= 0.53830E+00
rms(prec ) = 0.75370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
1.5743 2.2521 1.7320 1.7320 1.5538 1.5538 0.9561 0.9561 0.8744 0.8744
1.1344 1.0196 0.8601 0.8601 0.5783 0.5783 0.3752 0.3752 0.0665 0.0665
0.8034 0.8034 0.0244 0.8375 0.0894 0.7569 0.7569 0.6256 0.6256 0.3504
0.3504 0.1997 0.5401 0.5401 0.4433 0.4433 0.3409 0.3409 0.6292 0.6292
0.6183 0.3568 0.4643 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.43837881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.67277593
PAW double counting = 901.70944298 -869.42455472
entropy T*S EENTRO = -0.02535248
eigenvalues EBANDS = -244.27009866
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44932279 eV
energy without entropy = -24.42397031 energy(sigma->0) = -24.44087197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.6221081E-02 (-0.1894176E-03)
number of electron 27.0000014 magnetization 4.0639661
augmentation part 0.1389354 magnetization 1.3314627
Broyden mixing:
rms(total) = 0.53701E+00 rms(broyden)= 0.53701E+00
rms(prec ) = 0.74328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.3270 1.1624 1.8692 1.8692 1.3184 1.3184 1.0948 1.0948 0.8382 0.8382
1.1635 0.9350 0.9350 0.3876 0.3876 0.0601 0.0948 0.0948 0.5975 0.5975
0.8555 0.3369 0.3369 0.1419 0.7636 0.7636 0.4185 0.4185 0.5132 0.5132
0.6520 0.6157 0.6157 0.5373 0.5373 0.2833 0.3123 0.5697 0.4578 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.40894501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.67291816
PAW double counting = 901.66258987 -869.37768369
entropy T*S EENTRO = -0.02377685
eigenvalues EBANDS = -244.29504716
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44310171 eV
energy without entropy = -24.41932487 energy(sigma->0) = -24.43517610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1249937E+00 (-0.3244305E-01)
number of electron 27.0000014 magnetization 4.1109434
augmentation part 0.1610764 magnetization 1.3551231
Broyden mixing:
rms(total) = 0.53551E+00 rms(broyden)= 0.53505E+00
rms(prec ) = 0.68460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.3705 1.0590 1.8475 1.8475 1.0619 1.0619 1.2810 1.2810 0.8187 0.8187
1.0128 1.0128 0.3417 0.3417 0.0588 0.1175 0.1175 1.0236 0.9895 0.4214
0.4214 0.5902 0.5902 0.1380 0.7884 0.7884 0.6460 0.6460 0.3864 0.3864
0.4670 0.4670 0.2905 0.2958 0.6460 0.6460 0.4574 0.4574 0.5782 0.5782
0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.02582739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.53343789
PAW double counting = 904.95424785 -872.66959584
entropy T*S EENTRO = -0.01602813
eigenvalues EBANDS = -244.67117275
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.56809540 eV
energy without entropy = -24.55206727 energy(sigma->0) = -24.56275269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.2275375E-01 (-0.2794759E-01)
number of electron 27.0000013 magnetization 4.1542196
augmentation part 0.1899219 magnetization 1.3743291
Broyden mixing:
rms(total) = 0.58394E+00 rms(broyden)= 0.58374E+00
rms(prec ) = 0.67253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.4713 1.8518 1.8518 0.9588 1.0404 1.0404 1.2834 1.2834 0.7861 0.7861
1.0798 1.0089 1.0089 0.3410 0.3410 0.0549 0.1513 0.1513 0.8193 0.8193
0.5809 0.5809 0.8433 0.8033 0.8033 0.3170 0.3170 0.1449 0.4389 0.4389
0.5282 0.5282 0.2673 0.6711 0.6147 0.6147 0.3348 0.5977 0.4498 0.4498
0.4665 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.02043346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.57658744
PAW double counting = 903.66346358 -871.38812643
entropy T*S EENTRO = -0.02996948
eigenvalues EBANDS = -244.67370626
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.54534165 eV
energy without entropy = -24.51537216 energy(sigma->0) = -24.53535182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3634292E+00 (-0.5397942E-01)
number of electron 27.0000013 magnetization 4.1554532
augmentation part 0.2046378 magnetization 1.3467980
Broyden mixing:
rms(total) = 0.61332E+00 rms(broyden)= 0.61327E+00
rms(prec ) = 0.69045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.4744 1.0466 1.7432 1.7432 1.2205 1.2205 1.3690 1.3690 1.2440 1.2440
0.6986 0.6986 1.1030 0.9572 0.9572 0.3021 0.3021 0.0907 0.0907 0.0487
0.6165 0.6165 0.4429 0.4429 0.1388 0.8256 0.7786 0.7786 0.4298 0.4298
0.5476 0.5476 0.2857 0.3168 0.4308 0.4308 0.4345 0.4345 0.6246 0.6246
0.6021 0.6021 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.77597031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.35824693
PAW double counting = 901.62113095 -869.34441817
entropy T*S EENTRO = -0.03231385
eigenvalues EBANDS = -245.06228933
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.90877081 eV
energy without entropy = -24.87645696 energy(sigma->0) = -24.89799953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.2622237E-01 (-0.3973426E-02)
number of electron 27.0000013 magnetization 4.1556926
augmentation part 0.2060481 magnetization 1.3403406
Broyden mixing:
rms(total) = 0.61714E+00 rms(broyden)= 0.61713E+00
rms(prec ) = 0.69390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.4617 1.0615 1.7787 1.7787 1.3754 1.3754 1.2111 1.2111 1.2413 1.2413
0.7358 0.7358 0.2367 1.0894 0.9714 0.9714 0.6315 0.6315 0.3705 0.3705
0.0259 0.0013 0.4973 0.4973 0.1268 0.2887 0.2887 0.7825 0.7825 0.8096
0.5346 0.5346 0.3801 0.3801 0.2709 0.3309 0.6178 0.6178 0.4330 0.4330
0.4455 0.6235 0.6235 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.73024245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.35818595
PAW double counting = 901.80489908 -869.52687173
entropy T*S EENTRO = -0.03260615
eigenvalues EBANDS = -245.13520085
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.93499318 eV
energy without entropy = -24.90238703 energy(sigma->0) = -24.92412447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4589605E-01 (-0.3136013E-02)
number of electron 27.0000013 magnetization 4.1237877
augmentation part 0.2042350 magnetization 1.3130425
Broyden mixing:
rms(total) = 0.61299E+00 rms(broyden)= 0.61299E+00
rms(prec ) = 0.69154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.3412 1.8530 0.8887 1.4903 0.3771 1.2348 1.2348 0.9418 0.9418 1.0993
1.0993 1.1115 0.5519 0.5519 0.9395 0.9395 0.5865 0.5865 0.0345 0.0149
0.0966 0.1871 0.1871 0.7503 0.7503 0.5872 0.5872 0.7397 0.7397 0.4028
0.4028 0.3545 0.3545 0.5518 0.5518 0.4996 0.4996 0.6440 0.6440 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.77261034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.37023814
PAW double counting = 900.95044199 -868.67379306
entropy T*S EENTRO = -0.03281449
eigenvalues EBANDS = -245.05740232
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.88909713 eV
energy without entropy = -24.85628264 energy(sigma->0) = -24.87815897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2402419E+00 (-0.3892388E-01)
number of electron 27.0000013 magnetization 4.1188038
augmentation part 0.2132765 magnetization 1.2901402
Broyden mixing:
rms(total) = 0.62607E+00 rms(broyden)= 0.62605E+00
rms(prec ) = 0.71959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.2545 0.9429 1.8368 1.8368 1.0579 1.0579 0.3765 1.2236 1.2236 1.0315
1.0315 1.0536 1.0536 1.0522 0.6248 0.6248 0.5586 0.5586 0.0292 0.1573
0.1573 0.0397 0.8823 0.1382 0.5414 0.5414 0.6879 0.6879 0.2386 0.7378
0.6732 0.6732 0.3563 0.3563 0.3885 0.5236 0.5236 0.5284 0.5284 0.6155
0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.74809644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.55839784
PAW double counting = 896.40035872 -864.12570646
entropy T*S EENTRO = -0.03136852
eigenvalues EBANDS = -245.02928330
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.64885518 eV
energy without entropy = -24.61748666 energy(sigma->0) = -24.63839901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.4042729E-02 (-0.1179165E-02)
number of electron 27.0000013 magnetization 4.1025163
augmentation part 0.2133468 magnetization 1.2805191
Broyden mixing:
rms(total) = 0.62730E+00 rms(broyden)= 0.62730E+00
rms(prec ) = 0.72034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.1578 1.9182 1.9182 0.9135 1.0598 1.0598 0.3920 1.2242 1.2242 1.1261
1.1261 0.9937 0.9937 1.0165 0.6184 0.6184 0.5815 0.5815 0.0324 0.2882
0.2882 0.0670 0.0670 0.1665 0.1665 0.8864 0.6536 0.6536 0.5485 0.5485
0.7525 0.3668 0.3668 0.5045 0.5045 0.4091 0.5764 0.5764 0.5900 0.5900
0.6157 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.76070223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.56601674
PAW double counting = 896.21521311 -863.94032671
entropy T*S EENTRO = -0.03074739
eigenvalues EBANDS = -245.02110895
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.64481245 eV
energy without entropy = -24.61406506 energy(sigma->0) = -24.63456332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.7987075E-01 (-0.1212332E-02)
number of electron 27.0000013 magnetization 4.0845064
augmentation part 0.2128872 magnetization 1.2637840
Broyden mixing:
rms(total) = 0.61159E+00 rms(broyden)= 0.61159E+00
rms(prec ) = 0.70195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.1665 2.0358 2.0358 0.8757 1.1917 1.1917 1.2690 1.2690 0.3417 1.1432
1.1432 0.5273 0.5273 0.7290 0.7290 1.0166 1.0166 0.9131 0.9131 0.6123
0.6123 0.0244 0.1396 0.1396 0.0571 0.0989 0.8022 0.5954 0.5954 0.6613
0.6613 0.5390 0.5390 0.3788 0.3788 0.3589 0.3589 0.5002 0.5002 0.6200
0.6200 0.6326 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.78860302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.52563291
PAW double counting = 895.63531228 -863.36522338
entropy T*S EENTRO = -0.03191396
eigenvalues EBANDS = -245.02673101
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.72468320 eV
energy without entropy = -24.69276925 energy(sigma->0) = -24.71404522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.8785332E-01 (-0.3265502E-02)
number of electron 27.0000013 magnetization 4.0941968
augmentation part 0.2126899 magnetization 1.2634276
Broyden mixing:
rms(total) = 0.59328E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.68481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.3279 2.3279 2.2101 1.0264 1.0573 1.0573 1.2854 1.2854 1.2430 1.2430
0.7289 0.7289 1.0377 1.0377 0.9427 0.9427 0.3320 0.3320 0.3545 0.3545
0.0327 0.0795 0.0795 0.1047 0.6499 0.6499 0.2245 0.2245 0.4368 0.4368
0.3815 0.3815 0.6203 0.6203 0.7740 0.7301 0.5979 0.5979 0.5823 0.5823
0.4816 0.5746 0.5746 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.80442034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.49687584
PAW double counting = 893.94131609 -861.67377204
entropy T*S EENTRO = -0.03636855
eigenvalues EBANDS = -245.06301049
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.81253652 eV
energy without entropy = -24.77616796 energy(sigma->0) = -24.80041367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2245956E+00 (-0.2320677E-01)
number of electron 27.0000013 magnetization 4.0194299
augmentation part 0.2123443 magnetization 1.2078939
Broyden mixing:
rms(total) = 0.61528E+00 rms(broyden)= 0.61526E+00
rms(prec ) = 0.70517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.1595 2.1595 0.7554 1.3892 1.3892 1.4401 0.5055 0.5055 1.2669 1.2669
0.9312 0.9312 1.1346 1.1346 0.6553 0.6553 0.0657 0.0494 0.8310 0.8310
0.0259 0.1123 0.1123 0.5131 0.5131 0.4348 0.4348 0.7797 0.7797 0.7748
0.6724 0.6724 0.3429 0.4585 0.4585 0.5474 0.5474 0.6188 0.6188 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.81472146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.59703633
PAW double counting = 897.90682096 -865.63321243
entropy T*S EENTRO = -0.03003539
eigenvalues EBANDS = -244.94067193
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.58794095 eV
energy without entropy = -24.55790556 energy(sigma->0) = -24.57792916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 922
total energy-change (2. order) : 0.9024332E+00 (-0.1488177E+00)
number of electron 27.0000014 magnetization 4.0746388
augmentation part 0.2049897 magnetization 1.2501322
Broyden mixing:
rms(total) = 0.63320E+00 rms(broyden)= 0.63288E+00
rms(prec ) = 0.72670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
2.1730 2.1730 0.7176 1.3786 1.3786 1.4505 0.5185 0.5185 0.9325 0.9325
1.2293 1.2293 1.1765 1.1765 0.6453 0.6453 0.8696 0.8696 0.9961 0.0579
0.0439 0.0148 0.1097 0.1097 0.5085 0.5085 0.4521 0.4521 0.7817 0.7817
0.7176 0.7176 0.3453 0.4603 0.4603 0.5588 0.5588 0.6153 0.6153 0.5364
0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.72057528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.27804010
PAW double counting = 909.95175917 -877.64679085
entropy T*S EENTRO = -0.04221842
eigenvalues EBANDS = -244.83256541
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.68550774 eV
energy without entropy = -23.64328931 energy(sigma->0) = -23.67143493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 994
total energy-change (2. order) : 0.5401932E+00 (-0.4486209E-01)
number of electron 27.0000014 magnetization 4.0509199
augmentation part 0.1542884 magnetization 1.2689756
Broyden mixing:
rms(total) = 0.56248E+00 rms(broyden)= 0.56192E+00
rms(prec ) = 0.77811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
2.2040 2.2040 0.6504 1.3980 1.3980 1.4112 0.5283 0.5283 1.2113 1.2113
1.1242 1.1242 0.8017 0.8017 0.7266 0.7266 0.0502 0.0361 1.0292 0.0171
0.1129 0.1129 0.8496 0.8496 0.9371 0.5150 0.5150 0.8305 0.4383 0.4383
0.6886 0.6886 0.3601 0.4673 0.4673 0.5244 0.5244 0.6952 0.5980 0.5980
0.5344 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.77930419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.70873995
PAW double counting = 916.61445438 -884.29566538
entropy T*S EENTRO = -0.06352954
eigenvalues EBANDS = -244.65685269
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.14531451 eV
energy without entropy = -23.08178497 energy(sigma->0) = -23.12413799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.1417162E+00 (-0.1284406E-01)
number of electron 27.0000014 magnetization 4.0329485
augmentation part 0.1848105 magnetization 1.2190509
Broyden mixing:
rms(total) = 0.60206E+00 rms(broyden)= 0.60200E+00
rms(prec ) = 0.77860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
2.2774 2.2774 0.5614 1.3611 1.3611 1.4486 1.4486 0.9965 0.9965 0.4932
0.4932 1.1017 1.1017 1.0970 1.0970 0.0760 0.0760 0.0355 0.7394 0.7394
1.0001 0.8557 0.8557 0.0732 0.5263 0.5263 0.2228 0.3118 0.3118 0.7939
0.5864 0.5864 0.7059 0.7059 0.4600 0.4600 0.3773 0.5353 0.5353 0.6649
0.5868 0.5385 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.84582255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.87290285
PAW double counting = 915.59076507 -883.27426636
entropy T*S EENTRO = -0.05461923
eigenvalues EBANDS = -244.61940103
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.00359830 eV
energy without entropy = -22.94897906 energy(sigma->0) = -22.98539189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 946
total energy-change (2. order) : 0.2120116E+00 (-0.3147066E-02)
number of electron 27.0000014 magnetization 4.0567870
augmentation part 0.1777912 magnetization 1.2420016
Broyden mixing:
rms(total) = 0.59288E+00 rms(broyden)= 0.59286E+00
rms(prec ) = 0.78860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
2.2116 2.2116 0.4239 1.4839 1.4839 1.1273 1.1273 1.3848 1.3848 0.5691
0.5691 1.1282 1.1282 0.6824 0.6824 0.1313 0.1313 1.1134 1.1134 0.0371
0.8694 0.8694 0.0530 0.2053 0.2053 0.9792 0.5200 0.5200 0.8339 0.7048
0.7048 0.4770 0.4770 0.3382 0.7040 0.7040 0.4463 0.4463 0.5240 0.5240
0.5975 0.5975 0.5373 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.93816777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.07563649
PAW double counting = 914.21095219 -881.89138425
entropy T*S EENTRO = -0.05838934
eigenvalues EBANDS = -244.51707696
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.79158668 eV
energy without entropy = -22.73319734 energy(sigma->0) = -22.77212357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2876245E+00 (-0.8432253E-02)
number of electron 27.0000014 magnetization 4.1905816
augmentation part 0.1871298 magnetization 1.3880585
Broyden mixing:
rms(total) = 0.59498E+00 rms(broyden)= 0.59495E+00
rms(prec ) = 0.73092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
2.1224 2.1224 1.8754 1.2321 1.2321 1.5851 0.4245 0.5338 0.5338 1.2015
1.2015 0.7172 0.7172 1.1381 1.1381 0.0358 0.7428 0.7428 0.9046 0.8400
0.8400 0.1958 0.1958 0.0456 0.1152 0.7749 0.7749 0.4731 0.4731 0.3639
0.3639 0.4714 0.4714 0.6416 0.6416 0.6421 0.5264 0.5264 0.5025 0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.86155529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.77128200
PAW double counting = 913.80260087 -881.48723068
entropy T*S EENTRO = -0.05361056
eigenvalues EBANDS = -244.57754052
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.07921122 eV
energy without entropy = -23.02560065 energy(sigma->0) = -23.06134103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1042
total energy-change (2. order) :-0.2008872E+00 (-0.2229949E-01)
number of electron 27.0000013 magnetization 4.1925341
augmentation part 0.1871052 magnetization 1.3932114
Broyden mixing:
rms(total) = 0.61416E+00 rms(broyden)= 0.61399E+00
rms(prec ) = 0.73476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
2.2180 2.0733 2.0733 1.2027 1.2027 0.4293 1.5547 1.4320 0.5030 0.5030
0.6824 0.6824 0.0445 1.1253 1.1253 0.2117 0.2117 0.0420 0.0577 1.0372
1.0372 0.9519 0.7748 0.7748 0.8263 0.8263 0.8604 0.4723 0.4723 0.3525
0.3525 0.4599 0.4599 0.6497 0.6497 0.6298 0.6298 0.5025 0.5025 0.5624
0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.11397890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.50529416
PAW double counting = 911.75056896 -879.45173499
entropy T*S EENTRO = -0.04933411
eigenvalues EBANDS = -244.24775653
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.28009843 eV
energy without entropy = -23.23076432 energy(sigma->0) = -23.26365373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) : 0.4954222E-01 (-0.1083781E-01)
number of electron 27.0000015 magnetization 4.2368363
augmentation part 0.2149607 magnetization 1.2917323
Broyden mixing:
rms(total) = 0.58065E+00 rms(broyden)= 0.58049E+00
rms(prec ) = 0.63896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
2.1438 2.1438 1.9516 1.3683 1.3683 0.4370 1.5644 0.4572 0.4572 1.2680
1.0932 1.0932 0.7124 0.7124 1.1645 1.1645 0.0378 0.0456 0.2770 0.2770
0.1427 0.7931 0.7931 0.9576 0.8600 0.8600 0.2006 0.6046 0.6046 0.8746
0.4638 0.4638 0.3807 0.6100 0.6100 0.6448 0.6448 0.4567 0.4567 0.6214
0.5304 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.16161307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.49988179
PAW double counting = 906.20762706 -873.91769825
entropy T*S EENTRO = -0.04539427
eigenvalues EBANDS = -244.14020244
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.23055621 eV
energy without entropy = -23.18516194 energy(sigma->0) = -23.21542478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3552669E+00 (-0.2725086E-01)
number of electron 27.0000016 magnetization 4.2441686
augmentation part 0.2076000 magnetization 1.2769241
Broyden mixing:
rms(total) = 0.54134E+00 rms(broyden)= 0.54107E+00
rms(prec ) = 0.61597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
2.0667 2.0667 1.7790 1.3884 1.3884 0.4105 1.4591 1.4591 1.1841 1.1841
0.6629 0.6629 1.1670 1.1670 0.0380 0.6469 0.6469 0.0425 0.2010 0.2010
0.7341 0.7341 0.1943 1.0164 0.8307 0.8307 0.9117 0.9117 0.3097 0.3097
0.4577 0.4577 0.4541 0.4541 0.6373 0.6373 0.6624 0.6624 0.6375 0.6375
0.5294 0.5698 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.26548969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.72990705
PAW double counting = 904.32597917 -872.03732752
entropy T*S EENTRO = -0.05708436
eigenvalues EBANDS = -243.89811693
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.87528932 eV
energy without entropy = -22.81820495 energy(sigma->0) = -22.85626119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.1011304E+00 (-0.5267717E-02)
number of electron 27.0000018 magnetization 4.2254773
augmentation part 0.2264738 magnetization 1.1666355
Broyden mixing:
rms(total) = 0.53452E+00 rms(broyden)= 0.53443E+00
rms(prec ) = 0.58172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
2.1864 2.1864 1.4774 1.4774 1.7388 0.4112 1.3450 1.3450 1.2222 1.2222
0.7318 0.7318 1.2143 1.2143 0.0408 0.4312 0.4312 0.8493 0.8493 1.0057
0.9747 0.9747 0.8590 0.8590 0.0416 0.2310 0.2310 0.1586 0.3094 0.3094
0.4584 0.4584 0.5131 0.5131 0.7057 0.7057 0.7239 0.4940 0.4940 0.4683
0.6066 0.6066 0.5967 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.22992222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.61821780
PAW double counting = 900.27197789 -867.98505635
entropy T*S EENTRO = -0.05254207
eigenvalues EBANDS = -243.92593772
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.97641971 eV
energy without entropy = -22.92387764 energy(sigma->0) = -22.95890569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.2308428E+00 (-0.3024642E-02)
number of electron 27.0000022 magnetization 4.3575867
augmentation part 0.2670115 magnetization 1.0127909
Broyden mixing:
rms(total) = 0.47671E+00 rms(broyden)= 0.47648E+00
rms(prec ) = 0.50345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7803
2.1490 2.1490 1.4134 1.4134 1.1295 1.1295 0.8799 0.8799 1.3154 1.2188
1.2188 0.0746 1.1505 1.1505 0.3786 0.3786 0.0585 0.1490 0.1490 0.6906
0.6906 0.9169 0.7528 0.7528 0.4967 0.4967 0.3787 0.3787 0.3435 0.4622
0.4622 0.5426 0.5426 0.8135 0.7429 0.7429 0.7019 0.7019 0.6073 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.17352909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.44323605
PAW double counting = 895.83298225 -863.55582077
entropy T*S EENTRO = -0.04706450
eigenvalues EBANDS = -244.03390943
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.20726253 eV
energy without entropy = -23.16019802 energy(sigma->0) = -23.19157436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.3964208E+00 (-0.2783269E+00)
number of electron 27.0000031 magnetization 4.3482764
augmentation part 0.2802815 magnetization 0.8730835
Broyden mixing:
rms(total) = 0.44667E+00 rms(broyden)= 0.44279E+00
rms(prec ) = 0.47694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
2.1475 2.1475 1.4289 1.4289 0.7798 0.7798 1.1204 1.1204 1.3211 1.2326
1.2326 0.1069 1.1722 1.1722 0.0655 0.2528 0.2528 0.1821 0.1821 1.0020
0.7190 0.7190 0.3058 0.3058 0.5331 0.5331 0.6921 0.6921 0.5091 0.5091
0.7938 0.7938 0.4326 0.4507 0.7320 0.7320 0.7187 0.5991 0.5991 0.6017
0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.89519144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.53099841
PAW double counting = 879.40800254 -847.13903210
entropy T*S EENTRO = -0.02648385
eigenvalues EBANDS = -244.01597829
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.81084177 eV
energy without entropy = -22.78435792 energy(sigma->0) = -22.80201382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.3505132E+00 (-0.1363043E-01)
number of electron 27.0000030 magnetization 4.3380888
augmentation part 0.2750952 magnetization 0.9121531
Broyden mixing:
rms(total) = 0.43905E+00 rms(broyden)= 0.43878E+00
rms(prec ) = 0.47161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.1508 2.1508 1.4656 1.4656 0.9461 0.9461 1.1408 1.1408 1.3342 1.2066
1.2066 1.2222 1.2222 0.0876 0.7110 0.7110 1.0172 0.2522 0.2522 0.0617
0.0969 0.7410 0.7410 0.2035 0.2035 0.5261 0.5261 0.8101 0.8101 0.3549
0.3549 0.5006 0.5006 0.7125 0.7125 0.6187 0.6187 0.6799 0.6085 0.6085
0.5098 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.89860103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.27974021
PAW double counting = 878.90482131 -846.63860205
entropy T*S EENTRO = -0.02698318
eigenvalues EBANDS = -244.10857314
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.16135492 eV
energy without entropy = -23.13437174 energy(sigma->0) = -23.15236053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.7182499E+00 (-0.3418557E-01)
number of electron 27.0000028 magnetization 4.3312154
augmentation part 0.2524393 magnetization 1.0381025
Broyden mixing:
rms(total) = 0.46275E+00 rms(broyden)= 0.46266E+00
rms(prec ) = 0.48958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
2.3099 2.3099 1.3362 1.3362 1.5176 1.5176 1.0917 1.0917 1.3214 1.2214
1.2214 1.1897 1.1897 0.0779 0.4800 0.4800 0.7814 0.7814 0.0698 0.0698
0.3283 0.3283 0.1640 0.5277 0.5277 0.6721 0.6721 0.3142 0.3142 0.8671
0.5337 0.5337 0.7453 0.7453 0.7210 0.7210 0.4210 0.4210 0.6643 0.6363
0.6363 0.5685 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.96424392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.72801565
PAW double counting = 884.57804874 -852.31048254
entropy T*S EENTRO = -0.04025965
eigenvalues EBANDS = -244.19752611
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.87960487 eV
energy without entropy = -23.83934522 energy(sigma->0) = -23.86618499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.6569521E+00 (-0.5215782E-01)
number of electron 27.0000026 magnetization 4.3464394
augmentation part 0.2253592 magnetization 1.2480035
Broyden mixing:
rms(total) = 0.53518E+00 rms(broyden)= 0.53507E+00
rms(prec ) = 0.57876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
2.3338 2.3338 1.3934 1.3934 1.6082 1.6082 0.8380 0.8380 1.1399 1.1399
1.3325 1.2136 1.2136 0.1182 1.1342 1.1342 0.2275 0.2275 0.8026 0.8026
0.0670 0.1423 0.1670 0.1670 0.8902 0.6677 0.6677 0.5275 0.5275 0.3134
0.8141 0.3605 0.5221 0.5221 0.7286 0.7286 0.6944 0.6944 0.6431 0.6431
0.4643 0.5715 0.5715 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.18701586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.30717743
PAW double counting = 887.66961767 -855.40813730
entropy T*S EENTRO = -0.03824641
eigenvalues EBANDS = -244.20679546
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.53655697 eV
energy without entropy = -24.49831056 energy(sigma->0) = -24.52380816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3183508E+00 (-0.3633039E-01)
number of electron 27.0000026 magnetization 4.3483687
augmentation part 0.2333098 magnetization 1.1063672
Broyden mixing:
rms(total) = 0.50147E+00 rms(broyden)= 0.50144E+00
rms(prec ) = 0.53613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
2.1120 1.3166 1.3166 1.5940 1.5940 1.4701 1.4701 1.3749 0.4772 0.4772
0.9400 0.9400 0.0605 0.7587 0.7587 1.1367 1.0779 0.0956 0.0956 0.0940
0.9145 0.9145 0.9026 0.4511 0.4511 0.2931 0.2931 0.5509 0.5509 0.6067
0.6067 0.4447 0.4447 0.7185 0.7185 0.6515 0.6515 0.6423 0.5836 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.32736774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18321805
PAW double counting = 887.44346618 -855.18757843
entropy T*S EENTRO = -0.04338797
eigenvalues EBANDS = -244.25010078
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.85490773 eV
energy without entropy = -24.81151977 energy(sigma->0) = -24.84044508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.3645942E+00 (-0.8940538E-01)
number of electron 27.0000022 magnetization 4.3384097
augmentation part 0.2299893 magnetization 1.0473238
Broyden mixing:
rms(total) = 0.50545E+00 rms(broyden)= 0.50503E+00
rms(prec ) = 0.57933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
2.0793 1.3150 1.3150 1.5309 1.5309 1.5177 1.4400 1.4400 0.2660 0.5944
0.5944 0.0231 0.0077 1.1374 1.0354 1.0354 0.0857 0.8114 0.8114 1.0022
0.9043 0.9043 0.2861 0.2861 0.6387 0.6387 0.5076 0.5076 0.3790 0.4707
0.4707 0.6183 0.6183 0.7005 0.6575 0.6575 0.6446 0.4933 0.5791 0.5791
0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.59407812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.09821353
PAW double counting = 897.59126887 -865.34420428
entropy T*S EENTRO = -0.05444838
eigenvalues EBANDS = -244.24309649
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.21950190 eV
energy without entropy = -25.16505352 energy(sigma->0) = -25.20135244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.5929475E-02 (-0.9220481E-02)
number of electron 27.0000021 magnetization 4.2810904
augmentation part 0.2389487 magnetization 0.8845625
Broyden mixing:
rms(total) = 0.45978E+00 rms(broyden)= 0.45946E+00
rms(prec ) = 0.52230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
2.0574 1.2742 1.2742 1.5087 1.5087 1.5996 1.4098 1.4098 0.3019 0.3019
0.6355 0.6355 0.0391 1.0710 1.0710 1.1324 0.0378 0.0683 0.8219 0.8219
0.9376 0.9376 0.9461 0.6847 0.6847 0.2638 0.2638 0.5366 0.5366 0.3562
0.5303 0.5303 0.4743 0.4743 0.6024 0.6024 0.7200 0.6791 0.6791 0.6338
0.5943 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.63788481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.09795519
PAW double counting = 897.38482974 -865.14183132
entropy T*S EENTRO = -0.05939306
eigenvalues EBANDS = -244.19595008
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.22543138 eV
energy without entropy = -25.16603832 energy(sigma->0) = -25.20563369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2225638E+00 (-0.6750085E-01)
number of electron 27.0000021 magnetization 4.2208907
augmentation part 0.2471112 magnetization 0.8215275
Broyden mixing:
rms(total) = 0.41344E+00 rms(broyden)= 0.41312E+00
rms(prec ) = 0.44815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
2.0308 1.8559 1.8559 0.8756 0.8756 1.2340 1.2340 1.4540 0.2100 0.2100
1.3186 1.3186 1.0764 1.0764 1.2368 0.0506 0.0518 0.0518 0.8303 0.8303
1.0368 0.8843 0.8843 0.2331 0.7483 0.7483 0.3412 0.3412 0.5230 0.5230
0.4901 0.4901 0.7451 0.6445 0.6445 0.6566 0.6566 0.6427 0.4508 0.4957
0.4957 0.5722 0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.51856230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.16102129
PAW double counting = 894.73478678 -862.48990256
entropy T*S EENTRO = -0.05734345
eigenvalues EBANDS = -244.15971028
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.00286755 eV
energy without entropy = -24.94552410 energy(sigma->0) = -24.98375307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) : 0.6082153E+00 (-0.1486449E+00)
number of electron 27.0000020 magnetization 4.1607801
augmentation part 0.2433481 magnetization 0.8901063
Broyden mixing:
rms(total) = 0.42026E+00 rms(broyden)= 0.41998E+00
rms(prec ) = 0.45593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
2.0610 2.0610 1.9979 0.9707 0.9707 1.3876 1.3876 1.5466 1.4428 0.3695
0.3695 1.2264 1.2264 0.9597 0.9597 0.0416 0.8302 0.8302 0.0187 0.0634
1.0499 0.9014 0.9014 0.2570 0.2570 0.8861 0.5011 0.5011 0.6526 0.6526
0.3316 0.4947 0.4947 0.7813 0.5860 0.5860 0.4993 0.4993 0.5617 0.5617
0.5485 0.6316 0.6854 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.48417199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.50883935
PAW double counting = 894.00490411 -861.76019931
entropy T*S EENTRO = -0.05455370
eigenvalues EBANDS = -243.93631373
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.39465229 eV
energy without entropy = -24.34009859 energy(sigma->0) = -24.37646773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1066
total energy-change (2. order) : 0.4806324E+00 (-0.4596352E-01)
number of electron 27.0000018 magnetization 4.1691565
augmentation part 0.2403683 magnetization 0.9979680
Broyden mixing:
rms(total) = 0.43755E+00 rms(broyden)= 0.43739E+00
rms(prec ) = 0.47221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
2.2208 0.9490 0.9490 1.7103 1.4193 1.4193 1.4174 1.4174 1.3910 0.4083
0.4083 0.1021 0.0554 0.0554 1.0260 1.0260 0.0596 0.8966 0.8966 1.0868
0.6256 0.6256 0.3233 0.3233 0.9684 0.4346 0.4346 0.3853 0.7235 0.7235
0.5751 0.5751 0.7677 0.7677 0.7504 0.4959 0.6401 0.6401 0.5489 0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.35380441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.86939200
PAW double counting = 892.86121951 -860.61429225
entropy T*S EENTRO = -0.04700274
eigenvalues EBANDS = -243.95637492
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.91401985 eV
energy without entropy = -23.86701711 energy(sigma->0) = -23.89835227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.7650254E+00 (-0.8149359E-01)
number of electron 27.0000024 magnetization 4.1153857
augmentation part 0.2772839 magnetization 0.5486684
Broyden mixing:
rms(total) = 0.32355E+00 rms(broyden)= 0.32307E+00
rms(prec ) = 0.34860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.1010 1.8071 0.9734 0.9734 1.4375 1.4375 1.4437 1.4048 1.4048 0.1338
0.0334 0.0334 0.4375 0.4375 0.0593 0.9938 0.9938 1.0610 0.6863 0.6863
0.3430 0.3430 0.8262 0.8262 0.9481 0.9481 0.4649 0.4649 0.3876 0.3876
0.8424 0.6742 0.6742 0.7817 0.5644 0.5644 0.5457 0.5457 0.6500 0.6500
0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.93074274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.31385242
PAW double counting = 894.52923907 -862.28314671
entropy T*S EENTRO = -0.04898901
eigenvalues EBANDS = -244.58610126
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.67904528 eV
energy without entropy = -24.63005626 energy(sigma->0) = -24.66271560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.2356605E+00 (-0.1610025E-01)
number of electron 27.0000023 magnetization 4.0720625
augmentation part 0.2684099 magnetization 0.6073973
Broyden mixing:
rms(total) = 0.33380E+00 rms(broyden)= 0.33378E+00
rms(prec ) = 0.34911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.1853 1.9381 1.0182 1.0182 1.3783 1.3783 1.4361 1.2724 1.2724 1.2646
1.2646 0.3837 0.3837 0.0692 0.0692 0.0438 1.0044 1.0044 1.1252 0.0575
0.7750 0.7750 0.3431 0.3431 0.6637 0.6637 0.3140 0.4214 0.4214 0.7425
0.7425 0.7920 0.7920 0.6115 0.6115 0.4997 0.4997 0.5387 0.6494 0.6494
0.6561 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.95399480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.47877813
PAW double counting = 894.15069141 -861.90671582
entropy T*S EENTRO = -0.04485478
eigenvalues EBANDS = -244.49413189
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44338478 eV
energy without entropy = -24.39853000 energy(sigma->0) = -24.42843319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.8366939E-02 (-0.1435438E-02)
number of electron 27.0000023 magnetization 4.0607722
augmentation part 0.2680913 magnetization 0.6069435
Broyden mixing:
rms(total) = 0.32666E+00 rms(broyden)= 0.32665E+00
rms(prec ) = 0.34081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
2.2650 1.8216 0.9497 0.9497 1.4917 1.4917 1.5032 1.5032 1.4145 1.2250
1.2250 0.1611 1.1702 0.8208 0.8208 0.3870 0.3870 0.0277 0.0033 1.0547
0.9712 0.9712 0.0659 0.6340 0.6340 0.3755 0.3755 0.3635 0.3635 0.4252
0.4252 0.7899 0.7899 0.6073 0.6073 0.7089 0.6380 0.6380 0.6638 0.6638
0.6383 0.5328 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.87778864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.49456621
PAW double counting = 893.94191931 -861.70212773
entropy T*S EENTRO = -0.04481293
eigenvalues EBANDS = -244.57361703
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.43501784 eV
energy without entropy = -24.39020492 energy(sigma->0) = -24.42008020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.8759780E-01 (-0.3453860E-02)
number of electron 27.0000024 magnetization 4.0573813
augmentation part 0.2742620 magnetization 0.5590645
Broyden mixing:
rms(total) = 0.32077E+00 rms(broyden)= 0.32076E+00
rms(prec ) = 0.33751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
2.0508 1.0590 1.0590 1.6618 1.6618 1.6942 1.6942 0.2766 1.5791 1.2986
1.2986 1.4072 0.9561 0.9561 0.0304 0.0393 0.0393 0.3649 0.3649 1.1576
0.3181 0.3181 0.9890 0.9890 0.6595 0.6595 0.8922 0.8922 0.4279 0.4279
0.3708 0.6119 0.6119 0.8088 0.7783 0.4427 0.6272 0.6272 0.6682 0.6682
0.5531 0.5531 0.6362 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.77461139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.43951493
PAW double counting = 894.21938976 -861.97987926
entropy T*S EENTRO = -0.04230993
eigenvalues EBANDS = -244.71156272
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.52261565 eV
energy without entropy = -24.48030571 energy(sigma->0) = -24.50851234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1616098E-01 (-0.3822804E-03)
number of electron 27.0000024 magnetization 4.0582341
augmentation part 0.2747507 magnetization 0.5537999
Broyden mixing:
rms(total) = 0.31669E+00 rms(broyden)= 0.31669E+00
rms(prec ) = 0.33413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.2622 2.2622 1.7685 1.0404 1.0404 1.4522 1.4522 0.1491 1.2209 1.2209
0.9438 0.9438 1.1532 1.1532 0.9609 0.9609 0.0008 0.0603 0.0603 0.6761
0.6761 0.3127 0.3127 0.3669 0.3669 0.5090 0.5090 0.3215 0.8186 0.7672
0.7672 0.4617 0.4617 0.7629 0.6759 0.6759 0.5984 0.5984 0.5853 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.77584095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.44886268
PAW double counting = 893.99757932 -861.75833776
entropy T*S EENTRO = -0.04327661
eigenvalues EBANDS = -244.70228431
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.50645467 eV
energy without entropy = -24.46317806 energy(sigma->0) = -24.49202914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) :-0.7889611E-01 (-0.1574751E-02)
number of electron 27.0000024 magnetization 4.0551011
augmentation part 0.2734601 magnetization 0.5528887
Broyden mixing:
rms(total) = 0.31386E+00 rms(broyden)= 0.31385E+00
rms(prec ) = 0.33221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.2895 2.2895 1.7603 1.0540 1.0540 1.4386 1.4386 0.1508 1.0075 1.0075
1.2035 1.2035 0.0041 0.0603 0.0603 1.1465 1.1465 0.9631 0.9631 0.3221
0.3221 0.6563 0.6563 0.3464 0.3464 0.5047 0.5047 0.3692 0.8650 0.8650
0.4849 0.4849 0.7535 0.7535 0.6103 0.6103 0.6938 0.6938 0.6399 0.5670
0.5983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.78663753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.39497595
PAW double counting = 894.30556266 -862.06749891
entropy T*S EENTRO = -0.04694073
eigenvalues EBANDS = -244.71165519
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.58535079 eV
energy without entropy = -24.53841006 energy(sigma->0) = -24.56970388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1465649E-01 (-0.1521332E-03)
number of electron 27.0000024 magnetization 4.0281250
augmentation part 0.2730334 magnetization 0.5294578
Broyden mixing:
rms(total) = 0.31380E+00 rms(broyden)= 0.31380E+00
rms(prec ) = 0.33191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
2.3109 2.3109 1.8486 1.0758 1.0758 1.2877 1.2877 0.1390 1.3314 1.3314
1.2310 1.2310 0.9467 0.9467 1.1790 0.0019 0.0584 0.0584 1.0214 1.0214
0.4166 0.4166 0.5872 0.5872 0.3319 0.3319 0.4639 0.4639 0.3818 0.3818
0.8386 0.6547 0.6547 0.7460 0.7460 0.5789 0.5789 0.6954 0.6954 0.6615
0.5927 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.78654624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.40465006
PAW double counting = 894.23523107 -861.99732053
entropy T*S EENTRO = -0.04699468
eigenvalues EBANDS = -244.70655694
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.57069429 eV
energy without entropy = -24.52369962 energy(sigma->0) = -24.55502940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.3216656E-01 (-0.1310814E-02)
number of electron 27.0000025 magnetization 3.9701639
augmentation part 0.2785259 magnetization 0.4191838
Broyden mixing:
rms(total) = 0.29509E+00 rms(broyden)= 0.29507E+00
rms(prec ) = 0.32056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
2.2671 2.2671 1.9796 1.7064 1.7064 1.0805 1.0805 1.3453 1.3453 1.1114
1.1114 0.1529 1.1605 1.1605 0.0097 0.0565 0.0565 0.5643 0.5643 1.0893
1.0893 0.3426 0.3426 0.4989 0.4989 0.8302 0.8302 0.4127 0.4127 0.4010
0.4010 0.8340 0.7846 0.7846 0.6418 0.6418 0.7033 0.7033 0.6751 0.5704
0.5704 0.5578 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.71148730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.42475017
PAW double counting = 893.62265330 -861.38632073
entropy T*S EENTRO = -0.05006832
eigenvalues EBANDS = -244.76489782
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.53852773 eV
energy without entropy = -24.48845941 energy(sigma->0) = -24.52183829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.4213197E+00 (-0.3945172E-01)
number of electron 27.0000027 magnetization 3.9681951
augmentation part 0.2931953 magnetization 0.3097157
Broyden mixing:
rms(total) = 0.27753E+00 rms(broyden)= 0.27743E+00
rms(prec ) = 0.32352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
2.1952 2.1952 1.8322 1.8322 1.9470 1.0941 1.0941 1.6081 0.1725 1.3849
0.6980 0.6980 0.0037 0.0558 0.0558 0.8987 0.8987 1.1462 1.1462 1.2706
1.1868 0.3259 0.3259 0.9639 0.9639 0.4862 0.4862 0.3100 0.4217 0.4217
0.8326 0.7330 0.7330 0.4359 0.7273 0.7273 0.6403 0.6403 0.5531 0.5531
0.5840 0.5840 0.6807 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.48782163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.68115111
PAW double counting = 894.11656239 -861.88005743
entropy T*S EENTRO = -0.04714439
eigenvalues EBANDS = -244.82674105
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.11720804 eV
energy without entropy = -24.07006364 energy(sigma->0) = -24.10149324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6297335E-01 (-0.4511957E-02)
number of electron 27.0000029 magnetization 3.9785277
augmentation part 0.3052114 magnetization 0.2241897
Broyden mixing:
rms(total) = 0.28258E+00 rms(broyden)= 0.28249E+00
rms(prec ) = 0.35150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.3172 2.3172 1.7076 1.7076 1.7510 0.2542 1.3838 1.3194 1.3194 0.8266
0.8266 1.0060 1.0060 1.0049 1.0049 0.0287 0.0671 0.1746 0.1746 1.0846
0.2989 0.2989 0.4363 0.4363 0.5152 0.5152 0.9305 0.8506 0.8506 0.4458
0.6802 0.6802 0.7616 0.7616 0.4988 0.5531 0.5531 0.7092 0.6201 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.34079266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.69973037
PAW double counting = 895.56152448 -863.32243210
entropy T*S EENTRO = -0.04497342
eigenvalues EBANDS = -244.93413432
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.05423469 eV
energy without entropy = -24.00926126 energy(sigma->0) = -24.03924354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.5421770E-01 (-0.4141928E-02)
number of electron 27.0000031 magnetization 3.9479032
augmentation part 0.3176956 magnetization 0.0723086
Broyden mixing:
rms(total) = 0.28929E+00 rms(broyden)= 0.28917E+00
rms(prec ) = 0.38940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
2.3263 2.3263 1.6322 1.6322 1.7058 1.7058 0.2943 1.4806 0.9690 0.9690
1.0988 1.0988 1.2254 1.2254 0.0273 0.8397 0.8397 0.5275 0.5275 0.0834
0.1706 0.1706 0.3457 0.3457 0.5262 0.5262 0.8747 0.8747 0.8522 0.6792
0.6792 0.7711 0.7711 0.4093 0.7182 0.5499 0.5499 0.6461 0.6461 0.5427
0.5427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.24592954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.62128820
PAW double counting = 895.85571363 -863.61551879
entropy T*S EENTRO = -0.04228300
eigenvalues EBANDS = -245.00856584
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.10845239 eV
energy without entropy = -24.06616938 energy(sigma->0) = -24.09435805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.1233032E+00 (-0.3304359E-02)
number of electron 27.0000033 magnetization 3.8947457
augmentation part 0.3261710 magnetization -0.0767273
Broyden mixing:
rms(total) = 0.29028E+00 rms(broyden)= 0.29021E+00
rms(prec ) = 0.41773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
2.5001 2.5001 2.0934 1.9678 1.6858 1.6858 0.1974 1.2636 1.2636 1.0403
1.0403 0.6702 0.6702 1.2456 1.2456 1.2012 0.0081 0.1030 0.1030 0.7841
0.7841 0.2771 0.2771 0.5239 0.5239 0.7396 0.7396 0.8483 0.8483 0.4401
0.4401 0.8490 0.7676 0.7676 0.6225 0.6225 0.7326 0.6495 0.6495 0.5424
0.5424 0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.26337545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.54847670
PAW double counting = 894.44971381 -862.21387687
entropy T*S EENTRO = -0.04129728
eigenvalues EBANDS = -245.03823943
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.23175555 eV
energy without entropy = -24.19045827 energy(sigma->0) = -24.21798979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.7504781E-01 (-0.3170037E-02)
number of electron 27.0000035 magnetization 3.8728284
augmentation part 0.3408704 magnetization -0.2209047
Broyden mixing:
rms(total) = 0.31580E+00 rms(broyden)= 0.31570E+00
rms(prec ) = 0.48126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
2.8524 2.8524 2.1101 2.0158 1.6190 1.6190 1.6382 1.6382 0.3115 1.0105
1.0105 1.2692 1.2692 0.5650 0.5650 0.0017 0.0961 0.0961 0.8123 0.8123
1.1259 0.5169 0.5169 0.7660 0.7660 0.2998 0.2998 0.8576 0.8576 0.4213
0.4694 0.4694 0.8315 0.7790 0.7790 0.6676 0.6676 0.7759 0.6597 0.6597
0.5916 0.5182 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.20520192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.62253992
PAW double counting = 893.30060141 -861.06743518
entropy T*S EENTRO = -0.03865206
eigenvalues EBANDS = -245.09540288
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.15670774 eV
energy without entropy = -24.11805568 energy(sigma->0) = -24.14382372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1042
total energy-change (2. order) : 0.4200167E-01 (-0.1034957E-02)
number of electron 27.0000036 magnetization 3.8766930
augmentation part 0.3511752 magnetization -0.2998570
Broyden mixing:
rms(total) = 0.34479E+00 rms(broyden)= 0.34474E+00
rms(prec ) = 0.53341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
2.8604 2.8604 1.8122 1.8122 2.0222 2.0222 1.6983 1.6983 0.2702 1.0052
1.0052 0.6944 0.6944 1.2424 1.2424 0.0084 0.1058 0.1058 1.1411 0.8585
0.8585 1.0119 0.3003 0.3003 0.7690 0.7690 0.3084 0.5228 0.5228 0.4284
0.4284 0.8490 0.8490 0.6724 0.6724 0.8160 0.7783 0.7198 0.7198 0.6426
0.5859 0.5576 0.5106 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.14772553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.66613166
PAW double counting = 892.63355082 -860.40044336
entropy T*S EENTRO = -0.03560324
eigenvalues EBANDS = -245.15745939
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.11470607 eV
energy without entropy = -24.07910283 energy(sigma->0) = -24.10283832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9694932E-03 (-0.1095911E-03)
number of electron 27.0000036 magnetization 3.9007628
augmentation part 0.3497289 magnetization -0.2629447
Broyden mixing:
rms(total) = 0.34055E+00 rms(broyden)= 0.34055E+00
rms(prec ) = 0.52563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
2.4535 2.4535 2.1051 1.6455 1.6455 1.7417 1.6911 1.6911 1.0676 1.0676
0.8266 0.8266 0.0273 0.0273 0.4485 0.4485 1.1752 1.0970 1.0970 0.1303
0.1303 0.6962 0.6962 0.5358 0.5358 0.8093 0.8093 0.8407 0.8407 0.3443
0.7044 0.7044 0.7169 0.4637 0.4637 0.6150 0.6150 0.4957 0.5664 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.15631046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.66498130
PAW double counting = 892.77797876 -860.54480051
entropy T*S EENTRO = -0.03608375
eigenvalues EBANDS = -245.14828386
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.11567556 eV
energy without entropy = -24.07959182 energy(sigma->0) = -24.10364765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.9662462E-01 (-0.2403595E-02)
number of electron 27.0000035 magnetization 3.9306775
augmentation part 0.3448698 magnetization -0.1965410
Broyden mixing:
rms(total) = 0.33236E+00 rms(broyden)= 0.33235E+00
rms(prec ) = 0.50535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
2.4610 2.4610 2.3166 2.1317 1.7060 1.7060 1.7365 1.7365 0.9036 0.9036
0.0278 0.0278 0.9276 0.9276 1.1394 1.0878 1.0878 0.1318 0.1318 0.4492
0.4492 0.6042 0.6042 0.9007 0.9007 0.7923 0.7923 0.4094 0.4094 0.6804
0.6804 0.7095 0.7095 0.4511 0.6517 0.6517 0.4811 0.6335 0.5593 0.5593
0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.12706768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.57504732
PAW double counting = 893.91016253 -861.67572915
entropy T*S EENTRO = -0.03711101
eigenvalues EBANDS = -245.18444515
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.21230019 eV
energy without entropy = -24.17518918 energy(sigma->0) = -24.19992985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1189474E+00 (-0.3031347E-02)
number of electron 27.0000034 magnetization 3.9578511
augmentation part 0.3389411 magnetization -0.1300641
Broyden mixing:
rms(total) = 0.31821E+00 rms(broyden)= 0.31819E+00
rms(prec ) = 0.47790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.7133 2.7133 2.3901 2.0003 1.8686 1.8686 1.5869 1.5869 0.8972 0.8972
1.1950 1.1096 1.1096 0.9787 0.9787 0.0248 0.0248 1.0257 0.7293 0.7293
0.1536 0.4881 0.4881 0.2433 0.2433 0.4263 0.4263 0.9400 0.7466 0.7466
0.7765 0.7765 0.4127 0.5919 0.5919 0.6724 0.6724 0.6553 0.6553 0.5687
0.5687 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.17880122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.48738502
PAW double counting = 894.65643139 -862.42220463
entropy T*S EENTRO = -0.03828499
eigenvalues EBANDS = -245.16261609
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.33124755 eV
energy without entropy = -24.29296256 energy(sigma->0) = -24.31848588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 998
total energy-change (2. order) :-0.9150363E-01 (-0.4565409E-02)
number of electron 27.0000034 magnetization 3.9614087
augmentation part 0.3327431 magnetization -0.0897038
Broyden mixing:
rms(total) = 0.30770E+00 rms(broyden)= 0.30769E+00
rms(prec ) = 0.45361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
2.7545 2.7545 2.2628 2.2268 1.6880 1.6880 1.8522 1.8522 0.8611 0.8611
0.9838 0.9838 0.0291 0.0291 1.1992 1.1230 1.1230 0.1723 0.1723 1.0934
0.1937 0.4699 0.4699 0.6853 0.6853 0.8499 0.8499 0.9222 0.3827 0.6768
0.6768 0.7410 0.7410 0.7563 0.7563 0.5455 0.5455 0.4737 0.6568 0.5385
0.5875 0.5875 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.20977349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.42923971
PAW double counting = 895.64026311 -863.40463177
entropy T*S EENTRO = -0.03919923
eigenvalues EBANDS = -245.16549247
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.42275118 eV
energy without entropy = -24.38355195 energy(sigma->0) = -24.40968477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.2110950E-01 (-0.4045595E-03)
number of electron 27.0000034 magnetization 3.9441430
augmentation part 0.3318045 magnetization -0.1049319
Broyden mixing:
rms(total) = 0.30585E+00 rms(broyden)= 0.30585E+00
rms(prec ) = 0.45072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.7597 2.7597 0.6445 1.7227 1.7227 1.9573 1.9573 2.1298 1.9634 1.3186
0.8375 0.8375 1.0205 1.0205 0.0041 0.0733 0.0733 0.0956 1.0975 1.0373
1.0373 0.9183 0.9183 0.7356 0.7356 0.4650 0.4650 0.3222 0.7621 0.7621
0.8286 0.7635 0.7635 0.6531 0.6531 0.5609 0.5609 0.4168 0.6893 0.4733
0.6110 0.5605 0.5605 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.21673375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.41728698
PAW double counting = 895.68756532 -863.45199517
entropy T*S EENTRO = -0.03924981
eigenvalues EBANDS = -245.16757723
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44386068 eV
energy without entropy = -24.40461088 energy(sigma->0) = -24.43077741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1861177E+00 (-0.8061174E-02)
number of electron 27.0000034 magnetization 3.9216033
augmentation part 0.3333403 magnetization -0.1227317
Broyden mixing:
rms(total) = 0.30674E+00 rms(broyden)= 0.30674E+00
rms(prec ) = 0.45374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.4965 2.2906 2.0940 2.0940 1.8745 1.8296 1.8296 1.5626 1.4861 1.4861
0.9040 0.9040 0.0303 0.0303 0.8867 0.8867 0.1058 0.4496 0.4496 1.0034
0.9384 0.9384 0.7135 0.7135 0.2841 0.3705 0.3705 0.6918 0.6918 0.8160
0.7609 0.7609 0.6288 0.6288 0.4562 0.6647 0.5200 0.5875 0.5642 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.18058623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.53493428
PAW double counting = 895.16741050 -862.93130147
entropy T*S EENTRO = -0.03952445
eigenvalues EBANDS = -245.13551858
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.25774298 eV
energy without entropy = -24.21821853 energy(sigma->0) = -24.24456817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.8383643E-01 (-0.2410695E-02)
number of electron 27.0000032 magnetization 3.8982430
augmentation part 0.3234712 magnetization -0.0553150
Broyden mixing:
rms(total) = 0.27626E+00 rms(broyden)= 0.27621E+00
rms(prec ) = 0.39968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
2.4552 2.3500 1.9143 1.9143 1.7351 1.7351 1.8145 1.7451 1.7451 1.6046
0.9420 0.9420 1.1925 0.0316 0.0316 0.8290 0.8290 0.1067 0.4733 0.4733
0.7651 0.7651 0.8778 0.8778 0.2872 0.3731 0.3731 0.8623 0.7522 0.7522
0.7568 0.7568 0.6496 0.6496 0.7245 0.4549 0.5148 0.5148 0.5837 0.5837
0.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.29144550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.62952706
PAW double counting = 895.97508852 -863.73804455
entropy T*S EENTRO = -0.04200356
eigenvalues EBANDS = -245.03387148
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.17390655 eV
energy without entropy = -24.13190300 energy(sigma->0) = -24.15990537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.1150590E+00 (-0.2232265E-02)
number of electron 27.0000033 magnetization 3.9060685
augmentation part 0.3282998 magnetization -0.0854404
Broyden mixing:
rms(total) = 0.28514E+00 rms(broyden)= 0.28514E+00
rms(prec ) = 0.42013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
2.4736 2.0884 2.0884 2.2054 1.9115 1.9115 1.7320 1.6638 1.3469 1.3469
1.0954 1.0954 1.4299 1.4299 0.0220 0.0136 1.1223 0.1070 0.4649 0.4649
0.8348 0.8348 0.2427 0.7331 0.7331 0.3761 0.3761 0.7619 0.7619 0.8431
0.8431 0.5857 0.5857 0.7604 0.7604 0.4547 0.5172 0.5172 0.6110 0.6110
0.6669 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.25507522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.71855521
PAW double counting = 896.20408467 -863.96811034
entropy T*S EENTRO = -0.04132643
eigenvalues EBANDS = -245.04381838
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.05884754 eV
energy without entropy = -24.01752111 energy(sigma->0) = -24.04507206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.3223233E-01 (-0.1800789E-02)
number of electron 27.0000032 magnetization 3.9046023
augmentation part 0.3253949 magnetization -0.0520071
Broyden mixing:
rms(total) = 0.27688E+00 rms(broyden)= 0.27687E+00
rms(prec ) = 0.40342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
1.3726 2.2827 2.2827 2.2342 2.0215 2.0215 1.6670 1.5995 1.5995 1.5081
1.5081 1.0767 1.0767 1.2880 0.9919 0.9919 0.0311 0.0136 0.1063 0.4419
0.4419 0.9992 0.2209 0.8990 0.8990 0.6787 0.6787 0.4245 0.4245 0.3715
0.7744 0.7744 0.6350 0.6350 0.7725 0.5408 0.5408 0.5504 0.5504 0.6541
0.6541 0.6013 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27597784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.73409871
PAW double counting = 895.74014037 -863.50394493
entropy T*S EENTRO = -0.04199324
eigenvalues EBANDS = -245.00578125
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.02661521 eV
energy without entropy = -23.98462197 energy(sigma->0) = -24.01261746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.9475825E-02 (-0.1187212E-03)
number of electron 27.0000032 magnetization 3.9027025
augmentation part 0.3253691 magnetization -0.0525668
Broyden mixing:
rms(total) = 0.27658E+00 rms(broyden)= 0.27658E+00
rms(prec ) = 0.40301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.4108 2.4108 2.2723 2.0012 2.0012 1.8542 1.8542 1.8087 0.5523 0.5523
1.5717 1.5717 1.1136 1.1136 1.2321 0.0078 0.0078 0.1065 0.8103 0.8103
0.6341 0.6341 0.3949 0.3949 0.9295 0.9295 0.9056 0.3355 0.4724 0.4724
0.6061 0.6061 0.7039 0.7039 0.7983 0.7440 0.7440 0.4367 0.4764 0.5527
0.5527 0.6453 0.6116 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27561495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.74133714
PAW double counting = 895.65863734 -863.42241641
entropy T*S EENTRO = -0.04201437
eigenvalues EBANDS = -245.00391110
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.01713938 eV
energy without entropy = -23.97512501 energy(sigma->0) = -24.00313459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) : 0.2064708E-01 (-0.5251345E-04)
number of electron 27.0000032 magnetization 3.9814313
augmentation part 0.3257824 magnetization 0.0243717
Broyden mixing:
rms(total) = 0.27732E+00 rms(broyden)= 0.27732E+00
rms(prec ) = 0.40459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
2.6946 2.6946 2.6720 2.1038 1.6024 1.6024 1.5134 1.5134 1.6017 1.5153
1.3135 1.3135 0.0547 1.0113 1.0113 0.0465 0.7488 0.7488 0.4479 0.4479
0.1428 0.9947 0.8968 0.3009 0.3277 0.3277 0.5544 0.5544 0.8189 0.4000
0.7045 0.7045 0.7254 0.7254 0.6207 0.6207 0.5412 0.5412 0.5212 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27177915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.75838931
PAW double counting = 895.35560404 -863.11935977
entropy T*S EENTRO = -0.04196887
eigenvalues EBANDS = -245.00422083
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.99649230 eV
energy without entropy = -23.95452344 energy(sigma->0) = -23.98250268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.5885963E+00 (-0.5324672E-01)
number of electron 27.0000030 magnetization 4.0293451
augmentation part 0.3079293 magnetization 0.1673839
Broyden mixing:
rms(total) = 0.26357E+00 rms(broyden)= 0.26347E+00
rms(prec ) = 0.35039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
2.9304 2.9304 2.8471 2.1333 1.5686 1.5686 1.4812 1.4812 1.6120 1.3174
1.3174 1.4044 0.0737 1.1490 1.0184 1.0184 0.0508 0.1302 0.7570 0.7570
0.4602 0.4602 0.9318 0.3089 0.3089 0.5652 0.5652 0.3597 0.8167 0.7285
0.7285 0.7075 0.7075 0.7173 0.4272 0.5210 0.5563 0.5563 0.5862 0.5862
0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.42854704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.33282225
PAW double counting = 902.08811357 -869.85147145
entropy T*S EENTRO = -0.04282067
eigenvalues EBANDS = -245.01002827
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.58508865 eV
energy without entropy = -24.54226798 energy(sigma->0) = -24.57081510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1531090E+00 (-0.2165342E-01)
number of electron 27.0000031 magnetization 4.1165418
augmentation part 0.3108991 magnetization 0.1724578
Broyden mixing:
rms(total) = 0.28054E+00 rms(broyden)= 0.28053E+00
rms(prec ) = 0.37817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
2.9953 2.9953 3.0966 2.0485 1.5056 1.5056 1.4186 1.4186 1.6487 1.6487
1.2764 1.2764 0.0757 1.1616 1.1616 1.0581 1.0581 0.0427 0.1339 0.4443
0.4443 0.7530 0.7530 0.2482 0.8644 0.8644 0.3570 0.3570 0.5730 0.5730
0.7583 0.7583 0.7104 0.7104 0.4119 0.5782 0.5782 0.6646 0.5396 0.5630
0.5630 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27616144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.21331425
PAW double counting = 912.43366023 -880.19056331
entropy T*S EENTRO = -0.04173762
eigenvalues EBANDS = -245.20355271
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73819764 eV
energy without entropy = -24.69646001 energy(sigma->0) = -24.72428509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.4141704E-01 (-0.7598270E-02)
number of electron 27.0000031 magnetization 4.1281184
augmentation part 0.3123718 magnetization 0.1431005
Broyden mixing:
rms(total) = 0.30334E+00 rms(broyden)= 0.30333E+00
rms(prec ) = 0.40118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
3.5004 2.7494 2.7494 1.8538 1.8538 1.4689 1.4689 1.7307 1.4945 1.4945
1.0587 1.0587 1.1224 1.1224 0.0709 1.1845 1.1845 0.0278 0.4987 0.4987
0.1409 0.7435 0.7435 0.9054 0.2494 0.7782 0.7782 0.5733 0.5733 0.3602
0.3602 0.7897 0.7897 0.6982 0.6982 0.4420 0.5267 0.5267 0.6840 0.5051
0.5824 0.5824 0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27350819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.16055851
PAW double counting = 916.07776172 -883.82944726
entropy T*S EENTRO = -0.03874602
eigenvalues EBANDS = -245.20307640
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.77961468 eV
energy without entropy = -24.74086865 energy(sigma->0) = -24.76669934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.2488818E-01 (-0.9652705E-03)
number of electron 27.0000031 magnetization 4.1069893
augmentation part 0.3114692 magnetization 0.1230458
Broyden mixing:
rms(total) = 0.30461E+00 rms(broyden)= 0.30461E+00
rms(prec ) = 0.40101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
3.6200 2.6972 2.6972 1.9139 1.7247 1.7247 1.5610 1.5610 1.4202 1.4202
1.0226 1.0226 1.2733 1.2733 1.2051 1.2051 0.0452 0.0452 0.1478 0.4482
0.4482 0.2276 0.8796 0.7995 0.7995 0.7583 0.7583 0.7911 0.7911 0.6225
0.6225 0.3652 0.3652 0.5303 0.5303 0.6592 0.6592 0.6877 0.4984 0.4984
0.5857 0.5857 0.5724 0.5724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.29508066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.14189252
PAW double counting = 914.97554443 -882.72731136
entropy T*S EENTRO = -0.03834023
eigenvalues EBANDS = -245.18805052
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.80450286 eV
energy without entropy = -24.76616262 energy(sigma->0) = -24.79172278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.1358462E-01 (-0.3600289E-03)
number of electron 27.0000031 magnetization 3.4518781
augmentation part 0.3123634 magnetization -0.5392337
Broyden mixing:
rms(total) = 0.29737E+00 rms(broyden)= 0.29737E+00
rms(prec ) = 0.39775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
2.6533 2.6533 2.5106 1.8697 1.8697 1.2500 1.2500 1.5130 1.5130 1.4510
1.3045 1.3045 0.0841 0.9457 0.9457 0.0423 1.0486 0.5959 0.5959 0.1573
0.2292 0.8180 0.8180 0.8155 0.6443 0.6443 0.5266 0.5266 0.4449 0.4449
0.6669 0.6669 0.6848 0.6848 0.6910 0.4210 0.4409 0.5807 0.5507 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.27925258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.15899945
PAW double counting = 915.21504664 -882.96880979
entropy T*S EENTRO = -0.03913987
eigenvalues EBANDS = -245.20460506
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.79091824 eV
energy without entropy = -24.75177837 energy(sigma->0) = -24.77787161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2697260E+01 (-0.5981698E+00)
number of electron 27.0000032 magnetization 3.4510014
augmentation part 0.3269175 magnetization -0.5057291
Broyden mixing:
rms(total) = 0.29641E+00 rms(broyden)= 0.29581E+00
rms(prec ) = 0.42895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
2.8255 2.8255 2.3893 1.5845 1.5845 1.7556 1.7556 1.7558 1.1512 1.1512
1.4834 1.4834 0.1809 0.9575 0.9575 0.0733 0.6677 0.6677 1.0106 0.1416
0.2296 0.4437 0.4437 0.8140 0.8140 0.6229 0.6229 0.8113 0.7340 0.7340
0.6640 0.6640 0.6891 0.3877 0.5070 0.5070 0.4385 0.5089 0.5089 0.5884
0.5598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.02696839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.49353205
PAW double counting = 908.14979882 -875.92802475
entropy T*S EENTRO = -0.03977794
eigenvalues EBANDS = -245.06906070
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.09365795 eV
energy without entropy = -22.05388001 energy(sigma->0) = -22.08039864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4335095E-01 (-0.6290856E-01)
number of electron 27.0000032 magnetization 3.4374446
augmentation part 0.3298422 magnetization -0.5059412
Broyden mixing:
rms(total) = 0.28758E+00 rms(broyden)= 0.28754E+00
rms(prec ) = 0.41829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
2.7788 2.7788 2.3841 1.5385 1.5385 1.7979 1.7027 1.7027 1.6108 1.6108
1.1735 1.1735 0.1817 0.9673 0.9673 0.0067 0.0540 1.0670 0.6471 0.6471
0.2011 0.2254 0.8414 0.8414 0.4201 0.4201 0.3718 0.3718 0.6311 0.6311
0.7050 0.7050 0.7961 0.5149 0.5149 0.7176 0.7176 0.6681 0.5055 0.5055
0.5655 0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.04623338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.51345720
PAW double counting = 907.45218265 -875.23035135
entropy T*S EENTRO = -0.03980395
eigenvalues EBANDS = -245.11310303
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.13700890 eV
energy without entropy = -22.09720495 energy(sigma->0) = -22.12374092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) :-0.4225673E-03 (-0.2122297E-02)
number of electron 27.0000032 magnetization 3.4308016
augmentation part 0.3281406 magnetization -0.4975084
Broyden mixing:
rms(total) = 0.28469E+00 rms(broyden)= 0.28469E+00
rms(prec ) = 0.41142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
2.7796 2.7796 2.1449 2.1449 1.9278 1.9278 1.2592 1.2592 1.4790 1.4790
1.5825 1.3275 0.1877 0.9430 0.9430 0.6745 0.6745 0.0041 0.0671 1.0085
0.4569 0.4569 0.8764 0.8764 0.2240 0.2470 0.8956 0.6681 0.6681 0.3241
0.7124 0.7124 0.4915 0.4915 0.5280 0.5280 0.4796 0.4796 0.6844 0.6844
0.6710 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.09958426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.53407854
PAW double counting = 906.28869883 -874.06970992
entropy T*S EENTRO = -0.04022284
eigenvalues EBANDS = -245.07753478
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.13743147 eV
energy without entropy = -22.09720863 energy(sigma->0) = -22.12402385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1357877E-01 (-0.3656428E-03)
number of electron 27.0000031 magnetization 3.4253802
augmentation part 0.3235417 magnetization -0.4614582
Broyden mixing:
rms(total) = 0.26785E+00 rms(broyden)= 0.26783E+00
rms(prec ) = 0.38517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
2.7126 2.7126 2.2611 2.2611 2.0344 1.4587 1.4587 1.8277 1.8277 1.3025
1.3025 0.1952 0.9743 0.9743 1.2648 0.0126 0.7462 0.7462 0.0630 0.9676
0.9676 1.0047 0.4485 0.4485 0.2217 0.6481 0.6481 0.3029 0.4014 0.4014
0.8405 0.7554 0.7554 0.4994 0.4994 0.6024 0.6024 0.7034 0.6730 0.6730
0.4646 0.5248 0.5248 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.14815858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.53988598
PAW double counting = 904.31286321 -872.09522613
entropy T*S EENTRO = -0.04100406
eigenvalues EBANDS = -245.04621363
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.15101024 eV
energy without entropy = -22.11000618 energy(sigma->0) = -22.13734222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.8363935E-01 (-0.2117208E-02)
number of electron 27.0000031 magnetization 3.4155280
augmentation part 0.3179061 magnetization -0.4221088
Broyden mixing:
rms(total) = 0.24886E+00 rms(broyden)= 0.24882E+00
rms(prec ) = 0.35443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
2.9047 2.4892 2.4892 2.1014 1.8461 1.8461 1.2202 1.2202 1.4174 1.4174
1.1400 1.1400 0.1988 1.2142 1.2142 0.0249 0.0758 0.4765 0.4765 0.2147
0.7735 0.7735 0.8150 0.8150 0.5915 0.5915 0.3665 0.3665 0.3596 0.8454
0.6807 0.6807 0.5383 0.5383 0.7061 0.7061 0.6920 0.6191 0.5442 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.24869347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.51033553
PAW double counting = 898.78638751 -866.57417732
entropy T*S EENTRO = -0.04235790
eigenvalues EBANDS = -244.99298690
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.23464959 eV
energy without entropy = -22.19229169 energy(sigma->0) = -22.22053029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) : 0.2686829E+00 (-0.2274473E-01)
number of electron 27.0000027 magnetization 3.4945599
augmentation part 0.2974038 magnetization -0.1028312
Broyden mixing:
rms(total) = 0.20380E+00 rms(broyden)= 0.20343E+00
rms(prec ) = 0.26359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
2.9054 2.4298 2.4298 2.0933 1.6952 1.6952 1.2761 1.2761 0.2205 1.1396
1.1396 1.3913 1.3913 1.1651 1.1651 1.1727 0.0579 0.0579 0.8605 0.8605
0.4869 0.4869 0.2073 0.5260 0.5260 0.7926 0.7926 0.3615 0.3996 0.3996
0.6677 0.6677 0.5353 0.5353 0.7540 0.7215 0.7215 0.6612 0.5498 0.5498
0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.63397835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.81110033
PAW double counting = 882.97560144 -850.77081920
entropy T*S EENTRO = -0.04983739
eigenvalues EBANDS = -244.62487649
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.96596669 eV
energy without entropy = -21.91612930 energy(sigma->0) = -21.94935423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.5131221E+00 (-0.2696063E-01)
number of electron 27.0000026 magnetization 3.5257561
augmentation part 0.2906940 magnetization -0.0255251
Broyden mixing:
rms(total) = 0.19757E+00 rms(broyden)= 0.19749E+00
rms(prec ) = 0.25675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
2.8986 2.6201 2.6201 1.9969 1.4736 1.4736 1.6663 1.6663 1.5201 1.5201
1.2970 1.2970 1.1612 1.1612 0.2412 1.0856 0.0619 0.0619 0.7797 0.7797
0.2036 0.4831 0.4831 0.4724 0.4724 0.7688 0.7688 0.7242 0.7242 0.5793
0.5793 0.3843 0.3843 0.4529 0.7399 0.7215 0.7215 0.6191 0.6191 0.6037
0.5727 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -596.87925832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.33107382
PAW double counting = 871.08038706 -838.89145862
entropy T*S EENTRO = -0.05432149
eigenvalues EBANDS = -244.39235417
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.47908876 eV
energy without entropy = -22.42476727 energy(sigma->0) = -22.46098159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.7987699E-01 (-0.2186133E-01)
number of electron 27.0000024 magnetization 3.5302300
augmentation part 0.2753266 magnetization 0.1557434
Broyden mixing:
rms(total) = 0.22234E+00 rms(broyden)= 0.22211E+00
rms(prec ) = 0.25969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.8429 2.5985 2.5985 2.1021 1.9794 1.6412 1.6412 1.5465 1.5465 1.2506
1.2506 1.1359 1.1359 0.2244 1.3324 1.0103 1.0103 0.0625 0.0625 1.0782
0.4782 0.4782 0.2039 0.3241 0.3241 0.7506 0.7506 0.3549 0.7687 0.7687
0.5968 0.5968 0.7628 0.7628 0.5933 0.5933 0.7316 0.5832 0.5832 0.6251
0.6251 0.5545 0.5545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.16437076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.35357250
PAW double counting = 853.38680326 -821.21313990
entropy T*S EENTRO = -0.05256946
eigenvalues EBANDS = -244.03635038
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.39921177 eV
energy without entropy = -22.34664231 energy(sigma->0) = -22.38168862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3730583E+00 (-0.2854996E-01)
number of electron 27.0000024 magnetization 3.5282399
augmentation part 0.2767384 magnetization 0.1756350
Broyden mixing:
rms(total) = 0.25947E+00 rms(broyden)= 0.25943E+00
rms(prec ) = 0.29114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.5163 2.5163 2.6966 2.2360 1.9879 1.8700 1.8700 1.4339 1.4339 1.1433
1.1433 1.1987 1.1987 1.2050 1.2050 0.1455 1.1632 1.1632 0.0608 0.1428
0.1428 0.5399 0.5399 0.2892 0.2892 0.7478 0.7478 0.7708 0.7708 0.5577
0.5577 0.3854 0.3854 0.6010 0.6010 0.7447 0.7447 0.7490 0.4646 0.5913
0.5913 0.5662 0.6360 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.32860014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.61644675
PAW double counting = 838.59545092 -806.43452614
entropy T*S EENTRO = -0.04766801
eigenvalues EBANDS = -243.75409982
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.02615347 eV
energy without entropy = -21.97848546 energy(sigma->0) = -22.01026414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.5846293E-01 (-0.2576930E-02)
number of electron 27.0000024 magnetization 3.5527588
augmentation part 0.2776033 magnetization 0.2027631
Broyden mixing:
rms(total) = 0.25706E+00 rms(broyden)= 0.25705E+00
rms(prec ) = 0.28891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
2.6570 2.6570 2.5579 1.9119 1.7814 1.1753 1.1753 1.4687 1.4687 1.5493
0.0725 0.9858 0.9858 1.1885 1.1885 0.3579 0.3579 0.0688 0.9219 0.9219
0.1747 0.1747 0.6144 0.6144 0.8359 0.7311 0.7311 0.3199 0.3670 0.3670
0.5338 0.5338 0.4309 0.6844 0.6844 0.6423 0.6423 0.6269 0.6109 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.33959839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.65313311
PAW double counting = 837.50282331 -805.34266852
entropy T*S EENTRO = -0.04733439
eigenvalues EBANDS = -243.72088863
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.96769055 eV
energy without entropy = -21.92035616 energy(sigma->0) = -21.95191242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.3981448E+00 (-0.2363628E-01)
number of electron 27.0000026 magnetization 3.5148674
augmentation part 0.2845075 magnetization 0.0725340
Broyden mixing:
rms(total) = 0.27065E+00 rms(broyden)= 0.27062E+00
rms(prec ) = 0.30537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
2.6206 2.6206 2.5136 1.9147 1.7817 0.9467 0.9467 0.2253 1.2872 1.2872
1.3254 1.3254 0.9331 0.9331 1.0176 1.0176 0.4196 0.4196 0.1535 0.1535
0.1319 1.0494 0.9056 0.9056 0.2243 0.3410 0.3410 0.5172 0.5172 0.4214
0.6303 0.6303 0.7775 0.7775 0.5917 0.5917 0.7085 0.7085 0.6574 0.6574
0.5963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.39886836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.30883181
PAW double counting = 832.71517118 -800.55843071
entropy T*S EENTRO = -0.04772511
eigenvalues EBANDS = -243.71165706
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.36583530 eV
energy without entropy = -22.31811019 energy(sigma->0) = -22.34992693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7074547E+00 (-0.4598531E-01)
number of electron 27.0000025 magnetization 3.4892180
augmentation part 0.2852860 magnetization 0.0881781
Broyden mixing:
rms(total) = 0.31728E+00 rms(broyden)= 0.31727E+00
rms(prec ) = 0.35041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
2.5190 2.5190 2.5353 1.1721 1.1721 1.8930 1.8930 0.3244 1.4405 1.4405
1.1367 1.1367 1.2755 1.2755 1.1665 0.8332 0.8332 0.1126 0.1126 0.1105
0.5054 0.5054 0.2036 0.2833 0.2833 0.8375 0.8375 0.3564 0.8314 0.8314
0.5372 0.5372 0.5011 0.5516 0.5516 0.6420 0.6420 0.6936 0.6936 0.6446
0.6446 0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.46856265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.84386532
PAW double counting = 827.59280613 -795.44246087
entropy T*S EENTRO = -0.04499526
eigenvalues EBANDS = -243.46587621
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.65838057 eV
energy without entropy = -21.61338531 energy(sigma->0) = -21.64338215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.8028404E+00 (-0.4114196E-01)
number of electron 27.0000025 magnetization 3.4704795
augmentation part 0.2891698 magnetization 0.0822069
Broyden mixing:
rms(total) = 0.34702E+00 rms(broyden)= 0.34702E+00
rms(prec ) = 0.38132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
2.5221 2.5221 2.5117 1.3802 1.3802 1.8695 1.8695 0.6128 1.4356 1.4356
1.1278 1.1278 1.2796 1.2796 0.8831 0.8831 1.1659 0.0640 0.0640 0.6029
0.6029 0.8617 0.8617 0.1788 0.1788 0.2930 0.2930 0.8863 0.3127 0.3968
0.4780 0.4780 0.5495 0.5495 0.6950 0.6950 0.7299 0.6787 0.6787 0.5766
0.5902 0.6468 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.50650556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.45482915
PAW double counting = 819.68795221 -787.53780272
entropy T*S EENTRO = -0.04210021
eigenvalues EBANDS = -243.23875603
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.85554020 eV
energy without entropy = -20.81343999 energy(sigma->0) = -20.84150680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1018
total energy-change (2. order) : 0.8619357E+00 (-0.2372120E-01)
number of electron 27.0000025 magnetization 3.4508345
augmentation part 0.2894069 magnetization 0.0922654
Broyden mixing:
rms(total) = 0.37335E+00 rms(broyden)= 0.37334E+00
rms(prec ) = 0.40730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
2.0751 2.0751 2.3965 2.3965 2.3975 2.0457 1.6948 1.6948 0.8934 0.8934
1.4282 1.2787 1.2787 0.1716 1.0773 1.0773 1.1652 0.4032 0.4032 0.1161
0.1161 0.9001 0.9001 0.1836 0.3101 0.3101 0.6927 0.6927 0.8741 0.3391
0.4867 0.4867 0.4329 0.5641 0.5641 0.7280 0.7108 0.7108 0.6675 0.6675
0.5827 0.5827 0.6598 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.57013678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.15495374
PAW double counting = 810.88750074 -778.73939163
entropy T*S EENTRO = -0.03800702
eigenvalues EBANDS = -243.01536648
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.99360446 eV
energy without entropy = -19.95559744 energy(sigma->0) = -19.98093546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.9519493E+00 (-0.2714212E-01)
number of electron 27.0000025 magnetization 3.3448549
augmentation part 0.2910026 magnetization 0.0046884
Broyden mixing:
rms(total) = 0.41771E+00 rms(broyden)= 0.41771E+00
rms(prec ) = 0.45214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
3.2887 3.2887 2.0909 1.9154 1.9154 1.5867 1.5867 1.2603 1.2603 0.1087
1.1282 1.1282 1.1357 1.1357 1.1380 0.9091 0.9091 0.5870 0.5870 1.0535
0.1285 0.1285 0.2060 0.3054 0.3054 0.3516 0.7818 0.7148 0.7148 0.5907
0.5907 0.4567 0.5310 0.5310 0.6500 0.6500 0.6014 0.6014 0.5801 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.68602971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.93024029
PAW double counting = 796.41553966 -764.27201304
entropy T*S EENTRO = -0.03233383
eigenvalues EBANDS = -242.72390152
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.04165519 eV
energy without entropy = -19.00932136 energy(sigma->0) = -19.03087724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.2939379E+01 (-0.1459281E+00)
number of electron 27.0000027 magnetization 3.2915795
augmentation part 0.3099730 magnetization -0.1343118
Broyden mixing:
rms(total) = 0.61981E+00 rms(broyden)= 0.61976E+00
rms(prec ) = 0.66964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
3.2023 3.2023 2.2470 2.2470 1.7807 1.2242 1.2242 1.5564 1.5564 1.1025
1.1025 1.1912 1.1912 1.1347 1.1347 0.0707 1.0850 1.0850 0.5369 0.5369
0.1292 0.1292 0.2044 0.3228 0.3228 0.3496 0.3496 0.7921 0.5739 0.5739
0.7005 0.7005 0.4597 0.6153 0.6153 0.6604 0.6604 0.6005 0.6005 0.5474
0.5474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.92456991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.49276550
PAW double counting = 780.09221530 -747.96077495
entropy T*S EENTRO = -0.03207995
eigenvalues EBANDS = -242.09667467
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.10227571 eV
energy without entropy = -16.07019576 energy(sigma->0) = -16.09158240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) : 0.1178553E+01 (-0.1802105E-01)
number of electron 27.0000028 magnetization 3.2941673
augmentation part 0.3193303 magnetization -0.2101352
Broyden mixing:
rms(total) = 0.66262E+00 rms(broyden)= 0.66259E+00
rms(prec ) = 0.72122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
3.3005 3.3005 2.2353 2.2353 1.7461 1.1512 1.1512 1.5282 1.5282 1.3464
1.1172 1.1172 1.1931 1.1931 0.1210 1.0933 1.0933 0.4768 0.4768 1.0300
0.1206 0.1206 0.3236 0.3236 0.1966 0.3220 0.5207 0.5207 0.8162 0.7150
0.7150 0.4344 0.5964 0.5964 0.5844 0.5844 0.6629 0.6629 0.6261 0.5675
0.5675 0.5622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.85752065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59243506
PAW double counting = 779.83725318 -747.70690383
entropy T*S EENTRO = -0.03550464
eigenvalues EBANDS = -242.08032502
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.92372294 eV
energy without entropy = -14.88821829 energy(sigma->0) = -14.91188806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.3730021E+00 (-0.4753057E-02)
number of electron 27.0000027 magnetization 3.2848783
augmentation part 0.3110216 magnetization -0.1432590
Broyden mixing:
rms(total) = 0.64808E+00 rms(broyden)= 0.64807E+00
rms(prec ) = 0.69936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
3.2043 3.2043 2.2222 2.2222 1.7824 1.1218 1.1218 1.5130 1.5130 0.6180
0.6180 1.3569 1.3090 1.3090 0.1509 1.1569 1.1569 0.9983 0.9983 1.0111
0.1206 0.1206 0.3196 0.3196 0.1914 0.7884 0.7884 0.5305 0.5305 0.3121
0.7366 0.5932 0.5932 0.6486 0.6486 0.6618 0.6618 0.5762 0.5762 0.4764
0.4764 0.4167 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.92485775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.24138202
PAW double counting = 781.64031914 -749.51477760
entropy T*S EENTRO = -0.03131322
eigenvalues EBANDS = -242.03432059
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.29672503 eV
energy without entropy = -15.26541181 energy(sigma->0) = -15.28628729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1054
total energy-change (2. order) : 0.1773073E+00 (-0.8786225E-03)
number of electron 27.0000027 magnetization 3.2751741
augmentation part 0.3112271 magnetization -0.1541649
Broyden mixing:
rms(total) = 0.65356E+00 rms(broyden)= 0.65356E+00
rms(prec ) = 0.70486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9374
3.0679 3.0679 2.2164 2.2164 1.7659 1.7250 1.7250 0.7321 0.7321 1.1704
1.1704 1.4410 1.4410 1.1493 1.1493 1.1792 0.1118 0.9460 0.9460 0.9317
0.1316 0.1316 0.3232 0.3232 0.1837 0.6698 0.6698 0.6928 0.6928 0.3042
0.6883 0.6883 0.7387 0.5110 0.5110 0.4250 0.5637 0.5637 0.4678 0.6655
0.6655 0.5884 0.5884 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -597.95264138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.40634189
PAW double counting = 782.11411208 -749.99117322
entropy T*S EENTRO = -0.03137114
eigenvalues EBANDS = -241.99152895
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.11941777 eV
energy without entropy = -15.08804662 energy(sigma->0) = -15.10896072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4759323E+00 (-0.5175459E-02)
number of electron 27.0000027 magnetization 3.2736065
augmentation part 0.3124799 magnetization -0.1616563
Broyden mixing:
rms(total) = 0.68722E+00 rms(broyden)= 0.68722E+00
rms(prec ) = 0.74282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
2.5412 2.5412 2.0639 2.0639 1.4912 1.4912 1.8302 1.6139 1.6139 1.5392
1.5392 0.6859 0.6859 0.0165 1.0624 1.0624 0.1009 0.9759 0.1806 0.3196
0.3196 0.7915 0.7915 0.2637 0.8214 0.8214 0.6018 0.6018 0.6477 0.6477
0.5054 0.5054 0.6863 0.6863 0.4380 0.4380 0.5069 0.5069 0.5842 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.08252952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.79564216
PAW double counting = 783.05992789 -750.94411324
entropy T*S EENTRO = -0.03157347
eigenvalues EBANDS = -241.76768221
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.64348543 eV
energy without entropy = -14.61191196 energy(sigma->0) = -14.63296094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) : 0.1068462E+00 (-0.2694238E-01)
number of electron 27.0000028 magnetization 3.2972074
augmentation part 0.3170820 magnetization -0.1842005
Broyden mixing:
rms(total) = 0.75105E+00 rms(broyden)= 0.75105E+00
rms(prec ) = 0.81223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
2.5325 2.5325 2.0356 2.0356 1.9610 1.5135 1.5135 1.7283 1.6406 1.6406
1.3713 0.6848 0.6848 0.0594 1.1390 1.1390 0.1010 0.9049 0.9049 0.6532
0.6532 0.1903 0.3246 0.3246 0.2576 0.8457 0.8457 0.8018 0.6392 0.6392
0.5084 0.5084 0.4069 0.6544 0.6544 0.5092 0.5092 0.5468 0.5468 0.5591
0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.25582293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.79955847
PAW double counting = 807.94922908 -775.84478121
entropy T*S EENTRO = -0.03374679
eigenvalues EBANDS = -241.47791884
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.53663925 eV
energy without entropy = -14.50289246 energy(sigma->0) = -14.52539032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1186562E+01 (-0.2102563E-01)
number of electron 27.0000027 magnetization 3.3365193
augmentation part 0.3152054 magnetization -0.1073765
Broyden mixing:
rms(total) = 0.80651E+00 rms(broyden)= 0.80650E+00
rms(prec ) = 0.87006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
2.6106 2.6106 2.2190 2.2190 2.1152 1.7263 1.7263 1.8219 1.6270 1.6270
0.1157 0.9677 0.9677 0.5994 0.5994 1.1663 0.9813 0.9813 1.0013 1.0013
0.0879 0.1165 0.1890 0.3396 0.3396 0.8473 0.8473 0.4903 0.4903 0.6544
0.6544 0.7154 0.7154 0.4174 0.5982 0.5982 0.5028 0.5028 0.5430 0.5430
0.5372 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.61412265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75313226
PAW double counting = 851.33319019 -819.23497157
entropy T*S EENTRO = -0.03244921
eigenvalues EBANDS = -240.88169925
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.35007727 eV
energy without entropy = -13.31762805 energy(sigma->0) = -13.33926086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.6763461E+00 (-0.1035493E-01)
number of electron 27.0000026 magnetization 3.3432878
augmentation part 0.3056269 magnetization -0.0479376
Broyden mixing:
rms(total) = 0.75694E+00 rms(broyden)= 0.75693E+00
rms(prec ) = 0.80649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.7062 2.7062 2.3958 2.3958 2.0323 1.6600 1.6600 1.8543 1.6196 1.6196
1.2233 1.2233 1.2571 0.6378 0.6378 0.0285 0.8915 0.8915 1.0385 1.0385
0.0951 0.4969 0.4969 0.2097 0.2097 0.8306 0.8306 0.2751 0.4694 0.4694
0.3743 0.6602 0.6602 0.6805 0.6805 0.5933 0.5933 0.6722 0.4802 0.4802
0.5551 0.5551 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.65118134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.14571541
PAW double counting = 988.42627959 -956.32025858
entropy T*S EENTRO = -0.02882756
eigenvalues EBANDS = -240.92499386
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.02642337 eV
energy without entropy = -13.99759581 energy(sigma->0) = -14.01681418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.1021150E+01 (-0.1387986E-01)
number of electron 27.0000025 magnetization 3.3414289
augmentation part 0.3023343 magnetization -0.0199411
Broyden mixing:
rms(total) = 0.79145E+00 rms(broyden)= 0.79144E+00
rms(prec ) = 0.84190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
3.2622 3.2622 2.3866 2.3866 2.0252 1.9122 1.6789 1.6789 1.5634 1.5634
1.2365 1.2365 1.2064 1.2064 0.5947 0.5947 0.0447 1.0842 0.6915 0.6915
0.0935 0.8875 0.8875 0.1978 0.1978 0.8288 0.8288 0.4009 0.4009 0.6752
0.6752 0.4450 0.4450 0.3759 0.4061 0.6170 0.6170 0.6899 0.6899 0.5361
0.5361 0.6451 0.5544 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.85428094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.98970046
PAW double counting = 923.45759900 -891.35269621
entropy T*S EENTRO = -0.02787200
eigenvalues EBANDS = -240.54456645
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.00527318 eV
energy without entropy = -12.97740118 energy(sigma->0) = -12.99598252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6184813E+00 (-0.1217556E-01)
number of electron 27.0000023 magnetization 3.3212774
augmentation part 0.2874157 magnetization 0.0957977
Broyden mixing:
rms(total) = 0.80861E+00 rms(broyden)= 0.80858E+00
rms(prec ) = 0.85789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
3.7928 3.7928 1.7202 1.7202 1.8352 1.8352 1.8516 1.4858 1.4858 1.5212
1.5212 0.5090 0.5090 1.1176 1.1176 0.0235 1.1103 0.0952 0.9186 0.9186
0.2090 0.2090 0.5911 0.5911 0.4849 0.4849 0.7264 0.7264 0.7683 0.7683
0.7263 0.3164 0.6528 0.5473 0.5473 0.5705 0.5705 0.4454 0.4454 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.15345329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.48942917
PAW double counting = 900.61624172 -868.51663179
entropy T*S EENTRO = -0.01594854
eigenvalues EBANDS = -240.13327213
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.38679189 eV
energy without entropy = -12.37084336 energy(sigma->0) = -12.38147571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.2544619E+00 (-0.2250470E-02)
number of electron 27.0000024 magnetization 3.3176023
augmentation part 0.2899814 magnetization 0.0637408
Broyden mixing:
rms(total) = 0.79876E+00 rms(broyden)= 0.79876E+00
rms(prec ) = 0.84733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
3.8615 3.8615 1.6612 1.6612 1.9436 1.9436 1.9443 1.5493 1.5493 1.5657
1.5657 0.5426 0.5426 1.1263 1.1263 0.0373 1.1108 0.0803 0.9242 0.9242
0.1583 0.2383 0.2383 0.6269 0.6269 0.4512 0.4512 0.7492 0.7492 0.7617
0.7617 0.7397 0.4165 0.4165 0.6545 0.5629 0.5629 0.5160 0.5160 0.5709
0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.06763761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.29493734
PAW double counting = 849.76355104 -817.66529691
entropy T*S EENTRO = -0.01846141
eigenvalues EBANDS = -240.27518926
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.64125383 eV
energy without entropy = -12.62279242 energy(sigma->0) = -12.63510003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1074293E+01 (-0.1046503E-01)
number of electron 27.0000025 magnetization 3.3185472
augmentation part 0.2936892 magnetization 0.0439442
Broyden mixing:
rms(total) = 0.85194E+00 rms(broyden)= 0.85194E+00
rms(prec ) = 0.90497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
3.8102 3.8102 1.7896 1.7896 1.9085 1.9085 1.9725 1.4580 1.4580 1.5737
1.5737 1.2891 1.2891 0.5648 0.5648 0.0438 0.9397 0.9397 1.1033 0.0664
0.1833 0.1833 0.2564 0.4594 0.4594 0.7953 0.7953 0.5987 0.5987 0.7970
0.7677 0.4364 0.4364 0.5801 0.5801 0.6714 0.6714 0.4559 0.5377 0.5377
0.5667 0.5667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.29408098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.22136580
PAW double counting = 1003.97830665 -971.88548188
entropy T*S EENTRO = -0.02159847
eigenvalues EBANDS = -239.89231489
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.56696080 eV
energy without entropy = -11.54536233 energy(sigma->0) = -11.55976131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.5287053E-01 (-0.1049516E-02)
number of electron 27.0000025 magnetization 3.3230165
augmentation part 0.2933782 magnetization 0.0500356
Broyden mixing:
rms(total) = 0.85396E+00 rms(broyden)= 0.85396E+00
rms(prec ) = 0.90662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
3.8820 3.8820 1.8302 1.8302 2.0336 1.8356 1.8356 1.6370 1.6370 1.3576
1.3576 1.3906 1.3906 0.5675 0.5675 0.9938 0.9938 0.0620 0.0620 1.0853
0.2146 0.2146 0.2208 0.8045 0.8045 0.8101 0.4185 0.4185 0.6093 0.6093
0.7659 0.4807 0.4807 0.5983 0.5983 0.6929 0.5476 0.5476 0.6370 0.4947
0.4947 0.5566 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.34769492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.27660497
PAW double counting = 955.84634722 -923.75484202
entropy T*S EENTRO = -0.02108806
eigenvalues EBANDS = -239.84026043
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.51409027 eV
energy without entropy = -11.49300221 energy(sigma->0) = -11.50706092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.2155009E+00 (-0.6859353E-03)
number of electron 27.0000025 magnetization 3.3289338
augmentation part 0.2929668 magnetization 0.0588433
Broyden mixing:
rms(total) = 0.84343E+00 rms(broyden)= 0.84343E+00
rms(prec ) = 0.89602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
3.8520 3.8520 1.8112 1.8112 2.0828 1.8199 1.8199 0.8051 0.8051 1.6506
1.6506 1.4076 1.4076 1.3825 1.3825 0.9879 0.9879 0.0064 1.0846 0.1060
0.3452 0.3452 0.1788 0.6392 0.6392 0.7863 0.7863 0.4443 0.4443 0.3442
0.3634 0.7464 0.7464 0.7044 0.7044 0.4654 0.4654 0.5590 0.5590 0.5936
0.5936 0.5084 0.6228 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.27157711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08404887
PAW double counting = 964.83226469 -932.73851140
entropy T*S EENTRO = -0.02093179
eigenvalues EBANDS = -239.94172740
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.72959117 eV
energy without entropy = -11.70865939 energy(sigma->0) = -11.72261391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.5561805E+00 (-0.2682229E-02)
number of electron 27.0000025 magnetization 3.3422125
augmentation part 0.2933160 magnetization 0.0640461
Broyden mixing:
rms(total) = 0.81964E+00 rms(broyden)= 0.81964E+00
rms(prec ) = 0.87036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
3.3533 3.3533 2.3625 1.8643 1.8643 1.8006 1.8006 0.3582 1.5339 1.2111
1.2111 0.1970 0.4119 0.4119 0.0178 1.1708 0.7915 0.7915 0.9514 0.9514
1.0544 1.0080 0.1175 0.1754 0.8570 0.6576 0.6576 0.2880 0.5239 0.5239
0.4158 0.4158 0.7254 0.5707 0.5707 0.5952 0.5952 0.6168 0.6168 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -599.09832618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.58770713
PAW double counting = 882.41592666 -850.31888181
entropy T*S EENTRO = -0.02146757
eigenvalues EBANDS = -240.17757287
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.28577168 eV
energy without entropy = -12.26430411 energy(sigma->0) = -12.27861583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2232584E+01 (-0.3230930E-01)
number of electron 27.0000024 magnetization 3.3325772
augmentation part 0.2891872 magnetization 0.0838929
Broyden mixing:
rms(total) = 0.71755E+00 rms(broyden)= 0.71754E+00
rms(prec ) = 0.76050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
3.4082 3.4082 2.3671 1.8434 1.8434 1.7972 1.7972 1.5347 1.2407 1.2407
0.6018 0.6018 0.7768 0.7768 1.1931 0.0107 1.0470 1.0470 0.9545 0.9545
0.1173 0.1775 0.3722 0.3722 0.6990 0.6990 0.2867 0.8230 0.4207 0.4207
0.6604 0.6604 0.5548 0.5548 0.6597 0.6597 0.6586 0.5528 0.5528 0.4399
0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.52256383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.59797727
PAW double counting = 816.56100939 -784.45441936
entropy T*S EENTRO = -0.01769475
eigenvalues EBANDS = -241.00950697
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51835529 eV
energy without entropy = -14.50066053 energy(sigma->0) = -14.51245704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) : 0.9190180E-01 (-0.6615282E-02)
number of electron 27.0000024 magnetization 3.3324327
augmentation part 0.2908958 magnetization 0.0894956
Broyden mixing:
rms(total) = 0.70145E+00 rms(broyden)= 0.70144E+00
rms(prec ) = 0.74551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
3.5367 3.5367 3.1062 2.0012 2.0012 1.7966 1.7966 1.2852 1.2852 1.5263
1.0633 1.0633 1.1919 1.0413 1.0413 0.0147 0.5360 0.5360 1.0006 1.0006
0.1182 0.7281 0.7281 0.1998 0.1998 0.5585 0.5585 0.8316 0.3095 0.3095
0.5944 0.5944 0.6797 0.6797 0.6497 0.6497 0.4474 0.5291 0.5291 0.6332
0.5581 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -263.55969705
-Hartree energ DENC = -598.26569755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.64684726
PAW double counting = 813.34384994 -781.22632311
entropy T*S EENTRO = -0.01779989
eigenvalues EBANDS = -241.23417310
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.42645349 eV
energy without entropy = -14.40865360 energy(sigma->0) = -14.42052019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
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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 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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