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 2026.01.31 16:28:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.106 2*0.02 0.008 0.053 0.06 0.011 0.003 0.004 3*0 0.001 3*0 0.001 0 0.001 2*0 -0.006 1.087
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 = 3
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 0.128 0.517 0.204- 6 1.65
2 0.899 0.287 0.833- 3 2.00
3 0.862 0.358 0.650- 2 2.00
4 0.665 0.701 0.678-
5 0.708 0.782 0.372-
6 0.254 0.491 0.120- 1 1.65
7 0.648 0.805 0.985-
8 0.970 0.726 0.571-
9 0.493 0.851 0.392-
10 0.243 0.244 0.359-
11 0.131 0.330 0.467-
12 0.171 0.522 0.650-
13 0.928 0.910 0.577-
14 0.500 0.658 0.325-
15 0.154 0.611 0.783-
16 0.056 0.902 0.781-
17 0.871 0.671 0.000-
18 0.191 0.953 0.652-
19 0.892 0.015 0.415-
20 0.337 0.996 0.309-
21 0.220 0.539 0.777-
22 0.072 0.597 0.724-
23 0.846 0.175 0.226-
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)
0.127574950 0.517041500 0.204393640
0.898805660 0.286799670 0.833337410
0.862449720 0.357927340 0.650362490
0.664500630 0.700808710 0.677803520
0.707509980 0.781743580 0.372137750
0.253916640 0.490926440 0.119793590
0.648256520 0.804797680 0.985217700
0.969782830 0.725827650 0.570787820
0.492614820 0.851224950 0.392152250
0.243345020 0.244196190 0.359446430
0.130862660 0.330318900 0.467226000
0.170731620 0.522448330 0.649657330
0.927609190 0.909795090 0.577420570
0.500439450 0.657722790 0.325328580
0.153553070 0.611423050 0.783320670
0.055618200 0.902374950 0.781485650
0.870813360 0.671102580 0.000308700
0.191060980 0.952648290 0.652472990
0.892173940 0.014722930 0.414845900
0.337410750 0.996141910 0.308840770
0.220266470 0.538703760 0.777090630
0.072448800 0.596600530 0.724084580
0.846230650 0.175327580 0.226169060
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= 39
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 = 0.64E-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 14
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)
0.12757495 0.51704150 0.20439364
0.89880566 0.28679967 0.83333741
0.86244972 0.35792734 0.65036249
0.66450063 0.70080871 0.67780352
0.70750998 0.78174358 0.37213775
0.25391664 0.49092644 0.11979359
0.64825652 0.80479768 0.98521770
0.96978283 0.72582765 0.57078782
0.49261482 0.85122495 0.39215225
0.24334502 0.24419619 0.35944643
0.13086266 0.33031890 0.46722600
0.17073162 0.52244833 0.64965733
0.92760919 0.90979509 0.57742057
0.50043945 0.65772279 0.32532858
0.15355307 0.61142305 0.78332067
0.05561820 0.90237495 0.78148565
0.87081336 0.67110258 0.00030870
0.19106098 0.95264829 0.65247299
0.89217394 0.01472293 0.41484590
0.33741075 0.99614191 0.30884077
0.22026647 0.53870376 0.77709063
0.07244880 0.59660053 0.72408458
0.84623065 0.17532758 0.22616906
position of ions in cartesian coordinates (Angst):
1.40332445 5.17041500 2.04393640
9.88686226 2.86799670 8.33337410
9.48694692 3.57927340 6.50362490
7.30950693 7.00808710 6.77803520
7.78260978 7.81743580 3.72137750
2.79308304 4.90926440 1.19793590
7.13082172 8.04797680 9.85217700
10.66761113 7.25827650 5.70787820
5.41876302 8.51224950 3.92152250
2.67679522 2.44196190 3.59446430
1.43948926 3.30318900 4.67226000
1.87804782 5.22448330 6.49657330
10.20370109 9.09795090 5.77420570
5.50483395 6.57722790 3.25328580
1.68908377 6.11423050 7.83320670
0.61180020 9.02374950 7.81485650
9.57894696 6.71102580 0.00308700
2.10167078 9.52648290 6.52472990
9.81391334 0.14722930 4.14845900
3.71151825 9.96141910 3.08840770
2.42293117 5.38703760 7.77090630
0.79693680 5.96600530 7.24084580
9.30853715 1.75327580 2.26169060
--------------------------------------------------------------------------------------------------------
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 161357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2258. kBytes
fftplans : 12866. kBytes
grid : 48960. kBytes
one-center: 141. kBytes
wavefun : 67132. 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 1.3690000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2237
Maximum index for augmentation-charges 1334 (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 : 1248
total energy-change (2. order) : 0.2083526E+03 (-0.1248816E+04)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -904.06382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00795039
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = 0.00029218
eigenvalues EBANDS = -205.69922912
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.35259465 eV
energy without entropy = 208.35230247 energy(sigma->0) = 208.35249726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.2056110E+03 (-0.1989455E+03)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -904.06382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00795039
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00295095
eigenvalues EBANDS = -411.30700019
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.74158045 eV
energy without entropy = 2.74453140 energy(sigma->0) = 2.74256410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.4507759E+02 (-0.4194641E+02)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -904.06382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00795039
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02515989
eigenvalues EBANDS = -456.36237670
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.33600499 eV
energy without entropy = -42.31084510 energy(sigma->0) = -42.32761836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.2944861E+01 (-0.2713898E+01)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -904.06382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00795039
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.01112991
eigenvalues EBANDS = -459.32126719
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.28086551 eV
energy without entropy = -45.26973560 energy(sigma->0) = -45.27715554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2260919E+00 (-0.2186883E+00)
number of electron 49.9999967 magnetization 1.1167032
augmentation part 0.3500066 magnetization 0.4841621
Broyden mixing:
rms(total) = 0.18953E+01 rms(broyden)= 0.18942E+01
rms(prec ) = 0.32862E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -904.06382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.00795039
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00404180
eigenvalues EBANDS = -459.55444721
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.50695741 eV
energy without entropy = -45.50291562 energy(sigma->0) = -45.50561015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.5171459E+02 (-0.3902916E+02)
number of electron 50.0000026 magnetization 0.9875115
augmentation part 0.3569308 magnetization 1.0120266
Broyden mixing:
rms(total) = 0.44516E+01 rms(broyden)= 0.44491E+01
rms(prec ) = 0.78598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2860
0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.74379403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.57578501
PAW double counting = 1356.24111599 -1326.60872808
entropy T*S EENTRO = 0.02633891
eigenvalues EBANDS = -488.02612940
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.22154805 eV
energy without entropy = -97.24788696 energy(sigma->0) = -97.23032769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) : 0.5068810E+02 (-0.7649765E+01)
number of electron 49.9999990 magnetization 0.9532353
augmentation part -0.0590979 magnetization 0.6765651
Broyden mixing:
rms(total) = 0.20051E+01 rms(broyden)= 0.20033E+01
rms(prec ) = 0.33670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2211
0.2211 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.77430319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.65945621
PAW double counting = 1378.49946620 -1348.88898214
entropy T*S EENTRO = 0.00047712
eigenvalues EBANDS = -441.34342560
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.53344785 eV
energy without entropy = -46.53392497 energy(sigma->0) = -46.53360689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) : 0.4055723E+01 (-0.6241420E+00)
number of electron 49.9999990 magnetization 0.9568407
augmentation part 0.0410295 magnetization 0.2911320
Broyden mixing:
rms(total) = 0.18860E+01 rms(broyden)= 0.18851E+01
rms(prec ) = 0.31845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1909
0.2005 0.2005 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -919.17489071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.20731608
PAW double counting = 1376.08538901 -1346.41294762
entropy T*S EENTRO = -0.04928773
eigenvalues EBANDS = -442.44716720
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.47772461 eV
energy without entropy = -42.42843688 energy(sigma->0) = -42.46129537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.1414986E+01 (-0.2598499E+00)
number of electron 49.9999990 magnetization 1.0223924
augmentation part 0.0040264 magnetization 0.0585732
Broyden mixing:
rms(total) = 0.15783E+01 rms(broyden)= 0.15776E+01
rms(prec ) = 0.26674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2519
0.3365 0.3365 0.2645 0.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -918.08280170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.11898261
PAW double counting = 1375.19886525 -1345.51212387
entropy T*S EENTRO = -0.05197664
eigenvalues EBANDS = -442.04754827
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.06273907 eV
energy without entropy = -41.01076242 energy(sigma->0) = -41.04541352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.1060322E+01 (-0.1448936E+00)
number of electron 49.9999982 magnetization 1.2583745
augmentation part 0.0951370 magnetization -0.7949838
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.19126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
0.3163 0.3163 0.2456 0.1844 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.35539288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.90796366
PAW double counting = 1372.16519959 -1342.44750489
entropy T*S EENTRO = -0.06184253
eigenvalues EBANDS = -442.52470313
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.00241663 eV
energy without entropy = -39.94057410 energy(sigma->0) = -39.98180245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.4008186E+00 (-0.7278184E+00)
number of electron 49.9999984 magnetization 1.3678422
augmentation part 0.1840212 magnetization -1.6971481
Broyden mixing:
rms(total) = 0.92887E+00 rms(broyden)= 0.92600E+00
rms(prec ) = 0.10850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
0.3195 0.3195 0.2461 0.2461 0.1621 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -914.52822131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.73466504
PAW double counting = 1374.54078824 -1344.75999568
entropy T*S EENTRO = -0.00554762
eigenvalues EBANDS = -444.69878743
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.40323521 eV
energy without entropy = -40.39768759 energy(sigma->0) = -40.40138600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.3975033E+00 (-0.3390995E+00)
number of electron 49.9999981 magnetization 1.3211497
augmentation part 0.2000494 magnetization -2.4059562
Broyden mixing:
rms(total) = 0.89057E+00 rms(broyden)= 0.89003E+00
rms(prec ) = 0.96910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
0.3179 0.3179 0.2308 0.2308 0.1798 0.0692 0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.35000779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.82739932
PAW double counting = 1388.45417237 -1358.66159852
entropy T*S EENTRO = -0.00339054
eigenvalues EBANDS = -444.38117695
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.80073855 eV
energy without entropy = -40.79734801 energy(sigma->0) = -40.79960837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.1605367E+00 (-0.1490602E-01)
number of electron 49.9999981 magnetization 1.5458495
augmentation part 0.2073936 magnetization -2.1872269
Broyden mixing:
rms(total) = 0.92711E+00 rms(broyden)= 0.92708E+00
rms(prec ) = 0.10117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2339
0.3173 0.3173 0.2529 0.2529 0.2621 0.2621 0.0701 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -914.98631376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.84288780
PAW double counting = 1386.96199817 -1357.16768844
entropy T*S EENTRO = -0.00232473
eigenvalues EBANDS = -444.60262441
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.64020182 eV
energy without entropy = -40.63787709 energy(sigma->0) = -40.63942691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.4949718E+00 (-0.4413047E-01)
number of electron 49.9999981 magnetization 1.6013420
augmentation part 0.2394299 magnetization -2.6271427
Broyden mixing:
rms(total) = 0.87977E+00 rms(broyden)= 0.87948E+00
rms(prec ) = 0.10577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2398
0.3585 0.3585 0.2804 0.2804 0.2669 0.2669 0.1321 0.0701 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.77375714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.95438955
PAW double counting = 1393.29712502 -1363.50285234
entropy T*S EENTRO = -0.01420354
eigenvalues EBANDS = -444.40973869
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.13517359 eV
energy without entropy = -41.12097005 energy(sigma->0) = -41.13043908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.4975192E-01 (-0.1778276E-01)
number of electron 49.9999981 magnetization 1.6190941
augmentation part 0.2320545 magnetization -2.7961523
Broyden mixing:
rms(total) = 0.90908E+00 rms(broyden)= 0.90892E+00
rms(prec ) = 0.10586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
0.4333 0.4333 0.2882 0.3297 0.3297 0.2782 0.2782 0.0702 0.1284 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.92795904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.99961725
PAW double counting = 1393.94546207 -1364.14630506
entropy T*S EENTRO = -0.00046256
eigenvalues EBANDS = -444.36914171
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.18492551 eV
energy without entropy = -41.18446294 energy(sigma->0) = -41.18477132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.5639913E-02 (-0.1160917E-02)
number of electron 49.9999981 magnetization 1.7658533
augmentation part 0.2269517 magnetization -2.6131066
Broyden mixing:
rms(total) = 0.89471E+00 rms(broyden)= 0.89471E+00
rms(prec ) = 0.10402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
0.4694 0.4694 0.3522 0.3439 0.3439 0.2388 0.2388 0.2374 0.2374 0.0701
0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.01488926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.03521132
PAW double counting = 1394.04558034 -1364.24508381
entropy T*S EENTRO = 0.00187711
eigenvalues EBANDS = -444.32712467
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.19056542 eV
energy without entropy = -41.19244253 energy(sigma->0) = -41.19119113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.2232262E+00 (-0.3619126E-01)
number of electron 49.9999982 magnetization 1.7806371
augmentation part 0.2322467 magnetization -1.9834737
Broyden mixing:
rms(total) = 0.80663E+00 rms(broyden)= 0.80627E+00
rms(prec ) = 0.10030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
0.5062 0.5062 0.3743 0.3731 0.3731 0.3178 0.3178 0.2822 0.2822 0.0701
0.1294 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.53245342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.16085215
PAW double counting = 1395.54008582 -1365.73473910
entropy T*S EENTRO = -0.01916432
eigenvalues EBANDS = -444.14223633
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.41379165 eV
energy without entropy = -41.39462733 energy(sigma->0) = -41.40740355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.3347778E+00 (-0.9004775E-01)
number of electron 49.9999983 magnetization 1.7874120
augmentation part 0.2490183 magnetization -1.2308134
Broyden mixing:
rms(total) = 0.87370E+00 rms(broyden)= 0.87297E+00
rms(prec ) = 0.11114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
0.4736 0.4736 0.3630 0.4175 0.4175 0.3688 0.3688 0.2998 0.2998 0.2505
0.0701 0.1296 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.84352433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.19538147
PAW double counting = 1397.68490224 -1367.87183003
entropy T*S EENTRO = 0.00257122
eigenvalues EBANDS = -444.22993359
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.74856947 eV
energy without entropy = -41.75114069 energy(sigma->0) = -41.74942654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3680673E-01 (-0.3618902E-02)
number of electron 49.9999982 magnetization 1.8109313
augmentation part 0.2492013 magnetization -1.1582352
Broyden mixing:
rms(total) = 0.86159E+00 rms(broyden)= 0.86153E+00
rms(prec ) = 0.10974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
0.6273 0.6273 0.4648 0.3295 0.4652 0.4652 0.4400 0.4400 0.3469 0.3469
0.2753 0.0701 0.1295 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.92968095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.24843109
PAW double counting = 1399.05191296 -1369.23852617
entropy T*S EENTRO = 0.00786810
eigenvalues EBANDS = -444.23924480
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.78537620 eV
energy without entropy = -41.79324430 energy(sigma->0) = -41.78799890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) : 0.7036578E-01 (-0.7729126E-02)
number of electron 49.9999982 magnetization 1.8386305
augmentation part 0.2549260 magnetization -1.1829215
Broyden mixing:
rms(total) = 0.87001E+00 rms(broyden)= 0.86995E+00
rms(prec ) = 0.11174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
0.6994 0.6994 0.4681 0.4681 0.4904 0.4904 0.4266 0.4266 0.3618 0.4344
0.3098 0.2796 0.0701 0.1295 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.64972851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.24082155
PAW double counting = 1396.88103401 -1367.06311852
entropy T*S EENTRO = -0.00321565
eigenvalues EBANDS = -444.43466685
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.71501042 eV
energy without entropy = -41.71179477 energy(sigma->0) = -41.71393854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.6820356E-01 (-0.1925913E-01)
number of electron 49.9999982 magnetization 1.8072244
augmentation part 0.2716833 magnetization -1.2608013
Broyden mixing:
rms(total) = 0.93637E+00 rms(broyden)= 0.93625E+00
rms(prec ) = 0.12285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3807
0.6670 0.6670 0.4964 0.4964 0.4623 0.4623 0.3905 0.3905 0.3822 0.4452
0.3077 0.2802 0.0701 0.1295 0.1909 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.13050300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.20959804
PAW double counting = 1393.83708537 -1364.01044336
entropy T*S EENTRO = 0.01772351
eigenvalues EBANDS = -445.02053809
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.78321398 eV
energy without entropy = -41.80093749 energy(sigma->0) = -41.78912181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.4321503E-01 (-0.1208263E-01)
number of electron 49.9999981 magnetization 1.8450913
augmentation part 0.2764706 magnetization -1.1777279
Broyden mixing:
rms(total) = 0.92438E+00 rms(broyden)= 0.92434E+00
rms(prec ) = 0.12068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4038
0.6661 0.6661 0.4472 0.4472 0.3523 0.4972 0.4972 0.4431 0.4431 0.4877
0.4877 0.4518 0.3058 0.2808 0.0701 0.1295 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.07422055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.23837235
PAW double counting = 1396.42287022 -1366.59712757
entropy T*S EENTRO = 0.01675835
eigenvalues EBANDS = -445.14694535
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.82642900 eV
energy without entropy = -41.84318735 energy(sigma->0) = -41.83201512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) : 0.3038007E-01 (-0.2183428E-01)
number of electron 49.9999981 magnetization 1.8283115
augmentation part 0.2780754 magnetization -1.1735847
Broyden mixing:
rms(total) = 0.90046E+00 rms(broyden)= 0.90037E+00
rms(prec ) = 0.11831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
0.7427 0.7427 0.4783 0.4783 0.5186 0.5186 0.4588 0.4588 0.4681 0.4681
0.4497 0.3052 0.2811 0.0701 0.1295 0.1909 0.3671 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.85139986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.24548621
PAW double counting = 1396.54714047 -1366.71714167
entropy T*S EENTRO = 0.00860319
eigenvalues EBANDS = -445.34260084
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.79604894 eV
energy without entropy = -41.80465213 energy(sigma->0) = -41.79891667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1791164E-01 (-0.1772860E-02)
number of electron 49.9999981 magnetization 1.8296810
augmentation part 0.2764107 magnetization -1.1785556
Broyden mixing:
rms(total) = 0.89621E+00 rms(broyden)= 0.89619E+00
rms(prec ) = 0.11706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
0.7282 0.7282 0.5417 0.5417 0.4009 0.4009 0.3556 0.4951 0.4951 0.5037
0.5037 0.4507 0.4507 0.4437 0.3050 0.2812 0.0701 0.1295 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.93477320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.24725615
PAW double counting = 1397.84736139 -1368.01919709
entropy T*S EENTRO = 0.00815879
eigenvalues EBANDS = -445.27663017
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.81396058 eV
energy without entropy = -41.82211938 energy(sigma->0) = -41.81668018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.3425130E-02 (-0.1383294E-03)
number of electron 49.9999981 magnetization 1.8144968
augmentation part 0.2761064 magnetization -1.1895865
Broyden mixing:
rms(total) = 0.89550E+00 rms(broyden)= 0.89550E+00
rms(prec ) = 0.11692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4120
0.7418 0.7418 0.5654 0.5654 0.5026 0.5026 0.5032 0.5032 0.4129 0.4129
0.3510 0.4592 0.4592 0.4451 0.3050 0.2812 0.0701 0.1909 0.1295 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.92653418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.24200159
PAW double counting = 1397.83029417 -1368.00197972
entropy T*S EENTRO = 0.00738676
eigenvalues EBANDS = -445.28241789
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.81738571 eV
energy without entropy = -41.82477248 energy(sigma->0) = -41.81984797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) : 0.3181453E-01 (-0.7294426E-03)
number of electron 49.9999981 magnetization 1.9374147
augmentation part 0.2744012 magnetization -1.0324328
Broyden mixing:
rms(total) = 0.89245E+00 rms(broyden)= 0.89245E+00
rms(prec ) = 0.11562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
0.8523 0.8523 0.6570 0.6570 0.6238 0.6238 0.4767 0.3986 0.3441 0.4765
0.4765 0.5170 0.5170 0.4409 0.3881 0.3881 0.3049 0.2813 0.0701 0.1295
0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.87541857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.23412999
PAW double counting = 1397.55695913 -1367.72795273
entropy T*S EENTRO = 0.00211918
eigenvalues EBANDS = -445.28927173
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.78557118 eV
energy without entropy = -41.78769036 energy(sigma->0) = -41.78627757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.9153262E-01 (-0.2029717E-01)
number of electron 49.9999981 magnetization 2.1607912
augmentation part 0.2753176 magnetization -1.0194032
Broyden mixing:
rms(total) = 0.89145E+00 rms(broyden)= 0.89141E+00
rms(prec ) = 0.11728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
0.8792 0.8792 0.6897 0.6897 0.6898 0.6898 0.4923 0.3950 0.3431 0.4783
0.4783 0.5526 0.5526 0.4496 0.4496 0.4434 0.0701 0.1295 0.1909 0.2815
0.3063 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.46215892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.19401867
PAW double counting = 1395.52656272 -1365.68918154
entropy T*S EENTRO = 0.00411481
eigenvalues EBANDS = -445.58125785
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.69403856 eV
energy without entropy = -41.69815336 energy(sigma->0) = -41.69541016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) : 0.1317215E-02 (-0.9311973E-01)
number of electron 49.9999982 magnetization 2.2408942
augmentation part 0.2721772 magnetization -1.8250546
Broyden mixing:
rms(total) = 0.83135E+00 rms(broyden)= 0.83094E+00
rms(prec ) = 0.11077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
0.9262 0.9262 0.8478 0.8478 0.6484 0.6484 0.6288 0.6288 0.4835 0.4835
0.4969 0.3951 0.3427 0.5453 0.5453 0.4408 0.4408 0.4012 0.3049 0.2814
0.0701 0.1295 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -915.36244388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.25391265
PAW double counting = 1399.47555391 -1369.62841974
entropy T*S EENTRO = -0.01861684
eigenvalues EBANDS = -445.72657100
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.69272134 eV
energy without entropy = -41.67410451 energy(sigma->0) = -41.68651573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.1845300E+00 (-0.1170939E+00)
number of electron 49.9999981 magnetization 2.3292522
augmentation part 0.2629273 magnetization -1.6888379
Broyden mixing:
rms(total) = 0.71912E+00 rms(broyden)= 0.71889E+00
rms(prec ) = 0.94840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
1.0283 1.0283 0.9486 0.9486 0.6713 0.6713 0.6685 0.6685 0.5007 0.3953
0.3427 0.4826 0.4826 0.5677 0.5677 0.4505 0.4505 0.0701 0.1295 0.4177
0.1909 0.2814 0.3049 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -916.85873721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.44238958
PAW double counting = 1413.98521024 -1384.14872775
entropy T*S EENTRO = -0.02640960
eigenvalues EBANDS = -444.58484017
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.87725137 eV
energy without entropy = -41.85084177 energy(sigma->0) = -41.86844817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4177042E+00 (-0.8910961E-01)
number of electron 49.9999981 magnetization 2.3052513
augmentation part 0.2692500 magnetization -1.2095592
Broyden mixing:
rms(total) = 0.73196E+00 rms(broyden)= 0.73165E+00
rms(prec ) = 0.95918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
1.0555 1.0555 0.9760 0.9760 0.6826 0.6826 0.6678 0.6678 0.5002 0.3952
0.3427 0.4825 0.4825 0.5394 0.5394 0.4265 0.4123 0.4123 0.0701 0.3049
0.2813 0.1295 0.1909 0.3287 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -917.92275067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.69441008
PAW double counting = 1428.59170755 -1398.75593972
entropy T*S EENTRO = -0.01890999
eigenvalues EBANDS = -444.19733636
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.29495555 eV
energy without entropy = -42.27604556 energy(sigma->0) = -42.28865222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.4786921E-01 (-0.6782506E-02)
number of electron 49.9999981 magnetization 2.5335477
augmentation part 0.2683863 magnetization -0.8617905
Broyden mixing:
rms(total) = 0.73504E+00 rms(broyden)= 0.73498E+00
rms(prec ) = 0.95117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5302
1.0481 1.0481 0.9743 0.9743 0.6764 0.6764 0.6770 0.6770 0.5243 0.5243
0.3949 0.3426 0.4822 0.4822 0.5459 0.5459 0.4802 0.4802 0.4377 0.4083
0.4083 0.3049 0.2813 0.0701 0.1295 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -918.08524869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.71935273
PAW double counting = 1429.59535539 -1399.76049628
entropy T*S EENTRO = -0.02006163
eigenvalues EBANDS = -444.10558983
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.34282477 eV
energy without entropy = -42.32276313 energy(sigma->0) = -42.33613755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.7175999E-01 (-0.2528124E-01)
number of electron 49.9999980 magnetization 2.9066485
augmentation part 0.2604624 magnetization -1.1545515
Broyden mixing:
rms(total) = 0.68875E+00 rms(broyden)= 0.68866E+00
rms(prec ) = 0.89322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
1.1435 1.1435 1.0426 1.0426 0.7804 0.7804 0.6864 0.6929 0.6929 0.5014
0.3950 0.3427 0.4819 0.4819 0.5851 0.5851 0.5233 0.5233 0.0701 0.1295
0.1909 0.4210 0.4210 0.4427 0.2813 0.3049 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -918.14845120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.83748032
PAW double counting = 1435.78366180 -1405.94092671
entropy T*S EENTRO = -0.04631901
eigenvalues EBANDS = -444.07037353
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.27106477 eV
energy without entropy = -42.22474576 energy(sigma->0) = -42.25562510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.7536612E-01 (-0.6161235E-01)
number of electron 49.9999981 magnetization 3.3087898
augmentation part 0.2639164 magnetization -1.8806642
Broyden mixing:
rms(total) = 0.66546E+00 rms(broyden)= 0.66530E+00
rms(prec ) = 0.86788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
1.2112 1.2112 1.1135 1.1135 0.7867 0.7867 0.7249 0.5008 0.3950 0.3427
0.6804 0.6804 0.6069 0.6069 0.4819 0.4819 0.5570 0.5570 0.0701 0.1295
0.1909 0.4552 0.4552 0.2813 0.3049 0.4059 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -917.92325103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.87159528
PAW double counting = 1441.90955966 -1412.05881052
entropy T*S EENTRO = -0.02577495
eigenvalues EBANDS = -444.28288065
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.19569866 eV
energy without entropy = -42.16992371 energy(sigma->0) = -42.18710701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.1348500E+00 (-0.6216119E-01)
number of electron 49.9999980 magnetization 3.4762773
augmentation part 0.2455394 magnetization -2.5514750
Broyden mixing:
rms(total) = 0.65256E+00 rms(broyden)= 0.65244E+00
rms(prec ) = 0.80540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5715
1.2457 1.2457 1.1409 1.1409 0.7847 0.7847 0.7418 0.5006 0.3950 0.3427
0.6615 0.6615 0.6599 0.6599 0.4821 0.4821 0.5713 0.5713 0.0701 0.4646
0.4646 0.1295 0.1909 0.4390 0.4040 0.4040 0.2813 0.3049 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -919.00046678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.20378937
PAW double counting = 1453.48230341 -1423.63264706
entropy T*S EENTRO = -0.00470404
eigenvalues EBANDS = -443.69268715
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.33054869 eV
energy without entropy = -42.32584465 energy(sigma->0) = -42.32898067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1620533E+00 (-0.4376372E-01)
number of electron 49.9999981 magnetization 3.4996025
augmentation part 0.2510753 magnetization -2.3143517
Broyden mixing:
rms(total) = 0.64949E+00 rms(broyden)= 0.64932E+00
rms(prec ) = 0.80002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5617
1.2561 1.2561 1.1401 1.1401 0.7855 0.7855 0.7517 0.6604 0.6604 0.6711
0.6711 0.5006 0.3950 0.3427 0.4822 0.4822 0.5632 0.5632 0.4490 0.4490
0.0701 0.4186 0.4186 0.4255 0.1295 0.1909 0.2813 0.3048 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -919.85188126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.41745685
PAW double counting = 1457.42312897 -1427.58289113
entropy T*S EENTRO = 0.00869349
eigenvalues EBANDS = -443.22097250
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.49260202 eV
energy without entropy = -42.50129551 energy(sigma->0) = -42.49549985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2941399E-01 (-0.2671919E-02)
number of electron 49.9999981 magnetization 3.4697675
augmentation part 0.2519863 magnetization -2.3201463
Broyden mixing:
rms(total) = 0.65125E+00 rms(broyden)= 0.65124E+00
rms(prec ) = 0.80350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
1.2597 1.2597 1.2117 1.2117 0.8435 0.8435 0.7142 0.7142 0.7566 0.7566
0.5004 0.6989 0.6989 0.3951 0.3427 0.4821 0.4821 0.6059 0.6059 0.5390
0.5390 0.0701 0.1295 0.4790 0.4790 0.1909 0.2813 0.3049 0.3820 0.3813
0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -919.93465821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.42731657
PAW double counting = 1457.09802519 -1427.25853760
entropy T*S EENTRO = 0.01088393
eigenvalues EBANDS = -443.17890944
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.52201601 eV
energy without entropy = -42.53289994 energy(sigma->0) = -42.52564399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.1781343E-01 (-0.2728842E-02)
number of electron 49.9999980 magnetization 3.4165499
augmentation part 0.2529609 magnetization -2.3276464
Broyden mixing:
rms(total) = 0.64416E+00 rms(broyden)= 0.64415E+00
rms(prec ) = 0.80064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
1.2667 1.2667 1.2448 1.2448 0.9847 0.9847 0.7345 0.7345 0.7864 0.7864
0.5004 0.7090 0.7090 0.3950 0.3427 0.4821 0.4821 0.6060 0.6060 0.5388
0.5388 0.0701 0.1295 0.4622 0.4622 0.1909 0.4007 0.3814 0.3814 0.2813
0.3049 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -920.09708272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.49363791
PAW double counting = 1456.73692844 -1426.89585331
entropy T*S EENTRO = 0.01581499
eigenvalues EBANDS = -443.07151144
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.50420259 eV
energy without entropy = -42.52001757 energy(sigma->0) = -42.50947425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.5628138E-02 (-0.1182280E-01)
number of electron 49.9999980 magnetization 3.5206764
augmentation part 0.2506283 magnetization -2.1229435
Broyden mixing:
rms(total) = 0.62486E+00 rms(broyden)= 0.62478E+00
rms(prec ) = 0.78161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
1.2991 1.2991 1.3131 1.3131 1.1122 1.1122 0.7410 0.7410 0.8630 0.8630
0.5004 0.3950 0.3427 0.7253 0.7253 0.4820 0.4820 0.6230 0.6230 0.5942
0.5942 0.5337 0.5337 0.0701 0.4917 0.4917 0.1295 0.1909 0.2813 0.3049
0.3785 0.3831 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -920.37393607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.56747246
PAW double counting = 1456.56758592 -1426.72152455
entropy T*S EENTRO = 0.02389389
eigenvalues EBANDS = -442.87592964
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.49857445 eV
energy without entropy = -42.52246833 energy(sigma->0) = -42.50653908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.5795809E-01 (-0.4467712E-01)
number of electron 49.9999980 magnetization 3.7664867
augmentation part 0.2462340 magnetization -1.7291050
Broyden mixing:
rms(total) = 0.60585E+00 rms(broyden)= 0.60566E+00
rms(prec ) = 0.76482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
1.2161 1.2161 1.3360 1.3360 1.3903 1.3903 0.7432 0.7432 0.9694 0.9694
0.5004 0.7524 0.7524 0.3427 0.3950 0.6949 0.6949 0.4821 0.4821 0.6377
0.6377 0.5718 0.5718 0.0701 0.1295 0.5141 0.5141 0.4877 0.1909 0.2813
0.3049 0.3775 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -921.21081397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.79589453
PAW double counting = 1459.11075451 -1429.26124094
entropy T*S EENTRO = 0.05488579
eigenvalues EBANDS = -442.35987602
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.55653254 eV
energy without entropy = -42.61141833 energy(sigma->0) = -42.57482780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.2910320E-01 (-0.1020823E+00)
number of electron 49.9999980 magnetization 3.8085529
augmentation part 0.2490498 magnetization -2.0142148
Broyden mixing:
rms(total) = 0.59502E+00 rms(broyden)= 0.59475E+00
rms(prec ) = 0.76047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.3385 1.3385 1.2197 1.2197 1.3886 1.3886 0.7432 0.7432 0.9733 0.9733
0.5004 0.7521 0.7521 0.3950 0.3427 0.6958 0.6958 0.4821 0.4821 0.6370
0.6370 0.5705 0.5705 0.5120 0.5120 0.0701 0.1295 0.4850 0.1909 0.2813
0.3049 0.3774 0.3830 0.3830 0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.30367785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.16723011
PAW double counting = 1466.91815583 -1437.07303956
entropy T*S EENTRO = 0.06342159
eigenvalues EBANDS = -441.67158942
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.58563574 eV
energy without entropy = -42.64905734 energy(sigma->0) = -42.60677627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.5331287E-01 (-0.1083490E-01)
number of electron 49.9999979 magnetization 3.5600032
augmentation part 0.2483399 magnetization -2.4189898
Broyden mixing:
rms(total) = 0.59550E+00 rms(broyden)= 0.59546E+00
rms(prec ) = 0.76112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
1.5516 1.5516 1.3816 1.3816 1.3071 1.3071 1.0060 1.0030 1.0030 0.7441
0.7441 0.7893 0.7893 0.5004 0.3950 0.3427 0.7193 0.7193 0.4821 0.4821
0.6715 0.6715 0.5967 0.5967 0.0701 0.1295 0.5387 0.5387 0.5123 0.5123
0.1909 0.2813 0.3049 0.3778 0.3832 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.52731565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.21803399
PAW double counting = 1469.69289636 -1439.85134344
entropy T*S EENTRO = 0.05973372
eigenvalues EBANDS = -441.54481715
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.63894862 eV
energy without entropy = -42.69868234 energy(sigma->0) = -42.65885986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.3977409E-01 (-0.5035685E-01)
number of electron 49.9999981 magnetization 3.4050361
augmentation part 0.2605601 magnetization -1.9006644
Broyden mixing:
rms(total) = 0.59676E+00 rms(broyden)= 0.59665E+00
rms(prec ) = 0.78785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
1.5637 1.5637 1.6169 1.6169 1.3090 1.3090 1.0420 0.7438 0.7438 1.0325
1.0325 0.5004 0.7976 0.7976 0.3950 0.3427 0.7324 0.7324 0.4821 0.4821
0.6709 0.6709 0.5666 0.5666 0.5615 0.5615 0.0701 0.1295 0.5259 0.5259
0.5051 0.1909 0.2813 0.3049 0.3779 0.3829 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.24989324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22784464
PAW double counting = 1459.39843881 -1429.54220338
entropy T*S EENTRO = 0.05712131
eigenvalues EBANDS = -441.80434622
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.59917452 eV
energy without entropy = -42.65629584 energy(sigma->0) = -42.61821496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.3078701E-01 (-0.1116348E+00)
number of electron 49.9999980 magnetization 3.5923745
augmentation part 0.2669333 magnetization -0.6873492
Broyden mixing:
rms(total) = 0.54167E+00 rms(broyden)= 0.54145E+00
rms(prec ) = 0.75721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
1.6488 1.6488 1.4950 1.4950 1.3141 1.3141 1.0472 1.1760 1.1760 0.7436
0.7436 0.8733 0.8733 0.5004 0.3950 0.3427 0.7597 0.7597 0.7368 0.7368
0.4821 0.4821 0.6464 0.6464 0.5904 0.5904 0.0701 0.1295 0.5657 0.5657
0.5281 0.5281 0.1909 0.2813 0.3049 0.3779 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -923.09369690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.84791058
PAW double counting = 1470.68506773 -1440.80680875
entropy T*S EENTRO = 0.04286924
eigenvalues EBANDS = -441.61916700
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.62996154 eV
energy without entropy = -42.67283078 energy(sigma->0) = -42.64425129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.4587485E+00 (-0.2831926E+00)
number of electron 49.9999980 magnetization 3.8794959
augmentation part 0.2326025 magnetization -0.2047746
Broyden mixing:
rms(total) = 0.63927E+00 rms(broyden)= 0.63844E+00
rms(prec ) = 0.85157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.5146 1.5146 1.6554 1.6554 1.3084 1.3084 1.0506 1.2156 1.2156 0.7436
0.7436 0.9216 0.9216 0.5004 0.3950 0.3427 0.7904 0.7904 0.7291 0.7291
0.4821 0.4821 0.6758 0.6758 0.5905 0.5905 0.0701 0.5690 0.5690 0.1295
0.5204 0.5204 0.5142 0.1909 0.2813 0.3049 0.3779 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.92397725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.56106744
PAW double counting = 1514.51715264 -1484.63496963
entropy T*S EENTRO = -0.00629561
eigenvalues EBANDS = -439.91555119
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.08871005 eV
energy without entropy = -43.08241444 energy(sigma->0) = -43.08661151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.3016687E+00 (-0.1043812E+00)
number of electron 49.9999981 magnetization 4.4753479
augmentation part 0.2193553 magnetization 0.3218498
Broyden mixing:
rms(total) = 0.57924E+00 rms(broyden)= 0.57907E+00
rms(prec ) = 0.74823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
1.8090 1.8090 1.5056 1.5056 1.3057 1.3057 1.0512 1.3109 1.3109 0.7436
0.7436 0.9808 0.9808 0.5004 0.8128 0.8128 0.3950 0.3427 0.7366 0.7366
0.4821 0.4821 0.7011 0.7011 0.5885 0.5885 0.5922 0.5922 0.0701 0.5628
0.5628 0.5359 0.5359 0.1295 0.1909 0.2813 0.3049 0.3778 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.87849331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.66640513
PAW double counting = 1526.78155466 -1496.88489399
entropy T*S EENTRO = 0.01481721
eigenvalues EBANDS = -439.40363203
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.39037877 eV
energy without entropy = -43.40519598 energy(sigma->0) = -43.39531784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.3717910E+00 (-0.3527110E+00)
number of electron 49.9999983 magnetization 4.7294677
augmentation part 0.2601875 magnetization -0.3320376
Broyden mixing:
rms(total) = 0.42471E+00 rms(broyden)= 0.42359E+00
rms(prec ) = 0.62337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
1.5300 1.5300 1.8155 1.8155 1.3050 1.3050 1.0523 1.2977 1.2977 0.7436
0.7436 1.0174 1.0174 0.5004 0.8240 0.8240 0.3950 0.3427 0.7342 0.7342
0.4821 0.4821 0.6872 0.6872 0.6090 0.6090 0.6021 0.6021 0.0701 0.1295
0.5568 0.5568 0.1909 0.5185 0.5185 0.5117 0.2813 0.3049 0.3779 0.3830
0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.12987575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.87138012
PAW double counting = 1528.23238954 -1498.32894374
entropy T*S EENTRO = 0.03245559
eigenvalues EBANDS = -438.75343907
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.76216976 eV
energy without entropy = -43.79462535 energy(sigma->0) = -43.77298829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.8090952E-01 (-0.1473284E+00)
number of electron 49.9999982 magnetization 4.8738798
augmentation part 0.2618688 magnetization -0.1068715
Broyden mixing:
rms(total) = 0.50502E+00 rms(broyden)= 0.50452E+00
rms(prec ) = 0.68978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
1.5358 1.5358 1.8054 1.8054 1.3054 1.3054 1.0525 1.3076 1.3076 0.7436
0.7436 1.0312 1.0312 0.5004 0.8315 0.8315 0.3950 0.3427 0.7290 0.7290
0.4821 0.4821 0.7002 0.7002 0.5861 0.5861 0.0701 0.6067 0.6067 0.1295
0.5517 0.5517 0.5301 0.5301 0.4970 0.4970 0.1909 0.2813 0.3049 0.3778
0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -929.25240398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47615012
PAW double counting = 1534.55569457 -1504.62785211
entropy T*S EENTRO = 0.03154641
eigenvalues EBANDS = -438.17825880
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.68126024 eV
energy without entropy = -43.71280665 energy(sigma->0) = -43.69177571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.2817758E+00 (-0.8157867E-01)
number of electron 49.9999981 magnetization 5.0382938
augmentation part 0.2590476 magnetization 0.2276932
Broyden mixing:
rms(total) = 0.57536E+00 rms(broyden)= 0.57515E+00
rms(prec ) = 0.74134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
1.5348 1.5348 1.7333 1.7333 1.3061 1.3061 1.0527 1.3381 1.3381 0.7436
0.7436 1.0409 1.0409 0.5004 0.8322 0.8322 0.7749 0.7749 0.3950 0.3427
0.7311 0.7311 0.4821 0.4821 0.6426 0.6426 0.6566 0.6566 0.0701 0.6102
0.6102 0.1295 0.5752 0.5752 0.5408 0.5408 0.5368 0.1909 0.2813 0.3049
0.3779 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -929.15237786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73703244
PAW double counting = 1536.40540982 -1506.45747424
entropy T*S EENTRO = 0.01813949
eigenvalues EBANDS = -438.26407766
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.39948445 eV
energy without entropy = -43.41762394 energy(sigma->0) = -43.40553095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9970362E-01 (-0.1061681E+00)
number of electron 49.9999981 magnetization 5.0803394
augmentation part 0.2658575 magnetization 0.3307412
Broyden mixing:
rms(total) = 0.59128E+00 rms(broyden)= 0.59100E+00
rms(prec ) = 0.76424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
1.5371 1.5371 1.3052 1.3052 1.5192 1.5192 1.5142 1.5142 1.0530 0.7436
0.7436 0.9921 0.9921 1.0102 1.0102 0.5004 0.8367 0.8367 0.3950 0.3427
0.7313 0.7313 0.4821 0.4821 0.6558 0.6558 0.6676 0.6676 0.0701 0.6169
0.6169 0.1295 0.1909 0.5553 0.5553 0.5342 0.5342 0.5252 0.5252 0.2813
0.3049 0.3779 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.70477288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59947781
PAW double counting = 1533.61679543 -1503.66083717
entropy T*S EENTRO = 0.00777271
eigenvalues EBANDS = -438.47208028
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.29978083 eV
energy without entropy = -43.30755354 energy(sigma->0) = -43.30237173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.2104043E+00 (-0.8092067E-01)
number of electron 49.9999981 magnetization 4.9829189
augmentation part 0.2676496 magnetization 0.5223114
Broyden mixing:
rms(total) = 0.62547E+00 rms(broyden)= 0.62516E+00
rms(prec ) = 0.80600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
1.5211 1.5211 1.5571 1.5571 1.2061 1.1926 1.1926 0.8687 1.2908 0.6974
1.0285 1.0285 0.5014 0.8487 0.8487 0.8599 0.8599 0.3964 0.3425 0.9876
0.9876 0.6852 0.6852 0.6783 0.6783 0.0937 0.0937 0.6070 0.6070 0.2219
0.2219 0.5824 0.5824 0.2588 0.3357 0.3357 0.5358 0.5358 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.53974491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66581757
PAW double counting = 1537.52868580 -1507.55432397
entropy T*S EENTRO = 0.01052079
eigenvalues EBANDS = -438.51419540
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.08937655 eV
energy without entropy = -43.09989735 energy(sigma->0) = -43.09288349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.6740919E+00 (-0.2624412E+00)
number of electron 49.9999981 magnetization 4.9193397
augmentation part 0.2252174 magnetization -0.1390674
Broyden mixing:
rms(total) = 0.44639E+00 rms(broyden)= 0.44491E+00
rms(prec ) = 0.57392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
1.5459 1.5459 1.5422 1.5422 1.1972 1.1882 1.1882 0.8702 0.6992 1.2487
1.2487 1.0282 1.0282 0.5018 0.3965 0.3413 0.8463 0.8463 0.8167 0.8167
0.6578 0.6578 0.7702 0.7109 0.7109 0.3584 0.3584 0.5792 0.5792 0.0943
0.1415 0.5584 0.5584 0.5335 0.5335 0.5206 0.5206 0.2298 0.3436 0.3082
0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -929.05448303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.27042036
PAW double counting = 1563.77964436 -1533.85183836
entropy T*S EENTRO = 0.00887250
eigenvalues EBANDS = -438.22994780
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.76346841 eV
energy without entropy = -43.77234091 energy(sigma->0) = -43.76642591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.8085774E-01 (-0.3256491E-01)
number of electron 49.9999981 magnetization 4.7242065
augmentation part 0.2220224 magnetization -0.0868781
Broyden mixing:
rms(total) = 0.42044E+00 rms(broyden)= 0.42034E+00
rms(prec ) = 0.54019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
1.5382 1.5382 1.4831 1.4831 1.1327 1.2603 1.2603 0.8859 1.4036 0.6849
0.9262 0.9262 1.1007 0.5017 0.8719 0.8719 0.8625 0.8625 0.3965 0.3434
0.8019 0.8019 0.8782 0.6988 0.6988 0.7023 0.7023 0.0941 0.5850 0.5850
0.1490 0.2185 0.3706 0.3706 0.2999 0.2999 0.3313 0.5712 0.5712 0.5128
0.5215 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.79982262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.33953557
PAW double counting = 1565.39154154 -1535.45617993
entropy T*S EENTRO = 0.00686834
eigenvalues EBANDS = -438.47841712
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.68261067 eV
energy without entropy = -43.68947901 energy(sigma->0) = -43.68490011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2304001E+00 (-0.3879854E-01)
number of electron 49.9999981 magnetization 4.3797178
augmentation part 0.2211926 magnetization -0.2018556
Broyden mixing:
rms(total) = 0.39821E+00 rms(broyden)= 0.39815E+00
rms(prec ) = 0.51038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
1.4878 1.4878 1.5791 1.5791 1.3923 1.3923 1.0454 1.0968 1.0968 1.4176
0.8798 0.6722 1.1154 0.9463 0.9463 0.5014 0.8529 0.8529 0.3965 0.3439
0.8497 0.8497 0.6928 0.6928 0.7043 0.7043 0.6852 0.5890 0.5890 0.6285
0.6285 0.5561 0.5432 0.5432 0.0912 0.1458 0.3524 0.3524 0.2281 0.4150
0.3049 0.3049 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.04967848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.32344026
PAW double counting = 1562.30372048 -1532.35614371
entropy T*S EENTRO = 0.00703861
eigenvalues EBANDS = -438.99445127
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.45221056 eV
energy without entropy = -43.45924917 energy(sigma->0) = -43.45455676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) : 0.2590707E+01 (-0.1132311E+01)
number of electron 49.9999979 magnetization 4.4153869
augmentation part 0.2297544 magnetization 0.1952539
Broyden mixing:
rms(total) = 0.43899E+00 rms(broyden)= 0.43872E+00
rms(prec ) = 0.57735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
1.4851 1.4851 1.5623 1.5623 1.3857 1.3857 1.0453 1.1280 1.1280 1.4127
0.8977 0.6715 1.1203 0.9382 0.9382 0.4996 0.8511 0.8511 0.3977 0.3426
0.8323 0.8323 0.6960 0.6960 0.7117 0.7117 0.6832 0.5883 0.5883 0.6287
0.6287 0.5568 0.5415 0.5415 0.0599 0.0940 0.3745 0.3745 0.1784 0.1951
0.3204 0.3204 0.3604 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.21573918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26932608
PAW double counting = 1551.36542640 -1521.39013942
entropy T*S EENTRO = 0.00441876
eigenvalues EBANDS = -439.20865983
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.86150364 eV
energy without entropy = -40.86592240 energy(sigma->0) = -40.86297656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.1483702E+00 (-0.3990865E-01)
number of electron 49.9999979 magnetization 4.1018003
augmentation part 0.2305785 magnetization -0.1734702
Broyden mixing:
rms(total) = 0.42676E+00 rms(broyden)= 0.42674E+00
rms(prec ) = 0.55592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
1.2782 1.2782 1.1586 1.3910 1.3910 1.4697 1.4697 1.1999 1.1999 1.4809
0.7582 0.5865 0.8692 0.8692 0.4298 0.3576 0.1933 0.1933 0.9689 0.9689
0.6746 0.6746 0.8178 0.6649 0.6649 0.1622 0.1622 0.4417 0.4417 0.2190
0.2793 0.3559 0.3559 0.5159 0.5159 0.6271 0.6271 0.5728 0.5728 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.31501359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39384625
PAW double counting = 1552.14548374 -1522.17043255
entropy T*S EENTRO = 0.00277952
eigenvalues EBANDS = -439.08366036
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.71313343 eV
energy without entropy = -40.71591295 energy(sigma->0) = -40.71405994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4370405E+03 (-0.4183988E+03)
number of electron 50.0000011 magnetization 4.0991084
augmentation part 0.1992813 magnetization 0.2989967
Broyden mixing:
rms(total) = 0.69938E+01 rms(broyden)= 0.68607E+01
rms(prec ) = 0.77194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.2757 1.2757 1.1677 1.3920 1.3920 1.4647 1.4647 1.2003 1.2003 1.4801
0.7586 0.5870 0.8680 0.8680 0.4300 0.3591 0.9668 0.9668 0.1888 0.1888
0.6743 0.6743 0.8180 0.6640 0.6640 0.0010 0.4418 0.4418 0.6254 0.6254
0.5792 0.5728 0.5728 0.5182 0.5182 0.1624 0.1624 0.3547 0.3547 0.2817
0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.66249700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76557181
PAW double counting = 1551.06312835 -1521.04495823
entropy T*S EENTRO = 0.02181411
eigenvalues EBANDS = -879.21058509
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.75366250 eV
energy without entropy = -477.77547661 energy(sigma->0) = -477.76093387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) : 0.3057522E+03 (-0.4413845E+02)
number of electron 50.0000027 magnetization 4.0992370
augmentation part 0.0112010 magnetization -1.2208988
Broyden mixing:
rms(total) = 0.62099E+01 rms(broyden)= 0.61727E+01
rms(prec ) = 0.68441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
1.2830 1.2830 1.1559 1.3949 1.3949 1.4611 1.4611 1.1990 1.1990 1.4801
0.7589 0.5873 0.8672 0.8672 0.4307 0.3600 0.9641 0.9641 0.1858 0.1858
0.6752 0.6752 0.8187 0.6635 0.6635 0.0022 0.0022 0.4424 0.4424 0.6290
0.6290 0.5797 0.5731 0.5731 0.5150 0.5150 0.1623 0.1623 0.3544 0.3544
0.2829 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.92303406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.68930822
PAW double counting = 1550.71128243 -1520.67248488
entropy T*S EENTRO = 0.01921745
eigenvalues EBANDS = -578.13958638
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00143366 eV
energy without entropy = -172.02065112 energy(sigma->0) = -172.00783948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) : 0.1436240E+03 (-0.4571342E+03)
number of electron 49.9999982 magnetization 4.0172408
augmentation part 0.2637873 magnetization 0.9149591
Broyden mixing:
rms(total) = 0.17772E+01 rms(broyden)= 0.74741E+00
rms(prec ) = 0.93995E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
1.2920 1.2920 1.4186 1.4186 1.1512 1.4313 1.4313 1.1913 1.1913 1.4799
0.7819 0.5830 0.8704 0.8704 0.9821 0.9821 0.4451 0.3771 0.6926 0.6926
0.1853 0.1853 0.8079 0.6556 0.6556 0.3984 0.3984 0.6063 0.6063 0.5656
0.5656 0.5541 0.5541 0.4733 0.4733 0.2337 0.2337 0.0014 0.0014 0.3515
0.1336 0.2344 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.26675351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83820614
PAW double counting = 1548.84831697 -1518.81499973
entropy T*S EENTRO = -0.01348724
eigenvalues EBANDS = -436.28255810
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.37741193 eV
energy without entropy = -28.36392469 energy(sigma->0) = -28.37291618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.9989135E+01 (-0.1206840E+01)
number of electron 49.9999979 magnetization 4.0948223
augmentation part 0.2366983 magnetization 0.4435665
Broyden mixing:
rms(total) = 0.64558E+00 rms(broyden)= 0.55545E+00
rms(prec ) = 0.73059E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.3320 1.3320 1.4143 1.4143 1.4224 1.4224 1.0606 1.1918 1.1918 1.4562
0.7803 0.5765 0.8752 0.8752 1.0056 1.0056 0.4489 0.3858 0.6868 0.6868
0.1964 0.1964 0.7931 0.6538 0.6538 0.4171 0.4171 0.5831 0.5831 0.6094
0.6094 0.5511 0.5511 0.5548 0.2394 0.2394 0.0014 0.0014 0.0968 0.3842
0.3079 0.2299 0.2299 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.82931676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14353797
PAW double counting = 1550.75758915 -1520.83766686
entropy T*S EENTRO = 0.03687286
eigenvalues EBANDS = -440.95142709
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.36654718 eV
energy without entropy = -38.40342004 energy(sigma->0) = -38.37883813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.1428194E+01 (-0.2002941E+01)
number of electron 49.9999980 magnetization 3.8635037
augmentation part 0.2299356 magnetization -0.2136044
Broyden mixing:
rms(total) = 0.41968E+00 rms(broyden)= 0.41536E+00
rms(prec ) = 0.53009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
1.4714 1.4696 1.4696 1.1195 1.3218 1.3218 0.8776 0.9834 0.9834 0.5717
0.5717 0.5232 0.3722 0.8128 0.8128 0.8277 0.8277 0.3797 0.3797 0.1343
0.8063 0.8063 0.0576 0.4135 0.4135 0.0013 0.0013 0.7226 0.1930 0.1930
0.5648 0.5648 0.2160 0.4432 0.4432 0.5488 0.5342 0.5342 0.4351 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.55418050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.67503784
PAW double counting = 1547.81225158 -1517.97677061
entropy T*S EENTRO = 0.04228389
eigenvalues EBANDS = -440.10722664
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.79474090 eV
energy without entropy = -39.83702479 energy(sigma->0) = -39.80883553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.2380661E+00 (-0.5603672E+00)
number of electron 49.9999979 magnetization 3.6340646
augmentation part 0.2477547 magnetization -0.1731564
Broyden mixing:
rms(total) = 0.55028E+00 rms(broyden)= 0.54953E+00
rms(prec ) = 0.63557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.4394 1.4758 1.4758 0.9698 0.9698 1.3192 1.3192 0.7080 0.5047 0.5047
0.3651 0.9312 0.9312 0.9037 0.9037 0.7988 0.7988 0.1447 0.7592 0.7592
0.3095 0.3095 0.0027 0.0027 0.0016 0.3427 0.3427 0.7582 0.2201 0.2201
0.5826 0.5826 0.1881 0.4504 0.4504 0.6133 0.5687 0.5687 0.4139 0.4139
0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -923.76509765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.98909572
PAW double counting = 1529.43866611 -1499.45171459
entropy T*S EENTRO = 0.08676858
eigenvalues EBANDS = -441.16825650
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55667477 eV
energy without entropy = -39.64344335 energy(sigma->0) = -39.58559763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.1164860E+03 (-0.1118560E+03)
number of electron 49.9999973 magnetization 3.6413051
augmentation part 0.1124960 magnetization -0.0409491
Broyden mixing:
rms(total) = 0.66840E+01 rms(broyden)= 0.65371E+01
rms(prec ) = 0.73753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
1.4503 1.4779 1.4779 1.3182 1.3182 0.9549 0.9549 0.7236 0.5016 0.5016
0.9323 0.9323 0.3637 0.9062 0.9062 0.8019 0.8019 0.7622 0.7622 0.7633
0.3286 0.3286 0.5897 0.5897 0.3146 0.3146 0.6123 0.5711 0.5711 0.4501
0.4501 0.4933 0.4039 0.4039 0.1030 0.2111 0.2111 0.1878 0.0238 0.0238
0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.86882592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04618796
PAW double counting = 1526.32644734 -1496.33416841
entropy T*S EENTRO = 0.04837922
eigenvalues EBANDS = -559.57459546
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.04271172 eV
energy without entropy = -156.09109093 energy(sigma->0) = -156.05883812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) : 0.1307748E+03 (-0.4466737E+03)
number of electron 49.9999981 magnetization 3.6197288
augmentation part 0.3713301 magnetization 1.4816491
Broyden mixing:
rms(total) = 0.14875E+01 rms(broyden)= 0.98443E+00
rms(prec ) = 0.13785E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.4616 1.4781 1.4781 1.3194 1.3194 0.9523 0.9523 0.7642 1.0062 1.0062
0.8471 0.8471 0.4983 0.4983 0.8188 0.8188 0.3634 0.7882 0.7324 0.7324
0.5945 0.5945 0.3913 0.3913 0.1363 0.6150 0.5659 0.5659 0.4760 0.4760
0.4830 0.3810 0.3810 0.3126 0.3126 0.0964 0.0964 0.1842 0.1842 0.1901
0.0014 0.0014 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -923.17793602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.09740686
PAW double counting = 1527.29473515 -1497.30838694
entropy T*S EENTRO = -0.08656545
eigenvalues EBANDS = -433.40099409
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.26787694 eV
energy without entropy = -25.18131149 energy(sigma->0) = -25.23902179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.8931044E+01 (-0.2504920E+01)
number of electron 49.9999980 magnetization 3.6200847
augmentation part 0.2917677 magnetization 0.6566914
Broyden mixing:
rms(total) = 0.71158E+00 rms(broyden)= 0.67552E+00
rms(prec ) = 0.87385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.4888 1.4603 1.4603 1.3181 1.3181 0.9468 0.9468 0.7563 1.0054 1.0054
0.4985 0.4985 0.8502 0.8502 0.3726 0.8116 0.8116 0.7874 0.7357 0.7357
0.4065 0.4065 0.5958 0.5958 0.1667 0.6137 0.5679 0.5679 0.4900 0.4900
0.4883 0.3216 0.3216 0.3680 0.3680 0.1102 0.1102 0.1896 0.1896 0.1910
0.0096 0.0016 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.96194186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30155048
PAW double counting = 1527.36797674 -1497.39464177
entropy T*S EENTRO = -0.02833185
eigenvalues EBANDS = -438.79739620
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.19892091 eV
energy without entropy = -34.17058907 energy(sigma->0) = -34.18947696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) :-0.3851254E+01 (-0.1409964E+01)
number of electron 49.9999979 magnetization 4.2435419
augmentation part 0.2678113 magnetization 0.7230374
Broyden mixing:
rms(total) = 0.57186E+00 rms(broyden)= 0.56957E+00
rms(prec ) = 0.66595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
1.4431 1.3756 1.3756 1.2085 1.2085 1.1102 1.1102 0.8172 0.8172 0.6622
0.7491 0.7491 0.7705 0.7705 0.5322 0.5322 0.6245 0.6245 0.2511 0.2511
0.6697 0.6431 0.5545 0.5545 0.5400 0.3222 0.3222 0.3779 0.3779 0.2496
0.2496 0.2831 0.0861 0.1603 0.1303 0.0400 0.0216 0.0016 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -922.84230162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80266293
PAW double counting = 1528.01417705 -1498.08772338
entropy T*S EENTRO = 0.03811014
eigenvalues EBANDS = -441.28896318
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.05017450 eV
energy without entropy = -38.08828464 energy(sigma->0) = -38.06287788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) :-0.5980172E+01 (-0.1698257E+01)
number of electron 49.9999982 magnetization 4.1950983
augmentation part 0.2201958 magnetization 0.4942778
Broyden mixing:
rms(total) = 0.38958E+00 rms(broyden)= 0.38836E+00
rms(prec ) = 0.43907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5724
1.5067 1.3671 1.3671 1.1521 1.1521 1.2128 1.2128 0.7844 0.7844 0.7139
0.3269 0.3269 0.7995 0.7995 0.7496 0.7496 0.4792 0.4792 0.6276 0.6276
0.5699 0.5699 0.6635 0.6493 0.5389 0.5389 0.2975 0.2975 0.3515 0.3515
0.4361 0.3108 0.0899 0.1713 0.1713 0.0651 0.1381 0.0358 0.0015 0.0013
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.47714293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.31992430
PAW double counting = 1550.29105771 -1520.39951391
entropy T*S EENTRO = 0.10868270
eigenvalues EBANDS = -441.18721771
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.03034628 eV
energy without entropy = -44.13902898 energy(sigma->0) = -44.06657384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.1769055E+00 (-0.1452921E+00)
number of electron 49.9999982 magnetization 4.1462373
augmentation part 0.2339568 magnetization 0.4249900
Broyden mixing:
rms(total) = 0.34139E+00 rms(broyden)= 0.34125E+00
rms(prec ) = 0.39007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.5340 1.2996 1.2996 1.2404 1.2404 1.2394 1.2394 0.8621 0.8621 0.7922
0.8418 0.8418 0.3283 0.3283 0.4523 0.4523 0.7208 0.7208 0.6078 0.6078
0.7073 0.7073 0.5984 0.5984 0.5412 0.5412 0.5429 0.2870 0.2870 0.3445
0.3445 0.0912 0.0912 0.3577 0.3051 0.1771 0.1771 0.1372 0.0361 0.0015
0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.22683556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.04080473
PAW double counting = 1552.32556325 -1522.36725203
entropy T*S EENTRO = 0.08940962
eigenvalues EBANDS = -442.02899431
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.85344074 eV
energy without entropy = -43.94285036 energy(sigma->0) = -43.88324395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.2254591E+00 (-0.6893427E-01)
number of electron 49.9999983 magnetization 4.1492206
augmentation part 0.2424029 magnetization 0.4874023
Broyden mixing:
rms(total) = 0.32809E+00 rms(broyden)= 0.32783E+00
rms(prec ) = 0.40727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
1.5304 1.3132 1.3132 1.2775 1.2775 1.2682 1.2682 0.8543 0.8543 0.8189
0.3419 0.3419 0.5353 0.5353 0.8430 0.8430 0.6031 0.6031 0.6983 0.6983
0.7242 0.7242 0.5676 0.5676 0.5435 0.5435 0.5436 0.3131 0.3131 0.4267
0.4267 0.1234 0.2908 0.2908 0.3313 0.1917 0.1917 0.1317 0.0481 0.0361
0.0015 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.28731582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.90017476
PAW double counting = 1550.50469027 -1520.54044890
entropy T*S EENTRO = 0.05748712
eigenvalues EBANDS = -443.02735081
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.07889983 eV
energy without entropy = -44.13638695 energy(sigma->0) = -44.09806220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.3824019E-01 (-0.3193589E-01)
number of electron 49.9999983 magnetization 4.2105055
augmentation part 0.2647389 magnetization 0.6172086
Broyden mixing:
rms(total) = 0.35010E+00 rms(broyden)= 0.34981E+00
rms(prec ) = 0.45224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
1.5332 1.4245 1.4245 1.3087 1.3087 0.8146 0.7458 0.7458 1.2401 1.2401
0.7782 0.7782 0.3588 0.3588 0.8450 0.8450 0.6224 0.6224 0.7411 0.7411
0.7303 0.7303 0.5630 0.5630 0.5255 0.5255 0.5440 0.5254 0.5254 0.3243
0.3243 0.2953 0.2953 0.1092 0.3394 0.3225 0.1864 0.1864 0.0608 0.1325
0.0368 0.0015 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -923.36752036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.90753502
PAW double counting = 1546.73547279 -1516.75431785
entropy T*S EENTRO = 0.03408587
eigenvalues EBANDS = -443.90977866
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.04065964 eV
energy without entropy = -44.07474550 energy(sigma->0) = -44.05202159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.5937823E-01 (-0.2908222E-01)
number of electron 49.9999984 magnetization 4.3553282
augmentation part 0.2555096 magnetization 0.7353516
Broyden mixing:
rms(total) = 0.35598E+00 rms(broyden)= 0.35565E+00
rms(prec ) = 0.43860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
1.3896 1.2555 1.2555 0.8001 1.2056 1.2056 0.7264 0.7264 1.1303 0.9190
0.9190 0.9215 0.3147 0.7940 0.7940 0.7596 0.7596 0.3749 0.3749 0.1988
0.6525 0.6525 0.4619 0.4619 0.4874 0.4874 0.5205 0.4726 0.3523 0.3523
0.2199 0.2199 0.1007 0.1007 0.2117 0.1582 0.0054 0.0006 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -923.84104289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.86858928
PAW double counting = 1544.87316572 -1514.89879626
entropy T*S EENTRO = 0.03447184
eigenvalues EBANDS = -443.45028911
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.10003787 eV
energy without entropy = -44.13450970 energy(sigma->0) = -44.11152848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1575438E+00 (-0.2203081E-01)
number of electron 49.9999983 magnetization 4.5658378
augmentation part 0.2454224 magnetization 0.7564075
Broyden mixing:
rms(total) = 0.31045E+00 rms(broyden)= 0.31016E+00
rms(prec ) = 0.35568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5697
1.4114 1.1844 1.1844 0.7965 1.1683 1.1683 0.7416 0.7416 1.1035 0.9483
0.9483 0.9444 0.8973 0.8973 0.6801 0.6801 0.3110 0.3229 0.3229 0.2169
0.5627 0.5627 0.6443 0.6443 0.5685 0.5685 0.5112 0.5112 0.3417 0.3417
0.2268 0.2268 0.2869 0.1157 0.1157 0.2440 0.2083 0.0027 0.0021 0.0021
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.14677833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.93545102
PAW double counting = 1556.16053125 -1526.19529139
entropy T*S EENTRO = 0.02379467
eigenvalues EBANDS = -443.34915244
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.25758167 eV
energy without entropy = -44.28137634 energy(sigma->0) = -44.26551323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.9064230E-01 (-0.1652685E-01)
number of electron 49.9999983 magnetization 4.8683109
augmentation part 0.2389943 magnetization 0.8054634
Broyden mixing:
rms(total) = 0.35012E+00 rms(broyden)= 0.34991E+00
rms(prec ) = 0.44460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
1.4398 1.1186 1.1186 1.1440 1.1440 0.6942 1.1444 1.1444 1.1663 0.7091
0.7091 0.8490 0.8490 0.4395 0.4395 0.9497 0.8724 0.8724 0.2843 0.2260
0.6324 0.6324 0.6515 0.6515 0.5478 0.5478 0.5614 0.4622 0.4622 0.2963
0.2963 0.2800 0.2800 0.1757 0.1757 0.1900 0.1900 0.1146 0.0060 0.0018
0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -924.96125481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.14606373
PAW double counting = 1565.11219028 -1535.15928353
entropy T*S EENTRO = 0.01187218
eigenvalues EBANDS = -442.81167538
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.34822397 eV
energy without entropy = -44.36009615 energy(sigma->0) = -44.35218136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.2636836E-01 (-0.1683398E-01)
number of electron 49.9999984 magnetization 5.0264342
augmentation part 0.2325547 magnetization 0.6972864
Broyden mixing:
rms(total) = 0.37332E+00 rms(broyden)= 0.37315E+00
rms(prec ) = 0.48712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
1.4773 1.1199 1.1199 1.1861 1.1861 0.7451 1.1564 1.1564 0.6951 0.6951
1.1311 0.9337 0.9337 0.9423 0.8868 0.8868 0.5641 0.5641 0.2911 0.1929
0.6334 0.6334 0.6763 0.5601 0.5601 0.5655 0.5405 0.4676 0.4676 0.2503
0.2503 0.2986 0.2986 0.2955 0.2732 0.0993 0.0993 0.1915 0.1396 0.0167
0.0016 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.59828389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.24457805
PAW double counting = 1569.20221797 -1539.25818995
entropy T*S EENTRO = 0.01460565
eigenvalues EBANDS = -442.29338371
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.37459233 eV
energy without entropy = -44.38919799 energy(sigma->0) = -44.37946089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.5934862E-01 (-0.5864720E-02)
number of electron 49.9999984 magnetization 5.1523118
augmentation part 0.2279758 magnetization 0.6375995
Broyden mixing:
rms(total) = 0.41400E+00 rms(broyden)= 0.41393E+00
rms(prec ) = 0.55620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
1.4710 1.2177 1.2177 1.1969 1.1969 0.6455 0.6385 0.6385 1.1349 1.1349
1.1349 0.9658 0.9658 0.6324 0.6324 0.9426 0.8883 0.8883 0.2980 0.6617
0.6617 0.6831 0.5678 0.5678 0.4167 0.4167 0.5653 0.5332 0.4590 0.4590
0.4359 0.1039 0.1039 0.2166 0.2166 0.2767 0.2401 0.2401 0.1468 0.0612
0.0202 0.0010 0.0010 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.73252113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.32094765
PAW double counting = 1571.77878397 -1541.83853348
entropy T*S EENTRO = 0.02082015
eigenvalues EBANDS = -442.29730166
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.43394095 eV
energy without entropy = -44.45476110 energy(sigma->0) = -44.44088100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3391950E-01 (-0.3281197E-02)
number of electron 49.9999984 magnetization 5.0176346
augmentation part 0.2278494 magnetization 0.4326016
Broyden mixing:
rms(total) = 0.43581E+00 rms(broyden)= 0.43578E+00
rms(prec ) = 0.59502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
1.6027 0.9885 0.9885 1.2439 1.1887 1.1887 0.7252 0.7252 1.0831 0.9037
0.9037 0.4707 0.4707 0.7048 0.7048 0.8595 0.6873 0.6873 0.7309 0.6084
0.6084 0.2346 0.2346 0.3623 0.3623 0.4581 0.4581 0.3958 0.3958 0.2882
0.2882 0.1684 0.1684 0.1233 0.1251 0.0894 0.0054 0.0014 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.75985322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.39185133
PAW double counting = 1574.28327085 -1544.34389043
entropy T*S EENTRO = 0.02322290
eigenvalues EBANDS = -442.37632544
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.46786045 eV
energy without entropy = -44.49108336 energy(sigma->0) = -44.47560142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.1497755E+00 (-0.3003381E-01)
number of electron 49.9999982 magnetization 4.7838942
augmentation part 0.2237742 magnetization 0.6138864
Broyden mixing:
rms(total) = 0.40369E+00 rms(broyden)= 0.40353E+00
rms(prec ) = 0.56174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
1.5203 1.0480 1.0480 1.1972 1.1972 1.1684 0.7271 0.7271 1.0143 0.9323
0.9323 0.7429 0.7429 0.4111 0.4111 0.8588 0.6910 0.6910 0.2345 0.2345
0.7302 0.3852 0.3852 0.6248 0.6248 0.5639 0.4716 0.4716 0.2004 0.2004
0.3614 0.3074 0.3074 0.0746 0.1317 0.1190 0.1190 0.0049 0.0015 0.0011
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.81686294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47132090
PAW double counting = 1572.93496804 -1542.99244116
entropy T*S EENTRO = 0.03320183
eigenvalues EBANDS = -442.56168623
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.61763600 eV
energy without entropy = -44.65083782 energy(sigma->0) = -44.62870327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.3210573E-01 (-0.2021900E-01)
number of electron 49.9999982 magnetization 5.0821111
augmentation part 0.2247667 magnetization 0.9996479
Broyden mixing:
rms(total) = 0.33684E+00 rms(broyden)= 0.33671E+00
rms(prec ) = 0.43817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
1.3957 1.5354 1.0354 1.0354 1.1659 1.1659 0.5458 0.5458 0.9701 0.9701
0.6539 0.6539 0.9768 0.9768 0.9374 0.9374 0.7055 0.7055 0.7225 0.5913
0.5913 0.6279 0.6279 0.1959 0.1959 0.3969 0.3969 0.4690 0.4690 0.3776
0.3776 0.2728 0.2728 0.1675 0.1675 0.1090 0.1090 0.0397 0.0058 0.0011
0.0011 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.04465604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.35103954
PAW double counting = 1563.55386324 -1533.60406593
entropy T*S EENTRO = 0.04368952
eigenvalues EBANDS = -443.19926416
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.58553027 eV
energy without entropy = -44.62921979 energy(sigma->0) = -44.60009344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1494833E+01 (-0.1792945E+01)
number of electron 49.9999982 magnetization 5.2368727
augmentation part 0.2299238 magnetization 0.9252083
Broyden mixing:
rms(total) = 0.32160E+00 rms(broyden)= 0.32142E+00
rms(prec ) = 0.41464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
1.1167 1.7159 1.2376 1.2376 1.0769 1.0769 0.5712 0.5712 0.6829 0.6829
0.9596 0.9596 1.0631 0.9985 0.9985 0.7219 0.7219 0.6655 0.6655 0.2114
0.2114 0.7563 0.7419 0.6305 0.6305 0.4013 0.4013 0.4689 0.4689 0.4511
0.3827 0.3827 0.2609 0.2609 0.1982 0.1812 0.1045 0.1045 0.0100 0.0100
0.0015 0.0015 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.16053484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.86927595
PAW double counting = 1563.64326371 -1533.66391206
entropy T*S EENTRO = 0.04478458
eigenvalues EBANDS = -443.13743830
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.09069740 eV
energy without entropy = -43.13548198 energy(sigma->0) = -43.10562559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) : 0.3554314E+01 (-0.1873507E+00)
number of electron 49.9999982 magnetization 5.2190952
augmentation part 0.2519635 magnetization 0.8064475
Broyden mixing:
rms(total) = 0.31548E+00 rms(broyden)= 0.31521E+00
rms(prec ) = 0.38884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
1.0775 1.0775 1.6274 1.3334 1.3334 0.9729 0.9729 0.5931 0.6198 0.6198
1.0903 1.0115 1.0115 0.9004 0.9004 0.2628 0.2628 0.6930 0.6930 0.5841
0.5841 0.6389 0.6389 0.7297 0.7175 0.6393 0.6393 0.3566 0.3566 0.4512
0.4512 0.3273 0.3273 0.2980 0.2980 0.1804 0.1333 0.1333 0.0544 0.0313
0.0027 0.0018 0.0018 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.22381195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30960598
PAW double counting = 1560.53323811 -1530.42048483
entropy T*S EENTRO = 0.04284623
eigenvalues EBANDS = -443.09164003
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.53638293 eV
energy without entropy = -39.57922916 energy(sigma->0) = -39.55066501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.9784736E+00 (-0.3161544E-01)
number of electron 49.9999982 magnetization 5.2445338
augmentation part 0.2480468 magnetization 0.8902515
Broyden mixing:
rms(total) = 0.30170E+00 rms(broyden)= 0.30136E+00
rms(prec ) = 0.37709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
0.9979 1.4941 1.1689 1.1689 1.0892 1.0503 1.0503 0.9021 0.9021 0.4791
0.4791 0.8011 0.8011 0.6319 0.6319 0.8116 0.3909 0.3909 0.4484 0.4484
0.7159 0.6595 0.5511 0.5511 0.5694 0.4036 0.4036 0.3292 0.3292 0.2141
0.2141 0.1102 0.1102 0.2239 0.1599 0.0228 0.0170 0.0020 0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -925.64784065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40383590
PAW double counting = 1561.47808528 -1531.39888626
entropy T*S EENTRO = 0.05300067
eigenvalues EBANDS = -442.71691508
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.51485658 eV
energy without entropy = -40.56785725 energy(sigma->0) = -40.53252347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.1853567E+01 (-0.1079203E+00)
number of electron 49.9999982 magnetization 5.1937882
augmentation part 0.2287389 magnetization 1.0925362
Broyden mixing:
rms(total) = 0.34648E+00 rms(broyden)= 0.34615E+00
rms(prec ) = 0.46744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5512
1.3337 1.3337 0.9435 1.3766 1.1088 1.1088 1.0932 0.5304 0.5304 0.8980
0.8980 0.5180 0.5180 0.5995 0.5995 0.7596 0.7596 0.8199 0.7289 0.6924
0.5225 0.5225 0.5783 0.5783 0.3305 0.3305 0.1372 0.1372 0.1775 0.1775
0.3871 0.3871 0.3858 0.3404 0.2304 0.1691 0.0310 0.0202 0.0016 0.0016
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.19132830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79744711
PAW double counting = 1566.46055985 -1536.44022970
entropy T*S EENTRO = 0.04354986
eigenvalues EBANDS = -442.35228590
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.36842352 eV
energy without entropy = -42.41197339 energy(sigma->0) = -42.38294014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) : 0.6918177E+00 (-0.1373854E-01)
number of electron 49.9999982 magnetization 5.1953260
augmentation part 0.2283441 magnetization 1.1179854
Broyden mixing:
rms(total) = 0.33386E+00 rms(broyden)= 0.33381E+00
rms(prec ) = 0.43809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
1.6612 1.3981 1.3981 0.8964 1.1218 1.1218 1.0925 0.9765 0.9765 0.5350
0.5350 0.8148 0.8148 0.4258 0.4258 0.5887 0.5887 0.4104 0.4104 0.8146
0.7151 0.6158 0.6158 0.6107 0.6107 0.5084 0.5084 0.1782 0.3840 0.3726
0.3516 0.3516 0.2199 0.2199 0.0586 0.0586 0.2212 0.1721 0.0244 0.0016
0.0016 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.41944653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53554676
PAW double counting = 1566.45905561 -1536.41204562
entropy T*S EENTRO = 0.04347318
eigenvalues EBANDS = -442.19705277
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.67660581 eV
energy without entropy = -41.72007899 energy(sigma->0) = -41.69109687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.2984936E+00 (-0.1181071E-01)
number of electron 49.9999982 magnetization 5.1657108
augmentation part 0.2322555 magnetization 1.0269500
Broyden mixing:
rms(total) = 0.32411E+00 rms(broyden)= 0.32407E+00
rms(prec ) = 0.41778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5715
1.6940 1.4294 1.4294 0.7701 0.7198 0.7198 1.1573 1.0391 1.0391 1.0597
1.0597 0.5210 0.5210 0.6289 0.6289 0.8080 0.8080 0.8066 0.6236 0.6236
0.1979 0.2412 0.2412 0.7250 0.5181 0.5181 0.5817 0.5817 0.5402 0.2392
0.2392 0.3880 0.3185 0.3185 0.3545 0.2273 0.0987 0.0987 0.0272 0.0272
0.0016 0.0016 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.51482708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84773631
PAW double counting = 1567.06515839 -1537.01226007
entropy T*S EENTRO = 0.03261185
eigenvalues EBANDS = -442.11039515
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.37811222 eV
energy without entropy = -41.41072406 energy(sigma->0) = -41.38898283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.2932304E+00 (-0.1707991E-02)
number of electron 49.9999982 magnetization 5.0728409
augmentation part 0.2324297 magnetization 0.9538992
Broyden mixing:
rms(total) = 0.32854E+00 rms(broyden)= 0.32853E+00
rms(prec ) = 0.42837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
1.5811 1.5811 1.6334 0.7914 1.0044 1.0044 1.1808 1.1808 1.0962 1.0962
1.0744 0.4490 0.4490 0.8186 0.8186 0.6808 0.6808 0.8056 0.6262 0.6262
0.3951 0.3951 0.7263 0.1950 0.1950 0.5755 0.5755 0.5224 0.5224 0.4613
0.4613 0.3380 0.3082 0.3082 0.2554 0.2554 0.1932 0.1932 0.0841 0.0373
0.0182 0.0013 0.0013 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.51434687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59553318
PAW double counting = 1567.07964044 -1537.03486048
entropy T*S EENTRO = 0.02938076
eigenvalues EBANDS = -442.14055319
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.67134261 eV
energy without entropy = -41.70072337 energy(sigma->0) = -41.68113620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1374180E+00 (-0.1027350E-01)
number of electron 49.9999981 magnetization 4.1575721
augmentation part 0.2377728 magnetization 0.0681136
Broyden mixing:
rms(total) = 0.34570E+00 rms(broyden)= 0.34566E+00
rms(prec ) = 0.45787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
1.4429 1.4429 0.8931 1.2154 1.2154 1.3607 1.2211 1.2211 0.7975 0.7975
0.9048 0.9048 0.4587 0.4587 0.8854 0.6564 0.6564 0.7284 0.7284 0.6679
0.6679 0.6275 0.5146 0.3857 0.3857 0.3619 0.3619 0.2891 0.2891 0.1069
0.1069 0.1220 0.1220 0.1605 0.1288 0.1288 0.0115 0.0011 0.0011 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.70780510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.54517108
PAW double counting = 1567.06258553 -1537.01997661
entropy T*S EENTRO = 0.01882708
eigenvalues EBANDS = -442.02142620
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.80876066 eV
energy without entropy = -41.82758774 energy(sigma->0) = -41.81503635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2991117E+01 (-0.5781420E+00)
number of electron 49.9999979 magnetization 4.1672497
augmentation part 0.2400029 magnetization 0.6408900
Broyden mixing:
rms(total) = 0.28546E+00 rms(broyden)= 0.28451E+00
rms(prec ) = 0.34195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
1.5802 1.5802 0.8877 1.2054 1.2054 1.3305 1.2043 1.2043 0.7937 0.7937
0.4514 0.4514 0.7960 0.7960 0.2108 0.8529 0.7598 0.7598 0.7125 0.7125
0.6024 0.6024 0.6302 0.6302 0.1498 0.1498 0.4053 0.4053 0.4609 0.4609
0.3412 0.3412 0.1650 0.1650 0.1791 0.0595 0.1089 0.0155 0.0012 0.0012
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.31987454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61063097
PAW double counting = 1562.85596779 -1532.90140453
entropy T*S EENTRO = 0.04157929
eigenvalues EBANDS = -442.40064042
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.79987790 eV
energy without entropy = -44.84145719 energy(sigma->0) = -44.81373767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.7739801E-01 (-0.1494382E-01)
number of electron 49.9999979 magnetization 4.2772383
augmentation part 0.2461147 magnetization 0.7494438
Broyden mixing:
rms(total) = 0.28372E+00 rms(broyden)= 0.28362E+00
rms(prec ) = 0.33213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
0.8518 1.4764 1.4764 1.1569 1.1569 1.3447 1.3447 1.1656 1.1656 0.4651
0.4651 1.0535 0.7282 0.7282 0.6546 0.6546 0.7908 0.7908 0.8292 0.7634
0.7634 0.6542 0.6199 0.6199 0.5352 0.4001 0.4001 0.1237 0.3795 0.3795
0.1297 0.1297 0.0778 0.2342 0.2342 0.1436 0.1436 0.1704 0.0134 0.0012
0.0012 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -926.67515510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67808865
PAW double counting = 1564.53369125 -1534.58145134
entropy T*S EENTRO = 0.04973949
eigenvalues EBANDS = -442.19605241
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.87727591 eV
energy without entropy = -44.92701540 energy(sigma->0) = -44.89385574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4553661E-01 (-0.7142850E-02)
number of electron 49.9999979 magnetization 4.4198273
augmentation part 0.2480130 magnetization 0.8061497
Broyden mixing:
rms(total) = 0.26947E+00 rms(broyden)= 0.26942E+00
rms(prec ) = 0.31713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.4893 1.4893 1.5886 1.5886 0.8483 1.1651 1.1651 1.1921 1.1921 0.5154
0.5154 1.0493 0.7229 0.7229 0.8749 0.8749 0.8064 0.8064 0.6167 0.6167
0.7169 0.6476 0.6476 0.5917 0.5917 0.5218 0.3954 0.3954 0.4019 0.3750
0.1399 0.1399 0.0914 0.0914 0.2066 0.2066 0.1709 0.1747 0.1747 0.0135
0.0006 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -927.45797481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79725806
PAW double counting = 1564.96076243 -1535.01372463
entropy T*S EENTRO = 0.06419053
eigenvalues EBANDS = -441.58718765
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.92281252 eV
energy without entropy = -44.98700305 energy(sigma->0) = -44.94420936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) : 0.1399922E+01 (-0.1866685E+01)
number of electron 49.9999980 magnetization 4.4372310
augmentation part 0.2478133 magnetization 0.7913348
Broyden mixing:
rms(total) = 0.32310E+00 rms(broyden)= 0.32301E+00
rms(prec ) = 0.38475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
1.5340 1.5340 1.6028 1.6028 0.9257 1.1890 1.1890 1.1245 1.1245 0.5227
0.5227 1.0492 0.6887 0.6887 0.8599 0.8599 0.8370 0.8370 0.5987 0.5987
0.7165 0.6632 0.6632 0.2431 0.2431 0.6160 0.3939 0.3939 0.5092 0.5092
0.5068 0.3727 0.0999 0.0999 0.2111 0.2111 0.1924 0.1380 0.1541 0.0381
0.0136 0.0012 0.0012 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.04707062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96289315
PAW double counting = 1565.45283387 -1535.48103316
entropy T*S EENTRO = 0.07656380
eigenvalues EBANDS = -439.80094156
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.52289097 eV
energy without entropy = -43.59945477 energy(sigma->0) = -43.54841224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.1430218E+01 (-0.4798181E+00)
number of electron 49.9999979 magnetization 4.6625851
augmentation part 0.2466694 magnetization 1.0292873
Broyden mixing:
rms(total) = 0.24462E+00 rms(broyden)= 0.24459E+00
rms(prec ) = 0.29317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
1.7119 1.7119 1.4208 1.4208 0.6546 0.9188 0.9188 1.1053 0.9805 0.9805
0.9766 0.4335 0.4335 0.8073 0.7377 0.7377 0.5104 0.5104 0.6483 0.6483
0.5207 0.5207 0.5321 0.4903 0.4903 0.4480 0.3387 0.3387 0.1647 0.1647
0.2525 0.2525 0.1669 0.1500 0.0495 0.0177 0.0177 0.0023 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.04429686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96981837
PAW double counting = 1563.59331831 -1533.65595978
entropy T*S EENTRO = 0.08049391
eigenvalues EBANDS = -441.21034627
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.95310877 eV
energy without entropy = -45.03360269 energy(sigma->0) = -44.97994008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1644327E+00 (-0.5454769E-01)
number of electron 49.9999980 magnetization 4.6412223
augmentation part 0.2427817 magnetization 0.9173696
Broyden mixing:
rms(total) = 0.20574E+00 rms(broyden)= 0.20546E+00
rms(prec ) = 0.24903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
1.7757 1.7757 1.5135 1.5135 1.0106 1.0106 0.6943 1.0897 1.0897 0.9611
0.9611 0.4572 0.4572 0.8065 0.7856 0.7285 0.7285 0.5378 0.5378 0.6560
0.6320 0.5733 0.5733 0.4785 0.4785 0.4271 0.3634 0.3634 0.1255 0.1255
0.2693 0.2693 0.1647 0.1647 0.2270 0.1026 0.0215 0.0044 0.0044 0.0014
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -928.09418634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24383831
PAW double counting = 1574.09151894 -1544.20113665
entropy T*S EENTRO = 0.08652240
eigenvalues EBANDS = -441.55796165
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.11754144 eV
energy without entropy = -45.20406383 energy(sigma->0) = -45.14638224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.2921088E+00 (-0.2049685E-01)
number of electron 49.9999980 magnetization 4.6243891
augmentation part 0.2536812 magnetization 0.9529596
Broyden mixing:
rms(total) = 0.19299E+00 rms(broyden)= 0.19273E+00
rms(prec ) = 0.22787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.9654 1.5787 1.5787 1.4601 1.0799 1.0799 0.7381 1.1334 1.1334 1.0151
1.0151 0.4335 0.4335 0.2085 0.7996 0.7996 0.7428 0.7428 0.5484 0.5484
0.6274 0.5675 0.5675 0.5535 0.5535 0.4959 0.4959 0.4273 0.3782 0.3782
0.1597 0.1597 0.2868 0.2868 0.0545 0.1639 0.1441 0.1011 0.0243 0.0014
0.0014 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -927.81186941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39142692
PAW double counting = 1561.65673908 -1531.85260779
entropy T*S EENTRO = 0.07448554
eigenvalues EBANDS = -442.18168811
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.40965022 eV
energy without entropy = -45.48413576 energy(sigma->0) = -45.43447874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1889538E+01 (-0.2346153E+01)
number of electron 49.9999979 magnetization 4.6153000
augmentation part 0.2666617 magnetization 1.0561378
Broyden mixing:
rms(total) = 0.22072E+00 rms(broyden)= 0.22040E+00
rms(prec ) = 0.25628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.2117 1.5651 1.5651 1.0722 1.0722 0.7046 1.2254 1.2254 1.1393 1.0230
1.0230 0.4682 0.4682 0.2428 0.7971 0.7971 0.7332 0.7332 0.5421 0.5421
0.5917 0.5917 0.6151 0.5654 0.5654 0.5392 0.5392 0.3927 0.3927 0.4144
0.1357 0.1357 0.2441 0.2441 0.0554 0.1923 0.1303 0.1303 0.1504 0.0296
0.0015 0.0015 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -495.43644308
-Hartree energ DENC = -927.84102556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.50304942
PAW double counting = 1555.63938168 -1525.91329383
entropy T*S EENTRO = 0.03538279
eigenvalues EBANDS = -440.25747043
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.52011238 eV
energy without entropy = -43.55549517 energy(sigma->0) = -43.53190664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------