vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.02.02 14:38:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.432 0.502 0.433- 3 2.02
2 0.166 0.015 0.146- 5 2.19
3 0.361 0.360 0.553- 1 2.02
4 0.970 0.498 0.449-
5 0.088 0.108 0.968- 2 2.19
6 0.041 0.562 0.106-
7 0.701 0.748 0.132-
8 0.983 0.849 0.231-
9 0.513 0.957 0.193-
10 0.224 0.235 0.450-
11 0.352 0.372 0.736-
12 0.969 0.154 0.097-
13 0.072 0.702 0.004-
14 0.489 0.372 0.015-
15 0.492 0.386 0.880-
16 0.738 0.117 0.753-
17 0.172 0.762 0.502- 21 0.72
18 0.176 0.168 0.302-
19 0.043 0.460 0.658-
20 0.217 0.392 0.249-
21 0.142 0.753 0.565- 17 0.72
22 0.427 0.296 0.145-
23 0.731 0.240 0.044-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.432200500 0.502177410 0.432852530
0.165880860 0.014921590 0.146343790
0.360989710 0.359570160 0.553371490
0.969874770 0.497568010 0.448957760
0.088203250 0.108188930 0.967548000
0.041402910 0.561670320 0.106470470
0.701062180 0.747513430 0.132278460
0.983221320 0.849305550 0.231372240
0.513251810 0.956750000 0.192662920
0.223954640 0.235442640 0.450430210
0.351709780 0.372104770 0.736369260
0.969123900 0.154125560 0.096934580
0.071529640 0.701787580 0.003780270
0.489166550 0.372109590 0.015044710
0.492161380 0.386055520 0.879553920
0.738037990 0.116917540 0.752931930
0.172210210 0.761502780 0.501999390
0.176465040 0.167736680 0.302233870
0.042872050 0.459687630 0.657507510
0.216658620 0.391542930 0.249159240
0.142445000 0.753453180 0.565371800
0.427014510 0.296424190 0.144673920
0.731121510 0.240240760 0.043863530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.277E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.43220050 0.50217741 0.43285253
0.16588086 0.01492159 0.14634379
0.36098971 0.35957016 0.55337149
0.96987477 0.49756801 0.44895776
0.08820325 0.10818893 0.96754800
0.04140291 0.56167032 0.10647047
0.70106218 0.74751343 0.13227846
0.98322132 0.84930555 0.23137224
0.51325181 0.95675000 0.19266292
0.22395464 0.23544264 0.45043021
0.35170978 0.37210477 0.73636926
0.96912390 0.15412556 0.09693458
0.07152964 0.70178758 0.00378027
0.48916655 0.37210959 0.01504471
0.49216138 0.38605552 0.87955392
0.73803799 0.11691754 0.75293193
0.17221021 0.76150278 0.50199939
0.17646504 0.16773668 0.30223387
0.04287205 0.45968763 0.65750751
0.21665862 0.39154293 0.24915924
0.14244500 0.75345318 0.56537180
0.42701451 0.29642419 0.14467392
0.73112151 0.24024076 0.04386353
position of ions in cartesian coordinates (Angst):
4.75420550 5.02177410 4.32852530
1.82468946 0.14921590 1.46343790
3.97088681 3.59570160 5.53371490
10.66862247 4.97568010 4.48957760
0.97023575 1.08188930 9.67548000
0.45543201 5.61670320 1.06470470
7.71168398 7.47513430 1.32278460
10.81543452 8.49305550 2.31372240
5.64576991 9.56750000 1.92662920
2.46350104 2.35442640 4.50430210
3.86880758 3.72104770 7.36369260
10.66036290 1.54125560 0.96934580
0.78682604 7.01787580 0.03780270
5.38083205 3.72109590 0.15044710
5.41377518 3.86055520 8.79553920
8.11841789 1.16917540 7.52931930
1.89431231 7.61502780 5.01999390
1.94111544 1.67736680 3.02233870
0.47159255 4.59687630 6.57507510
2.38324482 3.91542930 2.49159240
1.56689500 7.53453180 5.65371800
4.69715961 2.96424190 1.44673920
8.04233661 2.40240760 0.43863530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 133276. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2249. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2224
Maximum index for augmentation-charges 1003 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2025702E+03 (-0.1239774E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -908.20256671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.16154994
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00496955
eigenvalues EBANDS = -211.94289288
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.57024897 eV
energy without entropy = 202.56527942 energy(sigma->0) = 202.56859245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2080671E+03 (-0.2008373E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -908.20256671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.16154994
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00754992
eigenvalues EBANDS = -419.99746018
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49683781 eV
energy without entropy = -5.48928788 energy(sigma->0) = -5.49432116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4821638E+02 (-0.4448194E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -908.20256671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.16154994
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.02974122
eigenvalues EBANDS = -468.19164558
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.71321450 eV
energy without entropy = -53.68347328 energy(sigma->0) = -53.70330076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3098811E+01 (-0.2862281E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -908.20256671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.16154994
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.01290507
eigenvalues EBANDS = -471.30729281
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.81202558 eV
energy without entropy = -56.79912051 energy(sigma->0) = -56.80772389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1397354E+00 (-0.1387114E+00)
number of electron 49.9999967 magnetization 1.1982992
augmentation part 0.7265939 magnetization 0.1742233
Broyden mixing:
rms(total) = 0.19941E+01 rms(broyden)= 0.19928E+01
rms(prec ) = 0.32280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -908.20256671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.16154994
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.01306523
eigenvalues EBANDS = -471.44686803
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.95176097 eV
energy without entropy = -56.93869574 energy(sigma->0) = -56.94740589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4212231E+02 (-0.1919013E+02)
number of electron 50.0000017 magnetization 1.1140620
augmentation part -0.0284202 magnetization 0.6824381
Broyden mixing:
rms(total) = 0.45864E+01 rms(broyden)= 0.45833E+01
rms(prec ) = 0.75994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2892
0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -953.83168156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.35713513
PAW double counting = 1329.90135621 -1300.23418465
entropy T*S EENTRO = -0.01065677
eigenvalues EBANDS = -471.01527662
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07407595 eV
energy without entropy = -99.06341918 energy(sigma->0) = -99.07052369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3953589E+02 (-0.4916415E+01)
number of electron 49.9999984 magnetization 1.0780460
augmentation part 0.0752018 magnetization 0.5113989
Broyden mixing:
rms(total) = 0.20902E+01 rms(broyden)= 0.20870E+01
rms(prec ) = 0.33910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.2415 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -934.68898621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.69277859
PAW double counting = 1332.15711671 -1302.41342609
entropy T*S EENTRO = -0.05793967
eigenvalues EBANDS = -449.98696092
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53818529 eV
energy without entropy = -59.48024562 energy(sigma->0) = -59.51887206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6848810E+01 (-0.1170581E+01)
number of electron 49.9999982 magnetization 1.1096120
augmentation part 0.1604196 magnetization -0.7668185
Broyden mixing:
rms(total) = 0.21040E+01 rms(broyden)= 0.21030E+01
rms(prec ) = 0.35811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1628
0.2480 0.1316 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -930.11060311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.32652105
PAW double counting = 1327.82437972 -1298.02478922
entropy T*S EENTRO = 0.06370561
eigenvalues EBANDS = -447.52782169
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.68937534 eV
energy without entropy = -52.75308095 energy(sigma->0) = -52.71061054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1359222E+01 (-0.3405626E+00)
number of electron 49.9999987 magnetization 1.1580705
augmentation part 0.1357189 magnetization -0.4184485
Broyden mixing:
rms(total) = 0.18824E+01 rms(broyden)= 0.18812E+01
rms(prec ) = 0.31363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1328
0.2516 0.1241 0.1241 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -930.42208296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.35793261
PAW double counting = 1327.88430154 -1298.08701710
entropy T*S EENTRO = -0.04420103
eigenvalues EBANDS = -445.77831892
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.33015355 eV
energy without entropy = -51.28595252 energy(sigma->0) = -51.31541988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1171783E+01 (-0.7172601E-01)
number of electron 49.9999983 magnetization 1.2460042
augmentation part 0.1080218 magnetization -0.4390760
Broyden mixing:
rms(total) = 0.15134E+01 rms(broyden)= 0.15131E+01
rms(prec ) = 0.24707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2149
0.2553 0.2553 0.3088 0.2051 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -931.16529873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.41156510
PAW double counting = 1327.29919915 -1297.50882899
entropy T*S EENTRO = -0.08992305
eigenvalues EBANDS = -443.86431613
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.15837034 eV
energy without entropy = -50.06844728 energy(sigma->0) = -50.12839599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3751940E+00 (-0.5410731E+00)
number of electron 49.9999976 magnetization 1.4178196
augmentation part 0.2626164 magnetization -1.2034551
Broyden mixing:
rms(total) = 0.14462E+01 rms(broyden)= 0.14454E+01
rms(prec ) = 0.22034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2055
0.2716 0.2716 0.2848 0.2520 0.1053 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -929.92992743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.38680688
PAW double counting = 1321.57779890 -1291.75825297
entropy T*S EENTRO = -0.07319925
eigenvalues EBANDS = -444.74563478
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.78317635 eV
energy without entropy = -49.70997710 energy(sigma->0) = -49.75877660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2944000E-01 (-0.2810982E+00)
number of electron 49.9999975 magnetization 1.5432602
augmentation part 0.3211900 magnetization -1.8981676
Broyden mixing:
rms(total) = 0.12174E+01 rms(broyden)= 0.12161E+01
rms(prec ) = 0.14225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2144
0.3136 0.3136 0.3020 0.1792 0.1792 0.1649 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -930.86058998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.73340092
PAW double counting = 1325.82514103 -1295.97261108
entropy T*S EENTRO = -0.02681505
eigenvalues EBANDS = -444.21149450
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.75373635 eV
energy without entropy = -49.72692131 energy(sigma->0) = -49.74479800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3524617E+00 (-0.6289746E-01)
number of electron 49.9999976 magnetization 1.5252605
augmentation part 0.3448910 magnetization -1.3710057
Broyden mixing:
rms(total) = 0.12439E+01 rms(broyden)= 0.12437E+01
rms(prec ) = 0.15417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1905
0.3155 0.3155 0.3016 0.1728 0.1733 0.1733 0.0487 0.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -931.88317301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.04413525
PAW double counting = 1331.48458715 -1301.62522852
entropy T*S EENTRO = 0.00764950
eigenvalues EBANDS = -443.89340078
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.10619810 eV
energy without entropy = -50.11384760 energy(sigma->0) = -50.10874793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2404857E+00 (-0.2964179E-01)
number of electron 49.9999976 magnetization 1.6739045
augmentation part 0.3315388 magnetization -1.2406058
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.15194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2456
0.3726 0.3726 0.2532 0.2532 0.3013 0.2417 0.2417 0.1256 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -932.44349161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.26373029
PAW double counting = 1334.14198091 -1304.27633964
entropy T*S EENTRO = -0.00574274
eigenvalues EBANDS = -443.78605335
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.34668384 eV
energy without entropy = -50.34094110 energy(sigma->0) = -50.34476959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2921834E+00 (-0.8381136E-01)
number of electron 49.9999977 magnetization 1.9353596
augmentation part 0.3163602 magnetization -0.9589046
Broyden mixing:
rms(total) = 0.10596E+01 rms(broyden)= 0.10594E+01
rms(prec ) = 0.14728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
0.6794 0.6794 0.3871 0.3871 0.3346 0.3346 0.3134 0.3134 0.1221 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -934.54941592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.97047750
PAW double counting = 1341.08549364 -1311.20894602
entropy T*S EENTRO = -0.01426727
eigenvalues EBANDS = -442.68144145
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.63886721 eV
energy without entropy = -50.62459994 energy(sigma->0) = -50.63411145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4895847E+00 (-0.7172784E-01)
number of electron 49.9999978 magnetization 2.2118668
augmentation part 0.3292060 magnetization -0.9698912
Broyden mixing:
rms(total) = 0.10169E+01 rms(broyden)= 0.10166E+01
rms(prec ) = 0.14030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
0.6970 0.6970 0.3877 0.3877 0.3338 0.3338 0.3116 0.3116 0.1220 0.0484
0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -935.52463574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.37042002
PAW double counting = 1342.72269918 -1312.81331713
entropy T*S EENTRO = -0.00207946
eigenvalues EBANDS = -442.64077111
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.12845194 eV
energy without entropy = -51.12637247 energy(sigma->0) = -51.12775878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3885962E+00 (-0.1057166E+00)
number of electron 49.9999975 magnetization 2.7086906
augmentation part 0.3512107 magnetization -0.7287612
Broyden mixing:
rms(total) = 0.97892E+00 rms(broyden)= 0.97841E+00
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
1.0294 1.0294 0.4082 0.4082 0.4156 0.4156 0.3279 0.3279 0.3439 0.3070
0.1221 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.50862216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.03054135
PAW double counting = 1345.86558040 -1315.93091111
entropy T*S EENTRO = 0.01453048
eigenvalues EBANDS = -441.74739941
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.51704815 eV
energy without entropy = -51.53157862 energy(sigma->0) = -51.52189164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.9637805E+00 (-0.7056102E+00)
number of electron 49.9999973 magnetization 3.4325513
augmentation part 0.3669893 magnetization -0.3236266
Broyden mixing:
rms(total) = 0.77710E+00 rms(broyden)= 0.77669E+00
rms(prec ) = 0.11149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.2380 1.2380 0.6257 0.6257 0.4170 0.4170 0.4106 0.4106 0.3574 0.3574
0.2976 0.1221 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.66434691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13329489
PAW double counting = 1348.81842235 -1318.74119374
entropy T*S EENTRO = 0.04571524
eigenvalues EBANDS = -440.90439181
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.55326767 eV
energy without entropy = -50.59898292 energy(sigma->0) = -50.56850609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6475723E+01 (-0.6033771E+01)
number of electron 49.9999971 magnetization 3.4321296
augmentation part 0.2938654 magnetization -1.5131576
Broyden mixing:
rms(total) = 0.79376E+01 rms(broyden)= 0.79353E+01
rms(prec ) = 0.83139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
1.2372 1.2372 0.6257 0.6257 0.4170 0.4170 0.4105 0.4105 0.3573 0.3573
0.2976 0.1221 0.0484 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -947.68332101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.11862312
PAW double counting = 1359.88128213 -1330.17259306
entropy T*S EENTRO = -0.05451066
eigenvalues EBANDS = -443.87770322
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.02899040 eV
energy without entropy = -56.97447974 energy(sigma->0) = -57.01082018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.8396767E+01 (-0.8102940E+00)
number of electron 49.9999973 magnetization 3.4350537
augmentation part 0.2334190 magnetization -0.6578973
Broyden mixing:
rms(total) = 0.70178E+01 rms(broyden)= 0.70166E+01
rms(prec ) = 0.70873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
1.2381 1.2381 0.6258 0.6258 0.4170 0.4170 0.4105 0.4105 0.3574 0.3574
0.2976 0.1221 0.0484 0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -947.67943381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.17941357
PAW double counting = 1362.19151410 -1332.27546510
entropy T*S EENTRO = -0.01055738
eigenvalues EBANDS = -436.79692752
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.63222383 eV
energy without entropy = -48.62166645 energy(sigma->0) = -48.62870470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2071323E+01 (-0.1393950E+01)
number of electron 49.9999974 magnetization 3.4410281
augmentation part 0.2812877 magnetization -0.5264124
Broyden mixing:
rms(total) = 0.13362E+01 rms(broyden)= 0.13356E+01
rms(prec ) = 0.15687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
1.2056 1.2056 0.6662 0.6662 0.4176 0.4176 0.4203 0.4203 0.3264 0.3264
0.2901 0.2901 0.1221 0.0484 0.0051 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -947.74405082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.23060322
PAW double counting = 1363.44854808 -1333.34160577
entropy T*S EENTRO = -0.00780701
eigenvalues EBANDS = -433.90582044
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.56090043 eV
energy without entropy = -46.55309342 energy(sigma->0) = -46.55829810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2974447E+00 (-0.3815521E+00)
number of electron 49.9999974 magnetization 3.4301255
augmentation part 0.3113253 magnetization -0.2234389
Broyden mixing:
rms(total) = 0.38497E+01 rms(broyden)= 0.38497E+01
rms(prec ) = 0.39373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
1.2001 1.2001 0.6667 0.6667 0.4178 0.4178 0.4124 0.4124 0.3303 0.3303
0.2845 0.0484 0.1221 0.1621 0.1621 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -946.91186858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.46367999
PAW double counting = 1352.03549981 -1322.34185074
entropy T*S EENTRO = -0.00621058
eigenvalues EBANDS = -434.85682731
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.85834509 eV
energy without entropy = -46.85213451 energy(sigma->0) = -46.85627490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3206021E+02 (-0.3243632E+02)
number of electron 49.9999970 magnetization 3.9198619
augmentation part -0.2631056 magnetization -0.2690454
Broyden mixing:
rms(total) = 0.13224E+04 rms(broyden)= 0.13224E+04
rms(prec ) = 0.13224E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3810
1.2003 1.2003 0.6713 0.6713 0.4177 0.4177 0.4197 0.4197 0.3248 0.3248
0.2881 0.2881 0.1221 0.0484 0.0306 0.0050 0.0050 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -947.39566484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.70709563
PAW double counting = 1353.16628754 -1323.39333441
entropy T*S EENTRO = -0.00303794
eigenvalues EBANDS = -466.75912853
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.91855025 eV
energy without entropy = -78.91551231 energy(sigma->0) = -78.91753760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.6580938E+02 (-0.2245182E+03)
number of electron 49.9999987 magnetization 4.5045283
augmentation part 0.5309828 magnetization -1.0960176
Broyden mixing:
rms(total) = 0.30846E+01 rms(broyden)= 0.28662E+01
rms(prec ) = 0.34009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
1.2095 1.2095 0.6716 0.6716 0.4177 0.4177 0.4052 0.4052 0.3322 0.3322
0.2913 0.2862 0.2862 0.1221 0.0484 0.1235 0.0050 0.0050 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.65067311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.69561835
PAW double counting = 1492.56188845 -1459.92632114
entropy T*S EENTRO = 0.03461107
eigenvalues EBANDS = -438.58352859
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.10917267 eV
energy without entropy = -13.14378374 energy(sigma->0) = -13.12070969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1214133E+03 (-0.5920863E+02)
number of electron 49.9999973 magnetization 4.5698427
augmentation part 0.2779994 magnetization 0.3824047
Broyden mixing:
rms(total) = 0.10119E+03 rms(broyden)= 0.10119E+03
rms(prec ) = 0.10124E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
1.2065 1.2065 0.6713 0.6713 0.4175 0.4175 0.2746 0.4199 0.4199 0.3309
0.3309 0.2943 0.2943 0.2678 0.2678 0.1221 0.0484 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -944.12592204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.71804775
PAW double counting = 2350.96003832 -2322.66425498
entropy T*S EENTRO = -0.06939445
eigenvalues EBANDS = -524.10020134
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52245444 eV
energy without entropy = -134.45305999 energy(sigma->0) = -134.49932296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.9881965E+02 (-0.4309176E+02)
number of electron 49.9999976 magnetization 4.6701598
augmentation part 0.2808480 magnetization 1.7303980
Broyden mixing:
rms(total) = 0.21331E+01 rms(broyden)= 0.21290E+01
rms(prec ) = 0.24544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
1.1548 1.1548 0.5454 0.7024 0.7024 0.4163 0.4163 0.4828 0.4828 0.4226
0.4226 0.3335 0.3335 0.3369 0.3369 0.2983 0.1221 0.0484 0.0050 0.0050
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -943.48978419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.17759946
PAW double counting = 2382.03109523 -2351.80164165
entropy T*S EENTRO = -0.04109639
eigenvalues EBANDS = -429.33820908
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.70280432 eV
energy without entropy = -35.66170793 energy(sigma->0) = -35.68910552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1720355E+01 (-0.3515811E+01)
number of electron 49.9999981 magnetization 4.5833069
augmentation part 0.4787372 magnetization 1.7607391
Broyden mixing:
rms(total) = 0.18205E+01 rms(broyden)= 0.18193E+01
rms(prec ) = 0.21735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
1.1197 1.1197 0.6357 0.7470 0.7470 0.5692 0.5692 0.4161 0.4161 0.4321
0.4321 0.3282 0.3282 0.3497 0.3497 0.3130 0.3130 0.1221 0.0484 0.0050
0.0050 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -945.58669664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.45701881
PAW double counting = 2341.31679999 -2309.29372621
entropy T*S EENTRO = 0.00460464
eigenvalues EBANDS = -429.63968266
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.98244978 eV
energy without entropy = -33.98705441 energy(sigma->0) = -33.98398465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.7028874E+00 (-0.1724217E+01)
number of electron 49.9999981 magnetization 4.7559641
augmentation part 0.5153463 magnetization -0.3833571
Broyden mixing:
rms(total) = 0.15752E+01 rms(broyden)= 0.15744E+01
rms(prec ) = 0.17347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4265
1.1389 1.1389 0.6887 0.7468 0.7468 0.5990 0.5990 0.4163 0.4163 0.4349
0.4349 0.3310 0.3310 0.3367 0.3367 0.3175 0.3175 0.2952 0.1221 0.0484
0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -945.53223192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.48612509
PAW double counting = 2349.62843651 -2317.60642656
entropy T*S EENTRO = -0.04013709
eigenvalues EBANDS = -430.97456067
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.27956233 eV
energy without entropy = -33.23942525 energy(sigma->0) = -33.26618331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2369914E+04 (-0.2085917E+04)
number of electron 49.9999992 magnetization 3.9521132
augmentation part 0.8050687 magnetization 1.0001830
Broyden mixing:
rms(total) = 0.61745E+03 rms(broyden)= 0.61744E+03
rms(prec ) = 0.61746E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4096
1.1364 1.1364 0.6933 0.7487 0.7487 0.5974 0.5974 0.4163 0.4163 0.4357
0.4357 0.3292 0.3292 0.3369 0.3369 0.3168 0.3168 0.2946 0.1221 0.0484
0.0042 0.0050 0.0050 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -945.05687897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.97319244
PAW double counting = 2349.74574607 -2319.38703320
entropy T*S EENTRO = -0.00312951
eigenvalues EBANDS = -2800.22496413
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2403.19383499 eV
energy without entropy = -2403.19070548 energy(sigma->0) = -2403.19279182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2391849E+04 (-0.2120716E+03)
number of electron 49.9999983 magnetization 3.6158804
augmentation part 0.2323872 magnetization 1.5227170
Broyden mixing:
rms(total) = 0.73030E+01 rms(broyden)= 0.72834E+01
rms(prec ) = 0.75639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3957
1.1357 1.1357 0.6949 0.7490 0.7490 0.5975 0.5975 0.4163 0.4163 0.4353
0.4353 0.3293 0.3293 0.3367 0.3367 0.3166 0.3166 0.2946 0.1221 0.0484
0.0428 0.0428 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -952.86311901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.56124296
PAW double counting = 3226.57998394 -3194.74179181
entropy T*S EENTRO = 0.00723325
eigenvalues EBANDS = -405.64791717
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.34513555 eV
energy without entropy = -11.35236879 energy(sigma->0) = -11.34754663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5496375E+01 (-0.8534985E+01)
number of electron 49.9999978 magnetization 2.8111992
augmentation part 0.4166724 magnetization 3.7648315
Broyden mixing:
rms(total) = 0.62524E+01 rms(broyden)= 0.62512E+01
rms(prec ) = 0.63074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
0.8417 0.8710 0.8710 0.8737 0.8737 0.8496 0.8496 0.4168 0.4168 0.3990
0.3990 0.4352 0.4352 0.3831 0.3831 0.3477 0.3477 0.3267 0.3267 0.2964
0.1221 0.0484 0.2165 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -946.04701435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.07005733
PAW double counting = 4880.45945618 -4831.64378838
entropy T*S EENTRO = -0.02189869
eigenvalues EBANDS = -426.41755522
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.84151082 eV
energy without entropy = -16.81961213 energy(sigma->0) = -16.83421126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1514385E+02 (-0.2423635E+01)
number of electron 49.9999979 magnetization 2.8143962
augmentation part 0.4920955 magnetization 1.9130569
Broyden mixing:
rms(total) = 0.32887E+01 rms(broyden)= 0.32884E+01
rms(prec ) = 0.34475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
1.2481 1.2481 0.9467 1.0114 1.0114 0.7149 0.7149 0.4166 0.4166 0.5398
0.5398 0.5120 0.5120 0.3634 0.3634 0.3545 0.3545 0.3606 0.3606 0.3088
0.3088 0.1221 0.0484 0.2303 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.76579277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.79179111
PAW double counting = 4209.06927037 -4176.95519390
entropy T*S EENTRO = -0.04756768
eigenvalues EBANDS = -435.83709604
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.98535661 eV
energy without entropy = -31.93778893 energy(sigma->0) = -31.96950072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.5907707E+01 (-0.6979349E+01)
number of electron 49.9999979 magnetization 2.6888040
augmentation part 0.4215161 magnetization 1.0758804
Broyden mixing:
rms(total) = 0.27413E+01 rms(broyden)= 0.27408E+01
rms(prec ) = 0.28972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
1.3369 1.3369 0.9672 1.0340 1.0340 0.7329 0.7329 0.5612 0.5612 0.4166
0.4166 0.5081 0.5081 0.3617 0.3617 0.3589 0.3589 0.3680 0.3680 0.3065
0.3065 0.1221 0.0484 0.2181 0.2181 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -944.68951542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.96960277
PAW double counting = 3917.76347279 -3884.05082616
entropy T*S EENTRO = -0.04956517
eigenvalues EBANDS = -430.78005033
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.07764922 eV
energy without entropy = -26.02808404 energy(sigma->0) = -26.06112749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3513665E+01 (-0.6810106E+00)
number of electron 49.9999978 magnetization 2.6259016
augmentation part 0.3685540 magnetization -1.2269223
Broyden mixing:
rms(total) = 0.28482E+01 rms(broyden)= 0.28479E+01
rms(prec ) = 0.30785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
1.3374 1.3374 0.9675 1.0320 1.0320 0.7350 0.7350 0.5608 0.5608 0.4166
0.4166 0.5075 0.5075 0.3616 0.3616 0.3587 0.3587 0.3674 0.3674 0.3069
0.3069 0.1221 0.2142 0.2142 0.0484 0.0042 0.0050 0.0050 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -942.71543769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.73000715
PAW double counting = 3639.27544972 -3605.90365088
entropy T*S EENTRO = -0.05101390
eigenvalues EBANDS = -434.68590128
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.59131457 eV
energy without entropy = -29.54030066 energy(sigma->0) = -29.57430993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1787108E+01 (-0.1052924E+00)
number of electron 49.9999978 magnetization 2.9074836
augmentation part 0.3635170 magnetization -0.6939518
Broyden mixing:
rms(total) = 0.28378E+01 rms(broyden)= 0.28378E+01
rms(prec ) = 0.30779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4739
1.3237 1.3237 0.9579 1.0422 1.0422 0.7258 0.7258 0.5667 0.5667 0.4166
0.4166 0.3544 0.5019 0.5019 0.3650 0.3650 0.3607 0.3607 0.3663 0.3663
0.3099 0.3099 0.2684 0.2684 0.1221 0.2246 0.0484 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -943.53921363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.23555265
PAW double counting = 3693.59724395 -3660.23909942
entropy T*S EENTRO = -0.06839451
eigenvalues EBANDS = -433.54952790
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.80420657 eV
energy without entropy = -27.73581206 energy(sigma->0) = -27.78140840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.3491180E+01 (-0.1511258E+00)
number of electron 49.9999976 magnetization 3.0025837
augmentation part 0.3709984 magnetization -0.9082067
Broyden mixing:
rms(total) = 0.28091E+01 rms(broyden)= 0.28091E+01
rms(prec ) = 0.30527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
1.3786 1.3786 0.9797 0.9797 1.0022 1.0022 0.8379 0.8379 0.5895 0.5895
0.4166 0.4166 0.4816 0.4816 0.5027 0.5027 0.3698 0.3698 0.3570 0.3570
0.3667 0.3667 0.3040 0.3153 0.3153 0.1221 0.0484 0.2259 0.0042 0.0050
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -942.20089208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.82144929
PAW double counting = 3602.86282725 -3569.62806311
entropy T*S EENTRO = -0.00214635
eigenvalues EBANDS = -435.90779361
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.29538631 eV
energy without entropy = -31.29323996 energy(sigma->0) = -31.29467086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4286599E+00 (-0.3165714E-01)
number of electron 49.9999976 magnetization 3.0479683
augmentation part 0.3732544 magnetization -0.5945925
Broyden mixing:
rms(total) = 0.28156E+01 rms(broyden)= 0.28156E+01
rms(prec ) = 0.30556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
1.3332 1.3332 0.9516 1.0139 1.0139 0.6254 0.6254 0.8178 0.8178 0.5912
0.5912 0.4166 0.4166 0.4957 0.4957 0.5067 0.5067 0.3701 0.3701 0.3572
0.3572 0.4015 0.3520 0.3049 0.3136 0.3136 0.1221 0.2258 0.0484 0.0042
0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.96984946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.75208442
PAW double counting = 3590.80514608 -3557.60349389
entropy T*S EENTRO = 0.02069185
eigenvalues EBANDS = -436.48785751
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.72404622 eV
energy without entropy = -31.74473806 energy(sigma->0) = -31.73094350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1724957E+00 (-0.1136609E-01)
number of electron 49.9999976 magnetization 3.0337971
augmentation part 0.3713029 magnetization -0.4718638
Broyden mixing:
rms(total) = 0.28053E+01 rms(broyden)= 0.28053E+01
rms(prec ) = 0.30477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
1.2965 1.2965 0.9916 1.0570 1.0570 1.0381 1.0381 0.8338 0.8338 0.5992
0.5992 0.4166 0.4166 0.5131 0.5131 0.5212 0.5212 0.3688 0.3688 0.3977
0.3977 0.3579 0.3579 0.3225 0.3078 0.3053 0.3053 0.1221 0.0484 0.2257
0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.91385764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.06496927
PAW double counting = 3570.32554634 -3537.05679352
entropy T*S EENTRO = 0.04545183
eigenvalues EBANDS = -436.77609907
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.55155048 eV
energy without entropy = -31.59700231 energy(sigma->0) = -31.56670109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1193529E+02 (-0.6780916E+00)
number of electron 49.9999977 magnetization 3.5105804
augmentation part 0.3964228 magnetization -0.0789870
Broyden mixing:
rms(total) = 0.47392E+01 rms(broyden)= 0.47392E+01
rms(prec ) = 0.48784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
1.8976 1.8976 1.2740 1.2740 1.0079 1.0274 1.0274 0.8979 0.8979 0.6084
0.6084 0.4166 0.4166 0.5477 0.5477 0.5843 0.5843 0.5030 0.5030 0.3689
0.3689 0.4756 0.3578 0.3578 0.3368 0.3058 0.3111 0.3111 0.1221 0.2257
0.0484 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.77695119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.18372850
PAW double counting = 3417.95970373 -3375.76553625
entropy T*S EENTRO = 0.05574829
eigenvalues EBANDS = -437.03218875
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.61626336 eV
energy without entropy = -19.67201165 energy(sigma->0) = -19.63484612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4387902E+01 (-0.3537023E+01)
number of electron 49.9999979 magnetization 3.5719354
augmentation part 0.4724454 magnetization 0.5047526
Broyden mixing:
rms(total) = 0.23189E+01 rms(broyden)= 0.23177E+01
rms(prec ) = 0.25732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
1.9583 1.9583 1.0085 1.2460 1.2460 0.9734 0.9734 0.8918 0.8918 0.6102
0.6102 0.4166 0.4166 0.5647 0.5647 0.5939 0.5939 0.5170 0.5170 0.3690
0.3690 0.4572 0.3579 0.3579 0.1221 0.0484 0.3110 0.3110 0.3424 0.3083
0.3083 0.2257 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.98572756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.97504520
PAW double counting = 3061.46673421 -3026.43876214
entropy T*S EENTRO = -0.01675538
eigenvalues EBANDS = -438.98812798
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.22836135 eV
energy without entropy = -15.21160596 energy(sigma->0) = -15.22277622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1927739E+01 (-0.1125273E+01)
number of electron 49.9999979 magnetization 3.5475587
augmentation part 0.5840154 magnetization 2.2089934
Broyden mixing:
rms(total) = 0.22004E+01 rms(broyden)= 0.21996E+01
rms(prec ) = 0.24867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
1.9386 1.9386 1.2448 1.2448 1.0084 0.9310 0.9310 0.9665 0.9665 0.6100
0.6100 0.4166 0.4166 0.5695 0.5695 0.5943 0.5943 0.5146 0.5146 0.3691
0.3691 0.3578 0.3578 0.4094 0.4094 0.3330 0.3061 0.3105 0.3105 0.1221
0.2257 0.0484 0.0644 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.59628041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.48196128
PAW double counting = 3024.46772424 -2989.48285055
entropy T*S EENTRO = -0.00316425
eigenvalues EBANDS = -439.78272326
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.15610064 eV
energy without entropy = -17.15293639 energy(sigma->0) = -17.15504589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2402398E+01 (-0.4010582E+00)
number of electron 49.9999979 magnetization 3.5526513
augmentation part 0.5948005 magnetization 2.3038674
Broyden mixing:
rms(total) = 0.22381E+01 rms(broyden)= 0.22379E+01
rms(prec ) = 0.25529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
1.8959 1.8959 1.0083 1.2198 1.2198 1.0533 1.0533 0.9001 0.9001 0.6114
0.6114 0.4166 0.4166 0.5821 0.5821 0.5618 0.5618 0.5069 0.5069 0.3691
0.3691 0.3578 0.3578 0.3922 0.3922 0.3104 0.3104 0.3261 0.3066 0.1221
0.2257 0.0484 0.1485 0.0042 0.0050 0.0050 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.58708591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.84366856
PAW double counting = 3021.54477255 -2984.62888831
entropy T*S EENTRO = 0.01709390
eigenvalues EBANDS = -439.70249532
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.75370222 eV
energy without entropy = -14.77079612 energy(sigma->0) = -14.75940019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2646451E+01 (-0.4692407E-01)
number of electron 49.9999981 magnetization 3.5411459
augmentation part 0.4951692 magnetization 0.7931078
Broyden mixing:
rms(total) = 0.24045E+01 rms(broyden)= 0.24042E+01
rms(prec ) = 0.27144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.8941 1.8941 1.0083 1.2193 1.2193 1.0620 1.0620 0.8922 0.8922 0.6116
0.6116 0.4166 0.4166 0.5827 0.5827 0.5645 0.5645 0.5079 0.5079 0.3691
0.3691 0.3578 0.3578 0.3940 0.3940 0.3104 0.3104 0.3273 0.3065 0.1221
0.2257 0.1560 0.0484 0.1790 0.0169 0.0042 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.71354699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.90514332
PAW double counting = 3025.04229018 -2990.25847737
entropy T*S EENTRO = -0.02461081
eigenvalues EBANDS = -440.11018379
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.40015314 eV
energy without entropy = -17.37554234 energy(sigma->0) = -17.39194954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1309508E+01 (-0.8255476E-01)
number of electron 49.9999978 magnetization 3.5375464
augmentation part 0.5188383 magnetization 1.1128327
Broyden mixing:
rms(total) = 0.23750E+01 rms(broyden)= 0.23748E+01
rms(prec ) = 0.27378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.8963 1.8963 1.2189 1.2189 1.0083 1.0529 1.0529 0.8939 0.8939 0.6119
0.6119 0.5857 0.5857 0.4166 0.4166 0.5625 0.5625 0.5064 0.5064 0.3691
0.3691 0.4247 0.3578 0.3578 0.3460 0.3114 0.3114 0.3049 0.2140 0.2734
0.2734 0.2257 0.1221 0.0484 0.0687 0.0042 0.0050 0.0050 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.60374161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.25853762
PAW double counting = 3025.18775104 -2990.44711669
entropy T*S EENTRO = -0.01967549
eigenvalues EBANDS = -440.22563258
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.09064540 eV
energy without entropy = -16.07096991 energy(sigma->0) = -16.08408690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5921376E-01 (-0.2719813E-02)
number of electron 49.9999978 magnetization 3.5398731
augmentation part 0.5188405 magnetization 1.1080371
Broyden mixing:
rms(total) = 0.23711E+01 rms(broyden)= 0.23710E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5346
1.8926 1.8926 1.2185 1.2185 1.0083 1.0754 1.0754 0.8719 0.8719 0.6122
0.6122 0.5923 0.5923 0.4166 0.4166 0.5644 0.5644 0.5055 0.5055 0.3691
0.3691 0.4349 0.3580 0.3580 0.3427 0.3427 0.3389 0.3057 0.3113 0.3113
0.2257 0.1221 0.1991 0.1991 0.0484 0.0879 0.0042 0.0050 0.0050 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.56331312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.17014503
PAW double counting = 3023.18688574 -2988.44487390
entropy T*S EENTRO = -0.02107354
eigenvalues EBANDS = -440.23686167
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.14985916 eV
energy without entropy = -16.12878562 energy(sigma->0) = -16.14283465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2054336E+00 (-0.1482580E-02)
number of electron 49.9999979 magnetization 3.5539396
augmentation part 0.5195162 magnetization 1.0854872
Broyden mixing:
rms(total) = 0.23626E+01 rms(broyden)= 0.23626E+01
rms(prec ) = 0.27186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.9205 1.9205 1.2227 1.2227 1.0084 1.0979 1.0979 0.8663 0.8663 0.6105
0.6105 0.4166 0.4166 0.5827 0.5827 0.5727 0.5727 0.3578 0.3578 0.5018
0.5018 0.3691 0.3691 0.4588 0.4073 0.4073 0.3578 0.3578 0.3364 0.3059
0.3108 0.3108 0.2257 0.1221 0.0484 0.1699 0.0818 0.0042 0.0050 0.0050
0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.45084732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.26494104
PAW double counting = 3020.55021930 -2985.79353474
entropy T*S EENTRO = -0.02682858
eigenvalues EBANDS = -440.24760760
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.94442560 eV
energy without entropy = -15.91759702 energy(sigma->0) = -15.93548274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3788535E+00 (-0.1093721E-01)
number of electron 49.9999980 magnetization 3.5617202
augmentation part 0.5158014 magnetization 1.0674293
Broyden mixing:
rms(total) = 0.23501E+01 rms(broyden)= 0.23501E+01
rms(prec ) = 0.26952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.9372 1.9372 1.2316 1.2316 1.0084 1.1320 1.1320 0.8662 0.8662 0.6082
0.6082 0.5703 0.5703 0.5798 0.5798 0.4166 0.4166 0.4514 0.4514 0.5034
0.5034 0.3691 0.3691 0.4621 0.4199 0.4199 0.3578 0.3578 0.3361 0.3059
0.3107 0.3107 0.2257 0.1221 0.2279 0.0484 0.1585 0.0825 0.0042 0.0050
0.0050 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.47949013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.52835981
PAW double counting = 3018.79153548 -2983.94973157
entropy T*S EENTRO = -0.03153755
eigenvalues EBANDS = -440.18394047
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.56557212 eV
energy without entropy = -15.53403457 energy(sigma->0) = -15.55505960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3092396E-01 (-0.4710928E-02)
number of electron 49.9999979 magnetization 3.5693388
augmentation part 0.5163150 magnetization 1.0680929
Broyden mixing:
rms(total) = 0.23547E+01 rms(broyden)= 0.23547E+01
rms(prec ) = 0.26962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
1.9667 1.9667 1.2432 1.2432 1.0087 1.1559 1.1559 0.8450 0.8450 0.5881
0.5881 0.6082 0.6082 0.5939 0.5939 0.5706 0.5706 0.4166 0.4166 0.5026
0.5026 0.3691 0.3691 0.4507 0.4201 0.4201 0.3577 0.3577 0.2539 0.3110
0.3110 0.3375 0.3047 0.3047 0.2257 0.1221 0.0484 0.1626 0.0824 0.0042
0.0050 0.0050 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.54431692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.57281995
PAW double counting = 3022.75645501 -2987.87530804
entropy T*S EENTRO = -0.03366586
eigenvalues EBANDS = -440.16986461
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.53464816 eV
energy without entropy = -15.50098230 energy(sigma->0) = -15.52342621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1235728E+00 (-0.4101727E-02)
number of electron 49.9999980 magnetization 3.5980799
augmentation part 0.5089123 magnetization 0.9567147
Broyden mixing:
rms(total) = 0.23296E+01 rms(broyden)= 0.23295E+01
rms(prec ) = 0.26443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
1.9505 1.9505 1.2384 1.2384 1.0087 1.1609 1.1609 0.8381 0.8381 0.6290
0.6290 0.6088 0.6088 0.5907 0.5907 0.5757 0.5757 0.4166 0.4166 0.5043
0.5043 0.3691 0.3691 0.4542 0.4152 0.4152 0.3578 0.3578 0.3363 0.3059
0.3107 0.3107 0.2562 0.2257 0.1221 0.0484 0.2443 0.2443 0.1627 0.0823
0.0042 0.0050 0.0050 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.66342032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.46468345
PAW double counting = 3025.38503979 -2990.47427433
entropy T*S EENTRO = -0.03701408
eigenvalues EBANDS = -440.09246780
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.65822098 eV
energy without entropy = -15.62120690 energy(sigma->0) = -15.64588295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3232415E+00 (-0.2216362E-01)
number of electron 49.9999980 magnetization 3.5100751
augmentation part 0.5172748 magnetization 1.0431810
Broyden mixing:
rms(total) = 0.23512E+01 rms(broyden)= 0.23511E+01
rms(prec ) = 0.26803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.1269 2.1269 1.2585 1.2585 0.7432 0.7432 0.8037 0.8037 0.8058 0.8058
0.7187 0.7187 0.5590 0.5590 0.4575 0.4575 0.6616 0.6616 0.2582 0.5194
0.5194 0.1960 0.1316 0.1058 0.1058 0.0009 0.0009 0.3313 0.3313 0.0869
0.1845 0.1845 0.4185 0.4185 0.4547 0.4312 0.2879 0.2879 0.3075 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.06544097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.72050122
PAW double counting = 3002.51673441 -2967.54587080
entropy T*S EENTRO = -0.04037650
eigenvalues EBANDS = -440.67975916
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.33497950 eV
energy without entropy = -15.29460299 energy(sigma->0) = -15.32152066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1130153E+02 (-0.8031208E+00)
number of electron 49.9999978 magnetization 3.5302099
augmentation part 0.4564343 magnetization 1.1724720
Broyden mixing:
rms(total) = 0.23508E+01 rms(broyden)= 0.23498E+01
rms(prec ) = 0.25141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5353
1.8274 1.8274 1.3435 1.3435 0.8537 0.8537 0.8328 0.8328 0.7287 0.7287
0.7377 0.7377 0.5009 0.5009 0.5271 0.5271 0.6120 0.6120 0.2541 0.5016
0.5016 0.5483 0.2087 0.1128 0.1128 0.1030 0.4453 0.4201 0.4201 0.3352
0.3352 0.1961 0.1961 0.3029 0.3029 0.3029 0.3029 0.0924 0.0011 0.0011
0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.82429376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.35538885
PAW double counting = 3021.07271848 -2986.65552595
entropy T*S EENTRO = -0.06685973
eigenvalues EBANDS = -441.27717127
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.63651107 eV
energy without entropy = -26.56965134 energy(sigma->0) = -26.61422449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2981339E+01 (-0.5118653E+00)
number of electron 49.9999977 magnetization 3.4655959
augmentation part 0.4671430 magnetization 1.2260741
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22163E+01
rms(prec ) = 0.24103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
1.6828 1.6828 1.3653 1.3653 0.8605 0.8605 0.9102 0.9102 0.7071 0.7071
0.5709 0.5709 0.7415 0.7415 0.6146 0.6146 0.4103 0.4103 0.2541 0.1848
0.1643 0.1643 0.5712 0.5712 0.0865 0.4234 0.4234 0.0010 0.0010 0.5086
0.4321 0.4321 0.3119 0.3119 0.0851 0.1570 0.1570 0.4576 0.3070 0.3070
0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -938.40864256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.47241875
PAW double counting = 2972.11826367 -2937.17098121
entropy T*S EENTRO = -0.04072965
eigenvalues EBANDS = -440.38473336
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.65517205 eV
energy without entropy = -23.61444240 energy(sigma->0) = -23.64159550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2577469E+01 (-0.4663337E+00)
number of electron 49.9999979 magnetization 3.2292085
augmentation part 0.4390400 magnetization 1.2215808
Broyden mixing:
rms(total) = 0.21829E+01 rms(broyden)= 0.21828E+01
rms(prec ) = 0.23980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.4200 1.4200 1.4204 1.4204 1.0136 1.0136 0.9293 0.9293 0.6983 0.6983
0.7251 0.7251 0.7454 0.7454 0.2632 0.5905 0.5905 0.6021 0.6021 0.3860
0.3860 0.5007 0.5007 0.1739 0.1382 0.1382 0.0898 0.5115 0.4466 0.4341
0.4341 0.3282 0.3282 0.0006 0.0006 0.0974 0.0974 0.2268 0.2268 0.3404
0.3404 0.2937 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.83236497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.57614866
PAW double counting = 2914.58698788 -2878.91441836
entropy T*S EENTRO = -0.02766533
eigenvalues EBANDS = -439.22562278
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.07770258 eV
energy without entropy = -21.05003725 energy(sigma->0) = -21.06848081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1657545E+01 (-0.2739464E+00)
number of electron 49.9999982 magnetization 3.2365880
augmentation part 0.5146065 magnetization 2.6335450
Broyden mixing:
rms(total) = 0.19933E+01 rms(broyden)= 0.19930E+01
rms(prec ) = 0.21536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.5636 1.5636 1.3955 1.3955 0.9122 0.9122 0.9318 0.9318 0.7235 0.7235
0.7301 0.7301 0.7276 0.7276 0.2730 0.5818 0.5818 0.3805 0.3805 0.6207
0.6207 0.5272 0.5272 0.1677 0.2578 0.2578 0.0902 0.0840 0.0840 0.0009
0.0009 0.1438 0.1438 0.1170 0.3587 0.3587 0.5038 0.4553 0.4310 0.4310
0.3682 0.3682 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.64865817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.26487105
PAW double counting = 2850.76778061 -2814.52694293
entropy T*S EENTRO = -0.02023223
eigenvalues EBANDS = -439.01620821
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.42015757 eV
energy without entropy = -19.39992535 energy(sigma->0) = -19.41341350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1169606E-02 (-0.7781203E-02)
number of electron 49.9999982 magnetization 2.9592714
augmentation part 0.5144785 magnetization 2.3462825
Broyden mixing:
rms(total) = 0.19913E+01 rms(broyden)= 0.19913E+01
rms(prec ) = 0.21509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
1.5983 1.2332 1.2332 0.7729 0.7729 0.9876 0.9876 0.7434 0.7434 0.7812
0.7812 0.3950 0.3950 0.2567 0.2290 0.2290 0.5669 0.5669 0.5954 0.5954
0.2276 0.2276 0.4174 0.4174 0.0770 0.4762 0.4762 0.0324 0.0008 0.0008
0.0814 0.1119 0.2955 0.2955 0.3583 0.3583 0.3986 0.3986 0.3532 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.63874829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27164459
PAW double counting = 2850.87627833 -2814.63596990
entropy T*S EENTRO = -0.02045909
eigenvalues EBANDS = -439.03096592
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.41898797 eV
energy without entropy = -19.39852888 energy(sigma->0) = -19.41216827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1519801E+02 (-0.2144650E+01)
number of electron 49.9999974 magnetization 2.6884607
augmentation part 0.4711672 magnetization 1.0457850
Broyden mixing:
rms(total) = 0.24116E+01 rms(broyden)= 0.24110E+01
rms(prec ) = 0.26465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
1.3891 1.2423 1.2423 0.9711 0.9711 0.7619 0.7619 0.9944 0.9944 0.7435
0.7435 0.5249 0.5249 0.2210 0.2210 0.1837 0.1837 0.2321 0.2321 0.5717
0.5717 0.6101 0.6101 0.4417 0.4417 0.0798 0.4987 0.4987 0.3993 0.3993
0.2648 0.2648 0.3525 0.3525 0.3770 0.3535 0.2498 0.0782 0.0560 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.24196264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.69821309
PAW double counting = 3108.88272494 -3074.96795516
entropy T*S EENTRO = 0.03792474
eigenvalues EBANDS = -438.78517379
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.61699653 eV
energy without entropy = -34.65492127 energy(sigma->0) = -34.62963811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2044748E+01 (-0.4000207E+00)
number of electron 49.9999972 magnetization 2.6419038
augmentation part 0.4663564 magnetization 0.9716577
Broyden mixing:
rms(total) = 0.23806E+01 rms(broyden)= 0.23806E+01
rms(prec ) = 0.25853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
1.3434 1.3245 1.3245 0.9920 0.9920 1.0842 0.7379 0.7379 0.6195 0.6195
0.6913 0.6913 0.7786 0.5969 0.5969 0.6024 0.6024 0.2261 0.2261 0.1958
0.1958 0.2333 0.2333 0.4408 0.4408 0.5320 0.5320 0.4061 0.4061 0.2991
0.2991 0.3766 0.3766 0.3387 0.3387 0.2158 0.2158 0.0760 0.0728 0.0728
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.30713728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.63898516
PAW double counting = 3120.54063939 -3086.68989066
entropy T*S EENTRO = 0.00990524
eigenvalues EBANDS = -438.61347829
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.66174413 eV
energy without entropy = -36.67164937 energy(sigma->0) = -36.66504588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2111770E+00 (-0.3031852E-01)
number of electron 49.9999972 magnetization 2.6627020
augmentation part 0.4632440 magnetization 0.9912591
Broyden mixing:
rms(total) = 0.23288E+01 rms(broyden)= 0.23288E+01
rms(prec ) = 0.25273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
1.3460 1.3914 1.3914 1.0765 1.0765 1.1243 0.7208 0.7208 0.6501 0.6501
0.7340 0.7340 0.2237 0.2237 0.2213 0.2213 0.7382 0.2280 0.2280 0.5833
0.5833 0.3732 0.3732 0.5819 0.5819 0.0736 0.5363 0.5363 0.4032 0.4032
0.0006 0.0006 0.0656 0.0767 0.4129 0.4129 0.2631 0.2631 0.3477 0.3477
0.3674 0.3674 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.34459952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.64703686
PAW double counting = 3113.79438991 -3079.91568358
entropy T*S EENTRO = 0.00290450
eigenvalues EBANDS = -438.39384764
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.45056718 eV
energy without entropy = -36.45347168 energy(sigma->0) = -36.45153534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1727767E+00 (-0.5580178E-02)
number of electron 49.9999972 magnetization 2.6405000
augmentation part 0.4631202 magnetization 0.9699316
Broyden mixing:
rms(total) = 0.22976E+01 rms(broyden)= 0.22976E+01
rms(prec ) = 0.24959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.3835 1.3835 1.1720 1.1667 1.1667 1.1239 0.8221 0.8221 0.6010 0.7736
0.7736 0.7380 0.5807 0.5807 0.6362 0.6362 0.2131 0.2131 0.5945 0.5945
0.2213 0.2213 0.2911 0.2911 0.3578 0.3578 0.4904 0.4904 0.5328 0.5328
0.3463 0.3463 0.3965 0.3965 0.3236 0.3236 0.3594 0.1230 0.0798 0.0726
0.0726 0.0006 0.0006 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.31963660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.70354218
PAW double counting = 3109.07076940 -3075.15777266
entropy T*S EENTRO = 0.00242359
eigenvalues EBANDS = -438.33634870
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.27779047 eV
energy without entropy = -36.28021406 energy(sigma->0) = -36.27859834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1478571E+00 (-0.1969543E-02)
number of electron 49.9999972 magnetization 3.2730311
augmentation part 0.4629496 magnetization 1.5993955
Broyden mixing:
rms(total) = 0.23171E+01 rms(broyden)= 0.23171E+01
rms(prec ) = 0.25155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
1.4554 1.4554 1.0824 1.0497 1.0497 0.8964 0.8964 0.7723 0.7723 0.8372
0.8372 0.6833 0.6833 0.5065 0.5065 0.3225 0.3225 0.2139 0.1904 0.1268
0.0878 0.0878 0.6487 0.6487 0.0000 0.5801 0.5801 0.0979 0.0979 0.3959
0.3959 0.2592 0.2592 0.3755 0.3755 0.4822 0.2977 0.2977 0.4269 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.39319344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.66018022
PAW double counting = 3113.05189460 -3079.14894929
entropy T*S EENTRO = 0.00100131
eigenvalues EBANDS = -438.35581327
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.42564756 eV
energy without entropy = -36.42664887 energy(sigma->0) = -36.42598133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4290466E+01 (-0.2243565E+01)
number of electron 49.9999973 magnetization 3.3328008
augmentation part 0.5192148 magnetization 1.5918667
Broyden mixing:
rms(total) = 0.19317E+01 rms(broyden)= 0.19316E+01
rms(prec ) = 0.20766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
1.5046 1.5046 0.9629 1.1283 1.1283 0.8131 0.8131 0.8067 0.8067 0.8464
0.8464 0.3735 0.3735 0.2356 0.2356 0.1516 0.3707 0.3707 0.0889 0.0889
0.6472 0.6472 0.6860 0.0000 0.6114 0.6114 0.5819 0.5819 0.0879 0.0879
0.4033 0.4033 0.2567 0.2567 0.3443 0.3443 0.4954 0.3636 0.3636 0.4393
0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.22260785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.88123359
PAW double counting = 2949.47627487 -2913.66815111
entropy T*S EENTRO = -0.00210117
eigenvalues EBANDS = -441.35906201
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.13518137 eV
energy without entropy = -32.13308020 energy(sigma->0) = -32.13448098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6983812E+00 (-0.2395851E+00)
number of electron 49.9999973 magnetization 3.2937645
augmentation part 0.5106773 magnetization 1.5964816
Broyden mixing:
rms(total) = 0.18952E+01 rms(broyden)= 0.18951E+01
rms(prec ) = 0.20480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
1.5254 1.5254 0.7692 1.1246 1.1246 0.8420 0.8420 0.8332 0.8332 0.8957
0.8957 0.9220 0.2581 0.2581 0.3573 0.3573 0.4020 0.4020 0.1621 0.0890
0.0890 0.5998 0.5998 0.6670 0.6201 0.6201 0.5949 0.5949 0.0000 0.4112
0.4112 0.0902 0.0902 0.1515 0.3549 0.3549 0.3420 0.3420 0.2697 0.4738
0.4325 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.47726458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.04737055
PAW double counting = 2902.34881787 -2866.86825861
entropy T*S EENTRO = -0.00833215
eigenvalues EBANDS = -441.63512797
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.83356258 eV
energy without entropy = -32.82523043 energy(sigma->0) = -32.83078520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1283287E+01 (-0.5999536E+01)
number of electron 49.9999973 magnetization 3.3274248
augmentation part 0.5287697 magnetization 1.6560977
Broyden mixing:
rms(total) = 0.18008E+01 rms(broyden)= 0.18007E+01
rms(prec ) = 0.18778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
1.5105 1.5105 0.7349 1.1934 1.1934 0.8044 0.8044 0.9533 0.9533 0.7989
0.7989 0.9134 0.2973 0.2973 0.3797 0.3797 0.1563 0.0911 0.0911 0.3845
0.3845 0.0000 0.4825 0.4825 0.6118 0.6118 0.6591 0.6183 0.6183 0.6129
0.0876 0.0876 0.4188 0.4188 0.2219 0.2219 0.3586 0.3586 0.4306 0.4306
0.4397 0.4397 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -939.82678415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.27355726
PAW double counting = 2836.45269236 -2799.56713647
entropy T*S EENTRO = 0.03881760
eigenvalues EBANDS = -441.68065467
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.55027576 eV
energy without entropy = -31.58909336 energy(sigma->0) = -31.56321496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.5098912E+00 (-0.7138245E-01)
number of electron 49.9999973 magnetization 3.1903324
augmentation part 0.4626603 magnetization 1.5509963
Broyden mixing:
rms(total) = 0.30293E+01 rms(broyden)= 0.30292E+01
rms(prec ) = 0.31662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.5137 1.5137 1.2360 1.2360 0.7226 0.8461 0.8461 0.9675 0.9675 0.7920
0.7920 0.8516 0.2958 0.2958 0.4055 0.4055 0.6815 0.6815 0.1563 0.3792
0.3792 0.0901 0.0901 0.6332 0.6332 0.6381 0.6381 0.5797 0.5797 0.0000
0.3950 0.3950 0.0881 0.0881 0.2339 0.2339 0.2062 0.3565 0.3565 0.4371
0.4371 0.4331 0.4331 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.10336906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.21108958
PAW double counting = 2789.93593355 -2751.61885819
entropy T*S EENTRO = -0.00740222
eigenvalues EBANDS = -442.21701050
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.04038454 eV
energy without entropy = -31.03298232 energy(sigma->0) = -31.03791713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2601888E+01 (-0.8434279E+00)
number of electron 49.9999974 magnetization 2.5366360
augmentation part 0.5190097 magnetization 0.8517232
Broyden mixing:
rms(total) = 0.17664E+01 rms(broyden)= 0.17662E+01
rms(prec ) = 0.18296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
1.2727 1.2727 0.9675 0.9675 1.1366 0.9474 0.9474 0.7166 0.7166 0.2574
0.7627 0.7627 0.4101 0.4101 0.7885 0.7885 0.1612 0.5702 0.5702 0.6597
0.6597 0.3289 0.3289 0.0612 0.0612 0.0002 0.0676 0.0676 0.6376 0.2091
0.2091 0.5378 0.5378 0.3931 0.3931 0.4308 0.4308 0.4078 0.4592 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.48328658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.86118287
PAW double counting = 2829.19612094 -2787.31425058
entropy T*S EENTRO = 0.06054532
eigenvalues EBANDS = -441.51804077
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.43849649 eV
energy without entropy = -28.49904181 energy(sigma->0) = -28.45867826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1577085E+02 (-0.6127937E+01)
number of electron 49.9999982 magnetization 2.4329196
augmentation part 0.3828604 magnetization 0.1476734
Broyden mixing:
rms(total) = 0.24381E+01 rms(broyden)= 0.24366E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
1.2962 1.2962 1.1587 0.6703 0.6703 0.8876 0.8876 0.9214 0.9214 0.2567
0.7916 0.7916 0.8354 0.8354 0.1599 0.4015 0.4015 0.2679 0.2679 0.0611
0.0611 0.0001 0.5472 0.5472 0.6596 0.6267 0.6267 0.5974 0.5974 0.0608
0.3689 0.3689 0.1983 0.1983 0.4355 0.4355 0.4534 0.4151 0.4151 0.3365
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -944.26477431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.39900037
PAW double counting = 2700.51835832 -2660.69761709
entropy T*S EENTRO = -0.02600474
eigenvalues EBANDS = -436.35584314
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.66764828 eV
energy without entropy = -12.64164354 energy(sigma->0) = -12.65898003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8604246E+01 (-0.1693814E+01)
number of electron 49.9999984 magnetization 2.4770359
augmentation part 0.4257835 magnetization 0.1958232
Broyden mixing:
rms(total) = 0.25843E+01 rms(broyden)= 0.25836E+01
rms(prec ) = 0.27964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
1.3574 1.3574 1.0561 1.0561 0.6348 0.6348 1.0480 0.8333 0.8333 0.2590
0.6071 0.6071 0.1620 0.8106 0.8106 0.6892 0.6892 0.2379 0.2379 0.0694
0.0694 0.0001 0.0618 0.1684 0.1684 0.5305 0.5305 0.3667 0.3667 0.6443
0.6132 0.6132 0.5967 0.5967 0.1680 0.1680 0.4055 0.4055 0.4542 0.4099
0.4099 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -942.24835894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.03837788
PAW double counting = 2674.36942198 -2634.97773122
entropy T*S EENTRO = 0.00421120
eigenvalues EBANDS = -436.00855514
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.06340194 eV
energy without entropy = -4.06761314 energy(sigma->0) = -4.06480568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1280011E+01 (-0.1450624E+00)
number of electron 49.9999983 magnetization 2.3886296
augmentation part 0.4297265 magnetization 0.3744917
Broyden mixing:
rms(total) = 0.25794E+01 rms(broyden)= 0.25793E+01
rms(prec ) = 0.28046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
1.3755 1.3755 1.0769 1.0769 0.6478 0.6478 1.0436 0.2587 0.8006 0.8006
0.6001 0.6001 0.8161 0.8161 0.7116 0.7116 0.1614 0.2618 0.2618 0.0569
0.0569 0.0001 0.5520 0.5520 0.1680 0.1680 0.0602 0.6434 0.6162 0.6162
0.5963 0.5963 0.3736 0.3736 0.2497 0.2497 0.2010 0.4154 0.4154 0.4477
0.4202 0.4202 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.67293604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.95644800
PAW double counting = 2669.03404546 -2629.77507518
entropy T*S EENTRO = 0.02313746
eigenvalues EBANDS = -436.66826518
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.34341317 eV
energy without entropy = -5.36655063 energy(sigma->0) = -5.35112566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.8004649E+00 (-0.2362359E+00)
number of electron 49.9999983 magnetization 2.3634469
augmentation part 0.4216879 magnetization 0.6000379
Broyden mixing:
rms(total) = 0.26023E+01 rms(broyden)= 0.26022E+01
rms(prec ) = 0.28346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
1.3770 1.3770 1.0745 1.0745 0.6689 0.6689 1.0411 0.7982 0.7982 0.2556
0.8520 0.8520 0.5481 0.5481 0.7071 0.7071 0.3442 0.3442 0.1625 0.4902
0.4902 0.0562 0.0562 0.0001 0.2485 0.2485 0.6462 0.6214 0.6214 0.5880
0.5880 0.4511 0.4511 0.0616 0.2155 0.2155 0.1347 0.4126 0.4126 0.4549
0.4173 0.4173 0.2612 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.55447024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38374708
PAW double counting = 2663.34333806 -2624.04751375
entropy T*S EENTRO = 0.05298611
eigenvalues EBANDS = -436.48026789
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.54294831 eV
energy without entropy = -4.59593442 energy(sigma->0) = -4.56061035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3340928E+00 (-0.1954688E-01)
number of electron 49.9999983 magnetization 3.5342913
augmentation part 0.4167847 magnetization 1.7694663
Broyden mixing:
rms(total) = 0.25915E+01 rms(broyden)= 0.25915E+01
rms(prec ) = 0.28228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5278
1.2521 1.2521 1.1104 1.1104 1.0911 0.9212 0.9212 0.3982 0.3982 0.6086
0.6086 0.9469 0.2412 0.1663 0.2759 0.2759 0.5019 0.5019 0.6978 0.6978
0.0413 0.0001 0.0528 0.0598 0.3940 0.3940 0.4671 0.4671 0.5843 0.5843
0.5277 0.5277 0.4088 0.4088 0.4817 0.4817 0.4698 0.1959 0.3369 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -941.48166521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.49773644
PAW double counting = 2662.53488974 -2623.22221207
entropy T*S EENTRO = 0.04683160
eigenvalues EBANDS = -436.34366827
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.20885547 eV
energy without entropy = -4.25568707 energy(sigma->0) = -4.22446600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.3065416E+02 (-0.4213202E+01)
number of electron 49.9999980 magnetization 5.1211326
augmentation part 0.4033756 magnetization 0.3507923
Broyden mixing:
rms(total) = 0.16062E+01 rms(broyden)= 0.16037E+01
rms(prec ) = 0.18888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
1.2490 1.2490 1.1355 1.1355 1.0911 0.4158 0.4158 0.8638 0.8638 0.5808
0.5808 0.2488 0.9457 0.1663 0.7712 0.7712 0.3536 0.3536 0.4349 0.4349
0.0276 0.0276 0.0040 0.0474 0.6170 0.6170 0.4122 0.4122 0.1807 0.4565
0.4565 0.5430 0.5430 0.3998 0.3998 0.5491 0.5100 0.4684 0.2719 0.3522
0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -940.36825227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.13419078
PAW double counting = 2201.11758025 -2170.59776006
entropy T*S EENTRO = -0.05830951
eigenvalues EBANDS = -438.84969588
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.86301438 eV
energy without entropy = -34.80470487 energy(sigma->0) = -34.84357788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1143701E+02 (-0.4582952E+01)
number of electron 49.9999979 magnetization 6.0138568
augmentation part 0.4055407 magnetization 1.1023255
Broyden mixing:
rms(total) = 0.17444E+01 rms(broyden)= 0.17431E+01
rms(prec ) = 0.23297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
1.2589 1.2589 1.1031 1.1031 1.0516 0.9261 0.9261 0.4071 0.4071 0.9388
0.5776 0.5776 0.2488 0.7729 0.7729 0.1664 0.3970 0.3970 0.4477 0.4477
0.5057 0.5057 0.0337 0.0337 0.0031 0.6011 0.6011 0.0491 0.5613 0.5613
0.5646 0.2765 0.2765 0.5084 0.4607 0.4333 0.4333 0.3910 0.3910 0.1955
0.2521 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -929.25828155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.28005644
PAW double counting = 1839.51767750 -1808.49125319
entropy T*S EENTRO = -0.08400425
eigenvalues EBANDS = -446.14943536
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42600811 eV
energy without entropy = -23.34200386 energy(sigma->0) = -23.39800669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.7080994E+03 (-0.5237751E+03)
number of electron 49.9999983 magnetization 6.0128322
augmentation part 0.3697396 magnetization -1.0856219
Broyden mixing:
rms(total) = 0.42618E+03 rms(broyden)= 0.42618E+03
rms(prec ) = 0.42620E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5153
1.2589 1.2589 1.1043 1.1043 1.0519 0.9262 0.9262 0.9350 0.4069 0.4069
0.5812 0.5812 0.2489 0.7757 0.7757 0.1664 0.3980 0.3980 0.4459 0.4459
0.5041 0.5041 0.6006 0.6006 0.0337 0.0337 0.0031 0.0001 0.0490 0.5618
0.5618 0.5649 0.2761 0.2761 0.5079 0.4600 0.4319 0.4319 0.3909 0.3909
0.1956 0.3320 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.41817677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.33662173
PAW double counting = 1700.08591887 -1676.33593368
entropy T*S EENTRO = 0.02740158
eigenvalues EBANDS = -1158.98046597
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -731.52540193 eV
energy without entropy = -731.55280351 energy(sigma->0) = -731.53453579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1322490E+03 (-0.1803708E+03)
number of electron 49.9999978 magnetization 6.0910940
augmentation part 0.1353710 magnetization 4.1487774
Broyden mixing:
rms(total) = 0.80177E+03 rms(broyden)= 0.80177E+03
rms(prec ) = 0.80178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.2608 1.2608 1.0973 1.0973 1.0522 0.9332 0.9332 0.4104 0.4104 0.9349
0.5892 0.5892 0.2498 0.7760 0.7760 0.1664 0.3651 0.3651 0.4616 0.4616
0.5004 0.5004 0.6013 0.6013 0.5612 0.5612 0.5627 0.5063 0.2903 0.2903
0.4552 0.4296 0.4296 0.3915 0.3915 0.3320 0.2548 0.1962 0.0357 0.0357
0.0469 0.0071 0.0019 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.43853257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.27968339
PAW double counting = 1703.12988877 -1679.11457556
entropy T*S EENTRO = -0.02643651
eigenvalues EBANDS = -1293.36362703
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.77436719 eV
energy without entropy = -863.74793068 energy(sigma->0) = -863.76555502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8511758E+03 (-0.1366643E+04)
number of electron 49.9999970 magnetization 6.3492093
augmentation part -0.1941898 magnetization 5.3213611
Broyden mixing:
rms(total) = 0.16063E+04 rms(broyden)= 0.16063E+04
rms(prec ) = 0.16063E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
1.1198 1.1198 1.0640 1.0640 0.9708 0.9708 0.8333 0.8333 0.5904 0.5904
0.3115 0.3115 0.2295 0.3495 0.3495 0.7250 0.5749 0.5749 0.6054 0.6054
0.4363 0.4363 0.1628 0.5597 0.5597 0.4583 0.4583 0.3873 0.3873 0.3416
0.2496 0.2496 0.1830 0.0531 0.0531 0.0354 0.0119 0.0090 0.0090 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.98227034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.85445309
PAW double counting = 1692.14640742 -1662.02273760
entropy T*S EENTRO = -0.02523576
eigenvalues EBANDS = -2152.68005829
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1714.95020916 eV
energy without entropy = -1714.92497340 energy(sigma->0) = -1714.94179724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1745626E+04 (-0.4038984E+03)
number of electron 49.9999989 magnetization 7.4948693
augmentation part 0.2836104 magnetization 0.7360666
Broyden mixing:
rms(total) = 0.30899E+01 rms(broyden)= 0.26705E+01
rms(prec ) = 0.32809E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
1.1633 1.1633 1.0648 1.0648 0.9684 0.9684 0.8408 0.8408 0.5976 0.5976
0.3015 0.3015 0.2289 0.7260 0.6051 0.6051 0.6023 0.6023 0.4420 0.4420
0.3126 0.3126 0.5582 0.5359 0.4656 0.4656 0.3988 0.3988 0.2878 0.2878
0.1631 0.2513 0.2513 0.1969 0.0746 0.0746 0.0440 0.0344 0.0344 0.0019
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -929.19256916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.99223444
PAW double counting = 1759.84649155 -1714.09947526
entropy T*S EENTRO = -0.03925562
eigenvalues EBANDS = -437.59050132
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.67615695 eV
energy without entropy = 30.71541257 energy(sigma->0) = 30.68924216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3479412E+02 (-0.5017693E+01)
number of electron 49.9999980 magnetization 8.1646306
augmentation part 0.5040932 magnetization 1.0551748
Broyden mixing:
rms(total) = 0.21086E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.26369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
1.1408 1.1408 1.0546 1.0546 0.9840 0.9840 0.6638 0.6638 0.8255 0.8255
0.2745 0.2745 0.2235 0.5918 0.5918 0.6149 0.6149 0.3670 0.3670 0.6908
0.6107 0.6107 0.4078 0.4078 0.5781 0.5781 0.1626 0.4338 0.4338 0.4406
0.4052 0.4052 0.2652 0.2652 0.1832 0.0804 0.0804 0.0323 0.0323 0.0428
0.0039 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -921.95524567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.16838089
PAW double counting = 1888.00220465 -1853.79297430
entropy T*S EENTRO = -0.01766920
eigenvalues EBANDS = -447.28189331
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.11796464 eV
energy without entropy = -4.10029544 energy(sigma->0) = -4.11207491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2213546E+03 (-0.1698826E+03)
number of electron 49.9999990 magnetization 8.1383184
augmentation part 0.5837995 magnetization 4.7079546
Broyden mixing:
rms(total) = 0.31670E+02 rms(broyden)= 0.31670E+02
rms(prec ) = 0.31929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
1.1419 1.1419 1.0525 1.0525 0.7004 0.7004 0.9860 0.9860 0.8269 0.8269
0.2888 0.2888 0.5834 0.5834 0.6171 0.6171 0.2237 0.3750 0.3750 0.7001
0.6080 0.6080 0.3970 0.3970 0.5720 0.5720 0.1628 0.4303 0.4303 0.4347
0.4347 0.3748 0.2734 0.2734 0.1804 0.0760 0.0760 0.0871 0.0350 0.0228
0.0228 0.0089 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -923.09330946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.99996710
PAW double counting = 1766.85982665 -1731.03904878
entropy T*S EENTRO = -0.04576010
eigenvalues EBANDS = -677.91350689
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.47259917 eV
energy without entropy = -225.42683907 energy(sigma->0) = -225.45734580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2342344E+03 (-0.1115249E+03)
number of electron 49.9999974 magnetization 8.4304605
augmentation part 0.5025740 magnetization 1.8923689
Broyden mixing:
rms(total) = 0.21702E+01 rms(broyden)= 0.21659E+01
rms(prec ) = 0.28595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
1.1545 1.1545 1.0598 1.0598 0.7873 0.7873 0.9866 0.9866 0.8183 0.8183
0.5778 0.5778 0.6356 0.6356 0.2810 0.2810 0.7196 0.3976 0.3976 0.6195
0.6195 0.2435 0.3952 0.3952 0.5549 0.5549 0.4927 0.4927 0.4334 0.4334
0.3654 0.2724 0.2724 0.1653 0.2561 0.1800 0.0917 0.0788 0.0788 0.0346
0.0291 0.0291 0.0044 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -924.03775096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.66472760
PAW double counting = 1825.19456644 -1791.43047816
entropy T*S EENTRO = -0.03706717
eigenvalues EBANDS = -444.35147032
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.76175973 eV
energy without entropy = 8.79882690 energy(sigma->0) = 8.77411545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1239145E+02 (-0.3218050E+01)
number of electron 49.9999974 magnetization 8.4282193
augmentation part 0.3884482 magnetization 2.7554422
Broyden mixing:
rms(total) = 0.30645E+01 rms(broyden)= 0.30643E+01
rms(prec ) = 0.37365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
1.2056 0.8556 0.8556 0.5349 0.5349 0.9786 0.9786 0.8503 0.8503 0.8056
0.8056 0.4567 0.4567 0.7808 0.6017 0.6017 0.2423 0.2954 0.2954 0.1644
0.6024 0.6024 0.5518 0.5518 0.3983 0.3983 0.4892 0.4892 0.4056 0.3216
0.3216 0.1485 0.1485 0.0580 0.0580 0.0299 0.0676 0.0461 0.0022 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -925.10062964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.96949502
PAW double counting = 1776.83913153 -1742.18795314
entropy T*S EENTRO = 0.05012352
eigenvalues EBANDS = -442.17619159
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.15320801 eV
energy without entropy = 21.10308449 energy(sigma->0) = 21.13650017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2940344E+03 (-0.1854155E+03)
number of electron 49.9999981 magnetization 8.4989824
augmentation part 0.5919513 magnetization 4.2008714
Broyden mixing:
rms(total) = 0.17101E+02 rms(broyden)= 0.17099E+02
rms(prec ) = 0.17542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4630
1.2035 0.9094 0.9094 0.5402 0.5402 0.9829 0.9829 0.8562 0.8562 0.8003
0.8003 0.7824 0.4556 0.4556 0.5919 0.5919 0.2408 0.6016 0.6016 0.5511
0.5511 0.2612 0.2612 0.1639 0.4009 0.4009 0.4819 0.4819 0.4081 0.3169
0.3169 0.1654 0.1654 0.0621 0.0621 0.0297 0.0889 0.0541 0.0541 0.0011
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -925.96660483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.37835976
PAW double counting = 1732.29489633 -1700.79409205
entropy T*S EENTRO = -0.01433439
eigenvalues EBANDS = -740.53865193
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.88119480 eV
energy without entropy = -272.86686041 energy(sigma->0) = -272.87641667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3029686E+03 (-0.5222565E+02)
number of electron 49.9999970 magnetization 8.4764348
augmentation part 0.3054491 magnetization 3.5271788
Broyden mixing:
rms(total) = 0.42286E+01 rms(broyden)= 0.42248E+01
rms(prec ) = 0.48050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4607
1.2147 0.9469 0.9469 0.5976 0.5976 0.9859 0.9859 0.8589 0.8589 0.7997
0.7997 0.7871 0.5914 0.5914 0.4429 0.4429 0.2442 0.6167 0.6167 0.2822
0.2822 0.1629 0.5465 0.5465 0.3854 0.3854 0.4810 0.4810 0.4085 0.3217
0.3217 0.1672 0.1672 0.0604 0.0604 0.0301 0.0704 0.0704 0.0018 0.0000
0.0701 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.24774853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.56947196
PAW double counting = 1738.29722646 -1705.61761812
entropy T*S EENTRO = -0.01779832
eigenvalues EBANDS = -443.65535689
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.08740886 eV
energy without entropy = 30.10520718 energy(sigma->0) = 30.09334164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1410745E+03 (-0.1218683E+03)
number of electron 49.9999967 magnetization 8.4698326
augmentation part -0.2432853 magnetization 5.3903073
Broyden mixing:
rms(total) = 0.13638E+04 rms(broyden)= 0.13638E+04
rms(prec ) = 0.13638E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4549
0.9558 0.9558 1.2146 0.6160 0.6160 0.9771 0.9771 0.8655 0.8655 0.8030
0.8030 0.7856 0.6133 0.6133 0.4407 0.4407 0.2464 0.6163 0.6163 0.2891
0.2891 0.5469 0.5469 0.1614 0.3918 0.3918 0.5113 0.4751 0.4017 0.3397
0.3397 0.1744 0.1744 0.0599 0.0599 0.0302 0.1118 0.1118 0.0644 0.0644
0.0013 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.33256540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.89078064
PAW double counting = 1730.04363194 -1697.77311606
entropy T*S EENTRO = 0.02870712
eigenvalues EBANDS = -591.60379621
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.98712566 eV
energy without entropy = -111.01583277 energy(sigma->0) = -110.99669470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1051876E+03 (-0.1346007E+02)
number of electron 49.9999969 magnetization 8.5180762
augmentation part -0.2335990 magnetization 6.7915739
Broyden mixing:
rms(total) = 0.14803E+04 rms(broyden)= 0.14803E+04
rms(prec ) = 0.14803E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4448
0.9549 0.9549 1.2163 0.6180 0.6180 0.9810 0.9810 0.8631 0.8631 0.8025
0.8025 0.7854 0.6134 0.6134 0.4405 0.4405 0.2466 0.6183 0.6183 0.2897
0.2897 0.5465 0.5465 0.3918 0.3918 0.5107 0.4732 0.4012 0.3399 0.3399
0.1612 0.1744 0.1744 0.1136 0.1136 0.0598 0.0598 0.0304 0.0650 0.0650
0.0019 0.0016 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -926.74511119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.15044342
PAW double counting = 1733.77447030 -1701.44105041
entropy T*S EENTRO = 0.00381053
eigenvalues EBANDS = -492.30134594
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.79955099 eV
energy without entropy = -5.80336152 energy(sigma->0) = -5.80082117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.8348082E+02 (-0.8591546E+03)
number of electron 49.9999986 magnetization 7.8281547
augmentation part 0.5282021 magnetization 3.8824840
Broyden mixing:
rms(total) = 0.53815E+01 rms(broyden)= 0.52215E+01
rms(prec ) = 0.59757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
0.6544 0.6544 1.1364 1.1364 0.9625 0.9625 0.9824 0.8173 0.8173 0.2253
0.4934 0.4934 0.3678 0.3678 0.5584 0.5584 0.6305 0.6305 0.6183 0.6183
0.5417 0.5184 0.4116 0.4116 0.3894 0.3894 0.1497 0.1016 0.1016 0.1469
0.1469 0.1183 0.1183 0.0777 0.0479 0.0479 0.0079 0.0023 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -919.67506821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.04726134
PAW double counting = 1784.71746973 -1740.14593460
entropy T*S EENTRO = 0.01529367
eigenvalues EBANDS = -440.03698356
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.68127068 eV
energy without entropy = 77.66597701 energy(sigma->0) = 77.67617279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3351222E+03 (-0.1741974E+02)
number of electron 49.9999600 magnetization 7.8679561
augmentation part 0.5844343 magnetization 0.8627992
Broyden mixing:
rms(total) = 0.28686E+02 rms(broyden)= 0.28684E+02
rms(prec ) = 0.28727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
0.6539 0.6539 1.1336 1.1336 0.9618 0.9618 0.9844 0.8272 0.8272 0.2261
0.4984 0.4984 0.5716 0.5716 0.3666 0.3666 0.6266 0.6266 0.6207 0.6207
0.5436 0.5183 0.3884 0.3884 0.3895 0.3895 0.1491 0.1006 0.1006 0.1498
0.1498 0.1357 0.1357 0.0554 0.0554 0.0758 0.0249 0.0249 0.0033 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -919.19587108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.48296370
PAW double counting = 2294.10274764 -1884.54414227
entropy T*S EENTRO = 0.01490346
eigenvalues EBANDS = -461.81632555
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.80350821 eV
energy without entropy = 412.78860475 energy(sigma->0) = 412.79854039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3895045E+05 (-0.3727107E+05)
number of electron 49.9999965 magnetization 8.3063340
augmentation part 0.6355354 magnetization 0.7895267
Broyden mixing:
rms(total) = 0.15714E+04 rms(broyden)= 0.15714E+04
rms(prec ) = 0.15714E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4207
1.1358 1.1358 0.9633 0.9633 0.6731 0.6731 0.9861 0.8283 0.8283 0.4983
0.4983 0.5751 0.5751 0.6229 0.6229 0.6227 0.6227 0.3678 0.3678 0.2390
0.5443 0.5191 0.3914 0.3914 0.3888 0.3888 0.1641 0.0842 0.1027 0.1027
0.1671 0.1671 0.1331 0.1331 0.0758 0.0343 0.0343 0.0197 0.0197 0.0085
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -918.71840308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.42485321
PAW double counting = 2228.11640444 -3049.22468150
entropy T*S EENTRO = -0.03331832
eigenvalues EBANDS = -38180.96701440
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38537.64292735 eV
energy without entropy = -38537.60960903 energy(sigma->0) = -38537.63182124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3850753E+05 (-0.5951626E+03)
number of electron 49.9999976 magnetization 9.4903500
augmentation part 0.7707687 magnetization 3.6953096
Broyden mixing:
rms(total) = 0.81606E+01 rms(broyden)= 0.80619E+01
rms(prec ) = 0.85938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
1.1431 1.1431 0.9733 0.9733 0.6918 0.6918 0.9862 0.8270 0.8270 0.2981
0.5741 0.5741 0.5001 0.5001 0.6310 0.6310 0.6224 0.6224 0.3764 0.3764
0.5512 0.5163 0.3928 0.3928 0.3865 0.3865 0.1884 0.2043 0.2043 0.1320
0.1320 0.1057 0.1520 0.1520 0.0902 0.0548 0.0548 0.0188 0.0188 0.0279
0.0100 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -929.09091068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.61963331
PAW double counting = 3643.22159144 -3611.40971204
entropy T*S EENTRO = 0.03413990
eigenvalues EBANDS = -500.24743605
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.11346181 eV
energy without entropy = -30.14760171 energy(sigma->0) = -30.12484178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3974407E+02 (-0.1213718E+03)
number of electron 49.9999985 magnetization 11.3333171
augmentation part 0.2142926 magnetization 4.7684292
Broyden mixing:
rms(total) = 0.93087E+03 rms(broyden)= 0.93087E+03
rms(prec ) = 0.93087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4315
0.7720 0.7720 0.9357 0.9357 1.1287 1.0464 1.0464 0.7986 0.7986 0.7241
0.7241 0.5803 0.5803 0.4461 0.4461 0.5127 0.5127 0.6043 0.6043 0.5462
0.5071 0.3057 0.3057 0.3843 0.3843 0.2398 0.1895 0.1895 0.3852 0.3852
0.2570 0.2570 0.0874 0.1407 0.1407 0.0730 0.0730 0.0776 0.0345 0.0345
0.0120 0.0050 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -945.57468260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.76106087
PAW double counting = 3445.48718945 -3415.02150854
entropy T*S EENTRO = -0.01477895
eigenvalues EBANDS = -469.76590385
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.63060869 eV
energy without entropy = 9.64538764 energy(sigma->0) = 9.63553501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.9598259E+03 (-0.7722771E+03)
number of electron 49.9999832 magnetization 8.7744310
augmentation part 1.3062133 magnetization 4.7981546
Broyden mixing:
rms(total) = 0.42409E+03 rms(broyden)= 0.42409E+03
rms(prec ) = 0.42411E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
1.2108 0.6616 0.6616 1.0477 1.0477 0.2856 0.8558 0.8558 0.7445 0.7445
0.4625 0.4625 0.6950 0.6950 0.5169 0.5169 0.5990 0.5990 0.5188 0.4282
0.4282 0.4561 0.4561 0.2330 0.2330 0.2482 0.2482 0.2347 0.1822 0.1822
0.0700 0.1176 0.0456 0.0456 0.0551 0.0120 0.0061 0.0026 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -925.12753993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 243.56337539
PAW double counting = 4010.62225215 -3959.68566566
entropy T*S EENTRO = 0.02056557
eigenvalues EBANDS = -1515.34755351
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.19533369 eV
energy without entropy = -950.21589927 energy(sigma->0) = -950.20218888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1000921E+04 (-0.3186344E+03)
number of electron 49.9999985 magnetization 11.3534029
augmentation part 0.7367002 magnetization 1.4728003
Broyden mixing:
rms(total) = 0.45950E+01 rms(broyden)= 0.45551E+01
rms(prec ) = 0.48173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
1.2766 1.2766 1.2097 0.6825 0.6825 0.4164 0.6848 0.6848 0.8820 0.7941
0.7941 0.6634 0.6634 0.4782 0.4782 0.5670 0.5670 0.6095 0.5734 0.2614
0.2614 0.4037 0.4037 0.4503 0.4197 0.3582 0.3582 0.1891 0.1891 0.2225
0.2225 0.0619 0.1270 0.0464 0.0464 0.0551 0.0125 0.0067 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -927.26408386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.11393632
PAW double counting = 4204.38063776 -4154.38124049
entropy T*S EENTRO = 0.00859223
eigenvalues EBANDS = -428.89146009
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.72561417 eV
energy without entropy = 50.71702194 energy(sigma->0) = 50.72275010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1940855E+02 (-0.1567338E+02)
number of electron 49.9999997 magnetization 12.1380341
augmentation part 0.6763461 magnetization 4.8247760
Broyden mixing:
rms(total) = 0.40569E+01 rms(broyden)= 0.40542E+01
rms(prec ) = 0.45265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4478
1.3604 1.3604 1.2206 0.6223 0.6223 0.7343 0.7343 0.8837 0.7042 0.7042
0.7774 0.7774 0.2627 0.2627 0.6119 0.6119 0.3949 0.3949 0.2721 0.2721
0.5289 0.5289 0.5910 0.4164 0.4164 0.5103 0.4541 0.4541 0.2666 0.2666
0.1745 0.1745 0.1806 0.0441 0.0441 0.0773 0.0773 0.0126 0.0062 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -934.85165311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.24380340
PAW double counting = 3510.35862136 -3476.81334015
entropy T*S EENTRO = 0.01110790
eigenvalues EBANDS = -435.39070270
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.31706899 eV
energy without entropy = 31.30596109 energy(sigma->0) = 31.31336636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2238572E+02 (-0.6543747E+01)
number of electron 49.9999993 magnetization 12.5352830
augmentation part 0.4990854 magnetization 5.0883461
Broyden mixing:
rms(total) = 0.38438E+01 rms(broyden)= 0.38430E+01
rms(prec ) = 0.42229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
1.3714 1.3714 1.2216 0.5954 0.5954 0.8499 0.8499 0.8724 0.7948 0.7948
0.6161 0.6161 0.6522 0.6522 0.4128 0.4128 0.2464 0.2464 0.5347 0.5347
0.5766 0.5766 0.4496 0.4496 0.4479 0.4033 0.4033 0.2130 0.2130 0.2927
0.2245 0.2245 0.2213 0.2213 0.0869 0.0869 0.0398 0.0398 0.0128 0.0055
0.0001 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -945.72834228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.46002183
PAW double counting = 3256.59712045 -3217.43205421
entropy T*S EENTRO = 0.00296325
eigenvalues EBANDS = -427.95615210
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.70278924 eV
energy without entropy = 53.69982599 energy(sigma->0) = 53.70180149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1149065E+02 (-0.8939319E+00)
number of electron 49.9999993 magnetization 12.8766267
augmentation part 0.5118925 magnetization 5.6602654
Broyden mixing:
rms(total) = 0.38574E+01 rms(broyden)= 0.38573E+01
rms(prec ) = 0.42199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4722
1.3662 1.3662 1.1953 1.1953 1.2128 0.5607 0.5607 0.6603 0.6603 0.8771
0.7954 0.7954 0.6392 0.6392 0.4702 0.4702 0.5806 0.5806 0.5719 0.5719
0.5186 0.5186 0.4562 0.4562 0.2389 0.2389 0.3804 0.3804 0.2028 0.2028
0.2880 0.2880 0.2566 0.2566 0.1220 0.0527 0.0527 0.0391 0.0391 0.0065
0.0129 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -947.43067090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.51818411
PAW double counting = 3106.88826896 -3065.38175138
entropy T*S EENTRO = 0.02561535
eigenvalues EBANDS = -426.18544313
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.19343532 eV
energy without entropy = 65.16781997 energy(sigma->0) = 65.18489687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4449021E+02 (-0.3005309E+02)
number of electron 50.0000000 magnetization 12.1000372
augmentation part 0.7574087 magnetization 1.3171238
Broyden mixing:
rms(total) = 0.17388E+02 rms(broyden)= 0.17385E+02
rms(prec ) = 0.17651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
1.5583 1.2619 1.2619 1.0170 1.0170 0.7303 0.7303 0.4171 0.4171 0.8567
0.7193 0.7193 0.3215 0.3215 0.4223 0.4223 0.6849 0.5395 0.5395 0.5747
0.5747 0.5819 0.4063 0.4063 0.4966 0.4146 0.2969 0.2969 0.2427 0.1276
0.0593 0.0593 0.0259 0.0259 0.0146 0.0028 0.0028 0.0001 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -953.97294626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.20331072
PAW double counting = 2848.98464070 -2808.23952600
entropy T*S EENTRO = -0.03390967
eigenvalues EBANDS = -484.99757335
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.70322845 eV
energy without entropy = 20.73713812 energy(sigma->0) = 20.71453168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.6202884E+02 (-0.2331402E+02)
number of electron 49.9999983 magnetization 12.3049594
augmentation part 0.5344503 magnetization 3.3041810
Broyden mixing:
rms(total) = 0.42684E+01 rms(broyden)= 0.42620E+01
rms(prec ) = 0.46016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
1.5598 1.2701 1.2701 1.0179 1.0179 0.7662 0.7662 0.8610 0.7306 0.7306
0.4064 0.4064 0.4914 0.4914 0.6850 0.5181 0.5181 0.5998 0.5701 0.5701
0.4886 0.4886 0.2363 0.2363 0.4708 0.3970 0.3254 0.3254 0.1940 0.1940
0.2348 0.0825 0.0825 0.0388 0.0388 0.0136 0.0016 0.0016 0.0004 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -956.41297565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.27317435
PAW double counting = 2987.23340185 -2947.15944014
entropy T*S EENTRO = -0.01987458
eigenvalues EBANDS = -426.94145054
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.73206758 eV
energy without entropy = 82.75194216 energy(sigma->0) = 82.73869244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1631862E+02 (-0.7806338E+01)
number of electron 49.9999990 magnetization 12.1385355
augmentation part 0.5100667 magnetization 4.5804414
Broyden mixing:
rms(total) = 0.40453E+01 rms(broyden)= 0.40437E+01
rms(prec ) = 0.44490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4745
1.5857 1.2074 1.2074 1.0636 1.0636 0.8118 0.8118 0.8512 0.7680 0.7680
0.3973 0.3973 0.5768 0.5768 0.4740 0.4740 0.2950 0.2950 0.7097 0.5477
0.5477 0.5999 0.5426 0.5426 0.4835 0.4835 0.3053 0.3053 0.3879 0.2450
0.2450 0.1307 0.0658 0.0658 0.0388 0.0388 0.0138 0.0017 0.0017 0.0003
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -962.36342016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.68589344
PAW double counting = 3017.49057305 -2976.02047879
entropy T*S EENTRO = -0.01005907
eigenvalues EBANDS = -413.49105693
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.05068385 eV
energy without entropy = 99.06074292 energy(sigma->0) = 99.05403687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2832349E+04 (-0.2305319E+04)
number of electron 49.9999990 magnetization 12.0465029
augmentation part 0.5056636 magnetization 7.2089298
Broyden mixing:
rms(total) = 0.36392E+03 rms(broyden)= 0.36392E+03
rms(prec ) = 0.36394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
1.5941 1.2009 1.2009 1.0671 1.0671 0.8193 0.8193 0.8864 0.7633 0.7633
0.3822 0.3822 0.5815 0.5815 0.7036 0.4660 0.4660 0.2965 0.2965 0.5591
0.5591 0.6002 0.5412 0.5412 0.4863 0.4863 0.3929 0.2671 0.2671 0.2516
0.2516 0.1353 0.0711 0.0711 0.0377 0.0377 0.0383 0.0149 0.0004 0.0004
0.0004 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -966.36332739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.96979453
PAW double counting = 3003.47735169 -2980.35582412
entropy T*S EENTRO = 0.00050767
eigenvalues EBANDS = -3236.78596475
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2733.29823006 eV
energy without entropy = -2733.29873773 energy(sigma->0) = -2733.29839928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2575594E+05 (-0.3386350E+05)
number of electron 49.9999933 magnetization 17.9823351
augmentation part -0.8712411 magnetization 13.4935630
Broyden mixing:
rms(total) = 0.18789E+04 rms(broyden)= 0.18789E+04
rms(prec ) = 0.18790E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4532
1.5972 1.0745 1.0745 1.2000 1.2000 0.8037 0.8037 0.8876 0.7633 0.7633
0.3644 0.3644 0.5813 0.5813 0.4646 0.4646 0.3050 0.3050 0.7036 0.5536
0.5536 0.5997 0.5429 0.5429 0.4837 0.4837 0.3931 0.2778 0.2778 0.2456
0.2456 0.1330 0.0773 0.0773 0.0364 0.0364 0.0569 0.0145 0.0058 0.0010
0.0010 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -963.50455999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.39720576
PAW double counting = 3126.05657261 -3049.12140404
entropy T*S EENTRO = 0.01584806
eigenvalues EBANDS = -29051.84061360
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28489.23771890 eV
energy without entropy = -28489.25356695 energy(sigma->0) = -28489.24300158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2870841E+05 (-0.4749070E+03)
number of electron 50.0000005 magnetization 16.2658861
augmentation part 0.4352000 magnetization 8.4432220
Broyden mixing:
rms(total) = 0.23303E+03 rms(broyden)= 0.23302E+03
rms(prec ) = 0.23304E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
1.5224 1.1690 1.1690 0.9369 0.9369 0.7888 0.7888 0.5479 0.5479 0.7276
0.7276 0.7232 0.4780 0.4780 0.5645 0.5645 0.5891 0.4986 0.4261 0.4261
0.2479 0.2479 0.2058 0.2058 0.3102 0.3102 0.2766 0.2138 0.1569 0.0264
0.0419 0.0419 0.0420 0.0420 0.0156 0.0024 0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -970.25674793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.97675317
PAW double counting = 2446.57531742 -2359.38600170
entropy T*S EENTRO = -0.01458943
eigenvalues EBANDS = -417.48019547
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.17376837 eV
energy without entropy = 219.18835779 energy(sigma->0) = 219.17863151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2938396E+04 (-0.2734609E+04)
number of electron 49.9999993 magnetization 15.4935242
augmentation part -0.0662231 magnetization 8.7808624
Broyden mixing:
rms(total) = 0.51732E+03 rms(broyden)= 0.51731E+03
rms(prec ) = 0.51734E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4210
1.4519 1.1630 1.1630 0.9446 0.9446 0.7368 0.7368 0.7340 0.7340 0.6492
0.6492 0.6995 0.4766 0.4766 0.6046 0.5643 0.5643 0.5066 0.4463 0.4463
0.2219 0.2219 0.2593 0.2593 0.3184 0.3184 0.2758 0.2100 0.1190 0.1190
0.0661 0.0661 0.0408 0.0408 0.0240 0.0081 0.0007 0.0007 0.0001 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -938.47111931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.92084964
PAW double counting = 5660.19913538 -5557.83859227
entropy T*S EENTRO = 0.01866350
eigenvalues EBANDS = -3308.81060417
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2719.22243493 eV
energy without entropy = -2719.24109843 energy(sigma->0) = -2719.22865610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2849124E+04 (-0.7178313E+03)
number of electron 49.9999999 magnetization 15.7056930
augmentation part 0.6959597 magnetization 4.6716957
Broyden mixing:
rms(total) = 0.34871E+02 rms(broyden)= 0.34836E+02
rms(prec ) = 0.34920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4291
1.4528 1.1626 1.1626 0.9716 0.9716 0.7956 0.7956 0.7486 0.7486 0.6763
0.6763 0.4909 0.4909 0.2946 0.2946 0.6919 0.6085 0.5536 0.5536 0.5375
0.4710 0.4710 0.4161 0.4161 0.2506 0.2506 0.3012 0.2068 0.2068 0.0949
0.0648 0.0648 0.0511 0.0264 0.0264 0.0150 0.0049 0.0046 0.0004 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -935.50886953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.59465790
PAW double counting = 5576.45370706 -5475.05623323
entropy T*S EENTRO = -0.01696378
eigenvalues EBANDS = -453.32431913
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.90121160 eV
energy without entropy = 129.91817538 energy(sigma->0) = 129.90686620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4642857E+01 (-0.2784269E+02)
number of electron 49.9999995 magnetization 14.6558481
augmentation part 0.5404965 magnetization 5.5220186
Broyden mixing:
rms(total) = 0.52004E+01 rms(broyden)= 0.51904E+01
rms(prec ) = 0.53720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4454
1.5123 1.1789 1.1789 0.8474 0.8474 0.9378 0.9378 0.3400 0.3400 0.7878
0.7878 0.6934 0.6934 0.4900 0.4900 0.6525 0.6525 0.6609 0.5749 0.5749
0.5777 0.4886 0.4257 0.4257 0.3956 0.2635 0.2635 0.2466 0.2466 0.1730
0.1730 0.0380 0.0380 0.0518 0.0518 0.0540 0.0540 0.0030 0.0023 0.0004
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -956.41934383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.87726257
PAW double counting = 4059.00303577 -3986.00587860
entropy T*S EENTRO = -0.00437808
eigenvalues EBANDS = -413.95157546
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.25835467 eV
energy without entropy = 125.26273275 energy(sigma->0) = 125.25981403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1366663E+03 (-0.1344881E+03)
number of electron 49.9999979 magnetization 12.6028865
augmentation part 0.5110453 magnetization 4.9191870
Broyden mixing:
rms(total) = 0.57800E+03 rms(broyden)= 0.57800E+03
rms(prec ) = 0.57800E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
1.5281 0.8643 0.8643 1.1681 1.1681 0.8739 0.8739 0.9199 0.9199 0.3650
0.3650 0.4979 0.4979 0.6709 0.6709 0.6503 0.6503 0.6644 0.5952 0.5680
0.5680 0.5011 0.4203 0.4203 0.4013 0.3057 0.3057 0.2520 0.2207 0.2207
0.1143 0.1143 0.0714 0.0714 0.0437 0.0437 0.0371 0.0371 0.0046 0.0029
0.0003 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -954.19049713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.01856852
PAW double counting = 4021.31467775 -3958.88005304
entropy T*S EENTRO = -0.01881674
eigenvalues EBANDS = -557.41105972
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.40794805 eV
energy without entropy = -11.38913130 energy(sigma->0) = -11.40167580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.9424729E+02 (-0.1289267E+03)
number of electron 49.9999979 magnetization 10.7903935
augmentation part 0.7111175 magnetization 3.5640348
Broyden mixing:
rms(total) = 0.52743E+01 rms(broyden)= 0.52496E+01
rms(prec ) = 0.54586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4249
1.5571 1.2512 0.9194 0.9194 0.9861 0.3730 0.6193 0.6193 0.7035 0.7035
0.7674 0.7674 0.6224 0.6224 0.5743 0.5743 0.5037 0.5037 0.4540 0.4540
0.3956 0.3956 0.1204 0.1204 0.2083 0.2083 0.2207 0.2207 0.1812 0.1812
0.0631 0.0631 0.0485 0.0485 0.0219 0.0015 0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.00995447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.36619549
PAW double counting = 5803.04525221 -5734.57239492
entropy T*S EENTRO = -0.00156872
eigenvalues EBANDS = -442.74741825
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.83934365 eV
energy without entropy = 82.84091237 energy(sigma->0) = 82.83986656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7730836E+04 (-0.7342607E+04)
number of electron 49.9999985 magnetization 14.6022963
augmentation part 0.3130564 magnetization 5.6859038
Broyden mixing:
rms(total) = 0.13478E+04 rms(broyden)= 0.13478E+04
rms(prec ) = 0.13479E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4173
1.5520 1.2221 0.9223 0.9223 1.0696 0.6149 0.6149 0.3452 0.7193 0.7193
0.7614 0.7614 0.6305 0.6305 0.5743 0.5743 0.5003 0.5003 0.4507 0.4507
0.3724 0.3724 0.2353 0.2353 0.2599 0.1261 0.1261 0.0751 0.1927 0.1549
0.1549 0.0413 0.0413 0.0658 0.0658 0.0519 0.0020 0.0003 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -490.99107433
-Hartree energ DENC = -937.12830465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.28984154
PAW double counting = 5573.69878083 -5518.65593178
entropy T*S EENTRO = -0.03187570
eigenvalues EBANDS = -8118.92829377
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7647.99655123 eV
energy without entropy = -7647.96467553 energy(sigma->0) = -7647.98592599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------